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/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-c589dd90/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-c589dd90/inputs/seq.fa: 2 curr_seq: _GCUCUCAAGGAGAACGGCGGCGCCAGACUGGCCGAGUACCACGCC_ curr_seq: _GGCGUGGUACUCGGCCAGUCUGGCGCCGCCGUUCUCCUUGAGAGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCUCUCAAGGAGAACGGCGGCGCCAGACUGGCCGAGUACCACGCC chainId: B, chainSeq: GGCGUGGUACUCGGCCAGUCUGGCGCCGCCGUUCUCCUUGAGAGC 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 45 nucleotides chain B contains 45 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 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 460 n_atoms_counter: 460 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 90.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 90.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 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/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-c589dd90/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-c589dd90/inputs/seq.fa: 2 curr_seq: _GCUCUCAAGGAGAACGGCGGCGCCAGACUGGCCGAGUACCACGCC_ curr_seq: _GGCGUGGUACUCGGCCAGUCUGGCGCCGCCGUUCUCCUUGAGAGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCUCUCAAGGAGAACGGCGGCGCCAGACUGGCCGAGUACCACGCC chainId: B, chainSeq: GGCGUGGUACUCGGCCAGUCUGGCGCCGCCGUUCUCCUUGAGAGC 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 45 nucleotides chain B contains 45 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 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 460 n_atoms_counter: 460 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 90.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 90.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 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/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-c589dd90/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-c589dd90/inputs/seq.fa: 2 curr_seq: _GCUCUCAAGGAGAACGGCGGCGCCAGACUGGCCGAGUACCACGCC_ curr_seq: _GGCGUGGUACUCGGCCAGUCUGGCGCCGCCGUUCUCCUUGAGAGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCUCUCAAGGAGAACGGCGGCGCCAGACUGGCCGAGUACCACGCC chainId: B, chainSeq: GGCGUGGUACUCGGCCAGUCUGGCGCCGCCGUUCUCCUUGAGAGC 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 45 nucleotides chain B contains 45 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 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 460 n_atoms_counter: 460 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 90.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 90.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 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/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-c589dd90/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-c589dd90/inputs/seq.fa: 2 curr_seq: _GCUCUCAAGGAGAACGGCGGCGCCAGACUGGCCGAGUACCACGCC_ curr_seq: _GGCGUGGUACUCGGCCAGUCUGGCGCCGCCGUUCUCCUUGAGAGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCUCUCAAGGAGAACGGCGGCGCCAGACUGGCCGAGUACCACGCC chainId: B, chainSeq: GGCGUGGUACUCGGCCAGUCUGGCGCCGCCGUUCUCCUUGAGAGC 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 45 nucleotides chain B contains 45 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 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 460 n_atoms_counter: 460 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 90.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 90.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 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/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-c589dd90/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-c589dd90/inputs/seq.fa: 2 curr_seq: _GCUCUCAAGGAGAACGGCGGCGCCAGACUGGCCGAGUACCACGCC_ curr_seq: _GGCGUGGUACUCGGCCAGUCUGGCGCCGCCGUUCUCCUUGAGAGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCUCUCAAGGAGAACGGCGGCGCCAGACUGGCCGAGUACCACGCC chainId: B, chainSeq: GGCGUGGUACUCGGCCAGUCUGGCGCCGCCGUUCUCCUUGAGAGC 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 45 nucleotides chain B contains 45 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 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 460 n_atoms_counter: 460 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 90.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 90.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 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/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-c589dd90/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-c589dd90/inputs/seq.fa: 2 curr_seq: _GCUCUCAAGGAGAACGGCGGCGCCAGACUGGCCGAGUACCACGCC_ curr_seq: _GGCGUGGUACUCGGCCAGUCUGGCGCCGCCGUUCUCCUUGAGAGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCUCUCAAGGAGAACGGCGGCGCCAGACUGGCCGAGUACCACGCC chainId: B, chainSeq: GGCGUGGUACUCGGCCAGUCUGGCGCCGCCGUUCUCCUUGAGAGC 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 45 nucleotides chain B contains 45 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 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 460 n_atoms_counter: 460 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 90.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 90.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 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/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-c589dd90/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-c589dd90/inputs/seq.fa: 2 curr_seq: _GCUCUCAAGGAGAACGGCGGCGCCAGACUGGCCGAGUACCACGCC_ curr_seq: _GGCGUGGUACUCGGCCAGUCUGGCGCCGCCGUUCUCCUUGAGAGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCUCUCAAGGAGAACGGCGGCGCCAGACUGGCCGAGUACCACGCC chainId: B, chainSeq: GGCGUGGUACUCGGCCAGUCUGGCGCCGCCGUUCUCCUUGAGAGC 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 45 nucleotides chain B contains 45 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 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 460 n_atoms_counter: 460 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 90.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 90.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 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/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-c589dd90/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-c589dd90/inputs/seq.fa: 2 curr_seq: _GCUCUCAAGGAGAACGGCGGCGCCAGACUGGCCGAGUACCACGCC_ curr_seq: _GGCGUGGUACUCGGCCAGUCUGGCGCCGCCGUUCUCCUUGAGAGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCUCUCAAGGAGAACGGCGGCGCCAGACUGGCCGAGUACCACGCC chainId: B, chainSeq: GGCGUGGUACUCGGCCAGUCUGGCGCCGCCGUUCUCCUUGAGAGC 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 45 nucleotides chain B contains 45 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 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 460 n_atoms_counter: 460 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 90.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 90.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 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: -359.189532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.189532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.189532 (E_RNA) where: Base-Base interactions energy: -8.198 where: short stacking energy: -8.198 Base-Backbone interact. energy: -0.000 local terms energy: -350.991227 where: bonds (distance) C4'-P energy: -87.442 bonds (distance) P-C4' energy: -82.308 flat angles C4'-P-C4' energy: -66.080 flat angles P-C4'-P energy: -75.589 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.964286 Total energy: -359.189532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.189532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.189532 (E_RNA) where: Base-Base interactions energy: -8.198 where: short stacking energy: -8.198 Base-Backbone interact. energy: -0.000 local terms energy: -350.991227 where: bonds (distance) C4'-P energy: -87.442 bonds (distance) P-C4' energy: -82.308 flat angles C4'-P-C4' energy: -66.080 flat angles P-C4'-P energy: -75.589 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.028571 Total energy: -359.189532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.189532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.189532 (E_RNA) where: Base-Base interactions energy: -8.198 where: short stacking energy: -8.198 Base-Backbone interact. energy: -0.000 local terms energy: -350.991227 where: bonds (distance) C4'-P energy: -87.442 bonds (distance) P-C4' energy: -82.308 flat angles C4'-P-C4' energy: -66.080 flat angles P-C4'-P energy: -75.589 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.092857 Total energy: -359.189532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.189532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.189532 (E_RNA) where: Base-Base interactions energy: -8.198 where: short stacking energy: -8.198 Base-Backbone interact. energy: -0.000 local terms energy: -350.991227 where: bonds (distance) C4'-P energy: -87.442 bonds (distance) P-C4' energy: -82.308 flat angles C4'-P-C4' energy: -66.080 flat angles P-C4'-P energy: -75.589 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.157143 Total energy: -359.189532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.189532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.189532 (E_RNA) where: Base-Base interactions energy: -8.198 where: short stacking energy: -8.198 Base-Backbone interact. energy: -0.000 local terms energy: -350.991227 where: bonds (distance) C4'-P energy: -87.442 bonds (distance) P-C4' energy: -82.308 flat angles C4'-P-C4' energy: -66.080 flat angles P-C4'-P energy: -75.589 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.221429 Total energy: -359.189532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.189532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.189532 (E_RNA) where: Base-Base interactions energy: -8.198 where: short stacking energy: -8.198 Base-Backbone interact. energy: -0.000 local terms energy: -350.991227 where: bonds (distance) C4'-P energy: -87.442 bonds (distance) P-C4' energy: -82.308 flat angles C4'-P-C4' energy: -66.080 flat angles P-C4'-P energy: -75.589 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.285714 Total energy: -359.189532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.189532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.189532 (E_RNA) where: Base-Base interactions energy: -8.198 where: short stacking energy: -8.198 Base-Backbone interact. energy: -0.000 local terms energy: -350.991227 where: bonds (distance) C4'-P energy: -87.442 bonds (distance) P-C4' energy: -82.308 flat angles C4'-P-C4' energy: -66.080 flat angles P-C4'-P energy: -75.589 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -359.189532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.189532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.189532 (E_RNA) where: Base-Base interactions energy: -8.198 where: short stacking energy: -8.198 Base-Backbone interact. energy: -0.000 local terms energy: -350.991227 where: bonds (distance) C4'-P energy: -87.442 bonds (distance) P-C4' energy: -82.308 flat angles C4'-P-C4' energy: -66.080 flat angles P-C4'-P energy: -75.589 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -432.491023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.491023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.491023 (E_RNA) where: Base-Base interactions energy: -176.214 where: short stacking energy: -176.214 Base-Backbone interact. energy: 0.355 local terms energy: -256.631554 where: bonds (distance) C4'-P energy: -59.573 bonds (distance) P-C4' energy: -67.760 flat angles C4'-P-C4' energy: -56.444 flat angles P-C4'-P energy: -40.787 tors. eta vs tors. theta energy: -32.068 Dist. restrs. and SS energy: 0.000 (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: 2 Temperature: 0.964286 Total energy: -388.808631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.808631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.808631 (E_RNA) where: Base-Base interactions energy: -160.740 where: short stacking energy: -156.536 Base-Backbone interact. energy: 0.973 local terms energy: -229.496676 where: bonds (distance) C4'-P energy: -52.811 bonds (distance) P-C4' energy: -62.850 flat angles C4'-P-C4' energy: -60.222 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.028571 Total energy: -377.604658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.604658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.604658 (E_RNA) where: Base-Base interactions energy: -150.484 where: short stacking energy: -148.925 Base-Backbone interact. energy: 0.503 local terms energy: -227.623628 where: bonds (distance) C4'-P energy: -54.491 bonds (distance) P-C4' energy: -59.455 flat angles C4'-P-C4' energy: -60.914 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -27.447 Dist. restrs. and SS energy: 0.000 (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: 2 Temperature: 1.092857 Total energy: -365.244751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.244751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.244751 (E_RNA) where: Base-Base interactions energy: -131.242 where: short stacking energy: -131.242 Base-Backbone interact. energy: -0.001 local terms energy: -234.050342 where: bonds (distance) C4'-P energy: -56.625 bonds (distance) P-C4' energy: -56.092 flat angles C4'-P-C4' energy: -45.804 flat angles P-C4'-P energy: -38.189 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.157143 Total energy: -360.864042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.864042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.864042 (E_RNA) where: Base-Base interactions energy: -53.504 where: short stacking energy: -53.504 Base-Backbone interact. energy: -0.000 local terms energy: -307.360338 where: bonds (distance) C4'-P energy: -72.527 bonds (distance) P-C4' energy: -58.205 flat angles C4'-P-C4' energy: -68.307 flat angles P-C4'-P energy: -68.439 tors. eta vs tors. theta energy: -39.882 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.221429 Total energy: -369.686844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.686844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.686844 (E_RNA) where: Base-Base interactions energy: -86.096 where: short stacking energy: -86.096 Base-Backbone interact. energy: -0.000 local terms energy: -283.590811 where: bonds (distance) C4'-P energy: -59.369 bonds (distance) P-C4' energy: -65.253 flat angles C4'-P-C4' energy: -62.038 flat angles P-C4'-P energy: -59.099 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.285714 Total energy: -359.663348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.663348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.663348 (E_RNA) where: Base-Base interactions energy: -15.122 where: short stacking energy: -15.122 Base-Backbone interact. energy: -0.000 local terms energy: -344.541567 where: bonds (distance) C4'-P energy: -85.534 bonds (distance) P-C4' energy: -79.542 flat angles C4'-P-C4' energy: -64.931 flat angles P-C4'-P energy: -74.732 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 0.000 (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: 2 Temperature: 1.350000 Total energy: -359.554430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.554430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.554430 (E_RNA) where: Base-Base interactions energy: -36.233 where: short stacking energy: -36.233 Base-Backbone interact. energy: -0.000 local terms energy: -323.321477 where: bonds (distance) C4'-P energy: -74.660 bonds (distance) P-C4' energy: -68.234 flat angles C4'-P-C4' energy: -69.242 flat angles P-C4'-P energy: -70.188 tors. eta vs tors. theta energy: -40.997 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -449.329494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.329494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.329494 (E_RNA) where: Base-Base interactions energy: -191.461 where: short stacking energy: -191.461 Base-Backbone interact. energy: -0.005 local terms energy: -257.863775 where: bonds (distance) C4'-P energy: -62.686 bonds (distance) P-C4' energy: -63.309 flat angles C4'-P-C4' energy: -60.996 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.964286 Total energy: -444.452643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.452643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.452643 (E_RNA) where: Base-Base interactions energy: -186.113 where: short stacking energy: -183.435 Base-Backbone interact. energy: -0.003 local terms energy: -258.481553 where: bonds (distance) C4'-P energy: -60.961 bonds (distance) P-C4' energy: -56.499 flat angles C4'-P-C4' energy: -62.074 flat angles P-C4'-P energy: -35.810 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.028571 Total energy: -423.562328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.562328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.562328 (E_RNA) where: Base-Base interactions energy: -188.843 where: short stacking energy: -183.042 Base-Backbone interact. energy: -0.121 local terms energy: -235.254229 where: bonds (distance) C4'-P energy: -58.948 bonds (distance) P-C4' energy: -60.336 flat angles C4'-P-C4' energy: -57.774 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -35.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.092857 Total energy: -366.809056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.809056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.809056 (E_RNA) where: Base-Base interactions energy: -144.044 where: short stacking energy: -144.044 Base-Backbone interact. energy: -0.177 local terms energy: -222.587681 where: bonds (distance) C4'-P energy: -54.545 bonds (distance) P-C4' energy: -60.174 flat angles C4'-P-C4' energy: -47.558 flat angles P-C4'-P energy: -32.224 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 0.000 (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: 3 Temperature: 1.157143 Total energy: -339.378809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.378809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.378809 (E_RNA) where: Base-Base interactions energy: -127.848 where: short stacking energy: -127.380 Base-Backbone interact. energy: -0.098 local terms energy: -211.815995 where: bonds (distance) C4'-P energy: -55.736 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -47.269 flat angles P-C4'-P energy: -38.211 tors. eta vs tors. theta energy: -23.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.221429 Total energy: -307.135508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.135508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.135508 (E_RNA) where: Base-Base interactions energy: -111.408 where: short stacking energy: -109.404 Base-Backbone interact. energy: -0.180 local terms energy: -195.546769 where: bonds (distance) C4'-P energy: -53.978 bonds (distance) P-C4' energy: -51.948 flat angles C4'-P-C4' energy: -46.752 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -9.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.285714 Total energy: -278.936867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.936867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.936867 (E_RNA) where: Base-Base interactions energy: -97.758 where: short stacking energy: -92.368 Base-Backbone interact. energy: 1.869 local terms energy: -183.047846 where: bonds (distance) C4'-P energy: -49.014 bonds (distance) P-C4' energy: -54.617 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -21.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -256.402681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.402681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.402681 (E_RNA) where: Base-Base interactions energy: -86.239 where: short stacking energy: -81.733 Base-Backbone interact. energy: 0.327 local terms energy: -170.490037 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -55.199 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -1.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -447.876256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.876256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.876256 (E_RNA) where: Base-Base interactions energy: -186.639 where: short stacking energy: -186.639 Base-Backbone interact. energy: -0.044 local terms energy: -261.193437 where: bonds (distance) C4'-P energy: -61.371 bonds (distance) P-C4' energy: -60.343 flat angles C4'-P-C4' energy: -63.862 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -42.721 Dist. restrs. and SS energy: 0.000 (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: 4 Temperature: 0.964286 Total energy: -422.185861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.185861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.185861 (E_RNA) where: Base-Base interactions energy: -174.035 where: short stacking energy: -174.035 Base-Backbone interact. energy: -0.141 local terms energy: -248.009989 where: bonds (distance) C4'-P energy: -55.237 bonds (distance) P-C4' energy: -60.160 flat angles C4'-P-C4' energy: -60.652 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.028571 Total energy: -388.660062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.660062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.660062 (E_RNA) where: Base-Base interactions energy: -166.137 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.288 local terms energy: -222.235108 where: bonds (distance) C4'-P energy: -47.854 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -51.562 flat angles P-C4'-P energy: -42.945 tors. eta vs tors. theta energy: -30.352 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 4 Temperature: 1.092857 Total energy: -357.181360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.181360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.181360 (E_RNA) where: Base-Base interactions energy: -157.282 where: short stacking energy: -154.848 Base-Backbone interact. energy: 0.419 local terms energy: -201.162344 where: bonds (distance) C4'-P energy: -52.867 bonds (distance) P-C4' energy: -55.736 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -29.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.157143 Total energy: -328.121289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.121289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.121289 (E_RNA) where: Base-Base interactions energy: -134.318 where: short stacking energy: -126.225 Base-Backbone interact. energy: 0.306 local terms energy: -194.109337 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -53.426 flat angles C4'-P-C4' energy: -48.526 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.221429 Total energy: -309.707666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.707666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.707666 (E_RNA) where: Base-Base interactions energy: -116.354 where: short stacking energy: -101.875 Base-Backbone interact. energy: -0.854 local terms energy: -192.500585 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -57.977 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -12.200 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: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.285714 Total energy: -303.299968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.299968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.299968 (E_RNA) where: Base-Base interactions energy: -107.444 where: short stacking energy: -103.533 Base-Backbone interact. energy: -0.491 local terms energy: -195.365048 where: bonds (distance) C4'-P energy: -49.379 bonds (distance) P-C4' energy: -57.298 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -12.246 Dist. restrs. and SS energy: 0.000 (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: 4 Temperature: 1.350000 Total energy: -245.028975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.028975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.028975 (E_RNA) where: Base-Base interactions energy: -88.349 where: short stacking energy: -87.918 Base-Backbone interact. energy: 0.751 local terms energy: -157.431107 where: bonds (distance) C4'-P energy: -49.867 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: 0.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -463.996865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.996865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.996865 (E_RNA) where: Base-Base interactions energy: -222.510 where: short stacking energy: -219.818 Base-Backbone interact. energy: -0.102 local terms energy: -241.385543 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -62.822 flat angles C4'-P-C4' energy: -53.243 flat angles P-C4'-P energy: -40.216 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: 0.000 (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: 5 Temperature: 0.964286 Total energy: -443.831426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.831426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.831426 (E_RNA) where: Base-Base interactions energy: -189.231 where: short stacking energy: -189.231 Base-Backbone interact. energy: -0.007 local terms energy: -255.533384 where: bonds (distance) C4'-P energy: -62.851 bonds (distance) P-C4' energy: -54.011 flat angles C4'-P-C4' energy: -55.575 flat angles P-C4'-P energy: -38.577 tors. eta vs tors. theta energy: -44.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 5 Temperature: 1.028571 Total energy: -385.859090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.859090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.859090 (E_RNA) where: Base-Base interactions energy: -151.697 where: short stacking energy: -151.241 Base-Backbone interact. energy: -0.561 local terms energy: -233.600746 where: bonds (distance) C4'-P energy: -53.414 bonds (distance) P-C4' energy: -59.796 flat angles C4'-P-C4' energy: -51.571 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -34.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.092857 Total energy: -373.307583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.307583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.307583 (E_RNA) where: Base-Base interactions energy: -143.013 where: short stacking energy: -142.361 Base-Backbone interact. energy: -0.125 local terms energy: -230.246847 where: bonds (distance) C4'-P energy: -56.127 bonds (distance) P-C4' energy: -67.271 flat angles C4'-P-C4' energy: -51.281 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -22.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 5 Temperature: 1.157143 Total energy: -328.863662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.863662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.863662 (E_RNA) where: Base-Base interactions energy: -129.743 where: short stacking energy: -129.490 Base-Backbone interact. energy: -0.166 local terms energy: -199.664215 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -52.144 flat angles C4'-P-C4' energy: -53.935 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -22.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.221429 Total energy: -286.101135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.101135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.101135 (E_RNA) where: Base-Base interactions energy: -102.692 where: short stacking energy: -102.711 Base-Backbone interact. energy: -0.597 local terms energy: -184.990078 where: bonds (distance) C4'-P energy: -57.146 bonds (distance) P-C4' energy: -55.673 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -5.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.179 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.285714 Total energy: -260.628982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.628982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.628982 (E_RNA) where: Base-Base interactions energy: -107.237 where: short stacking energy: -99.619 Base-Backbone interact. energy: 0.001 local terms energy: -153.392819 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -8.347 Dist. restrs. and SS energy: 0.000 (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: 5 Temperature: 1.350000 Total energy: -271.324602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.324602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.324602 (E_RNA) where: Base-Base interactions energy: -106.797 where: short stacking energy: -106.785 Base-Backbone interact. energy: 1.978 local terms energy: -166.505141 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -59.872 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -6.626 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -451.236618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.236618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.236618 (E_RNA) where: Base-Base interactions energy: -195.644 where: short stacking energy: -194.706 Base-Backbone interact. energy: -0.152 local terms energy: -255.441104 where: bonds (distance) C4'-P energy: -56.414 bonds (distance) P-C4' energy: -66.152 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.964286 Total energy: -437.421849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.421849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.421849 (E_RNA) where: Base-Base interactions energy: -202.646 where: short stacking energy: -202.646 Base-Backbone interact. energy: -0.029 local terms energy: -235.013473 where: bonds (distance) C4'-P energy: -51.831 bonds (distance) P-C4' energy: -55.765 flat angles C4'-P-C4' energy: -51.493 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.028571 Total energy: -397.438859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.438859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.438859 (E_RNA) where: Base-Base interactions energy: -148.052 where: short stacking energy: -148.952 Base-Backbone interact. energy: -0.367 local terms energy: -249.020785 where: bonds (distance) C4'-P energy: -57.652 bonds (distance) P-C4' energy: -57.635 flat angles C4'-P-C4' energy: -59.993 flat angles P-C4'-P energy: -37.052 tors. eta vs tors. theta energy: -36.689 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: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.092857 Total energy: -359.651629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.651629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.651629 (E_RNA) where: Base-Base interactions energy: -154.256 where: short stacking energy: -153.945 Base-Backbone interact. energy: -0.247 local terms energy: -205.149131 where: bonds (distance) C4'-P energy: -48.114 bonds (distance) P-C4' energy: -52.327 flat angles C4'-P-C4' energy: -49.033 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -24.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.157143 Total energy: -320.808954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.808954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.808954 (E_RNA) where: Base-Base interactions energy: -130.149 where: short stacking energy: -129.395 Base-Backbone interact. energy: -0.247 local terms energy: -191.007112 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -60.185 flat angles C4'-P-C4' energy: -50.231 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -23.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.221429 Total energy: -308.994672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.994672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.994672 (E_RNA) where: Base-Base interactions energy: -113.804 where: short stacking energy: -111.590 Base-Backbone interact. energy: -0.836 local terms energy: -194.355496 where: bonds (distance) C4'-P energy: -50.555 bonds (distance) P-C4' energy: -58.815 flat angles C4'-P-C4' energy: -54.945 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -7.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.285714 Total energy: -281.113095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.113095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.113095 (E_RNA) where: Base-Base interactions energy: -102.609 where: short stacking energy: -102.609 Base-Backbone interact. energy: -0.033 local terms energy: -179.048397 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -55.409 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -8.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -264.857211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.857211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.857211 (E_RNA) where: Base-Base interactions energy: -82.139 where: short stacking energy: -82.139 Base-Backbone interact. energy: -0.296 local terms energy: -182.421889 where: bonds (distance) C4'-P energy: -48.768 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -14.754 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -492.972737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.972737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.972737 (E_RNA) where: Base-Base interactions energy: -217.588 where: short stacking energy: -216.093 Base-Backbone interact. energy: -0.233 local terms energy: -275.151382 where: bonds (distance) C4'-P energy: -51.526 bonds (distance) P-C4' energy: -60.932 flat angles C4'-P-C4' energy: -61.551 flat angles P-C4'-P energy: -44.695 tors. eta vs tors. theta energy: -56.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.964286 Total energy: -453.962826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.962826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.962826 (E_RNA) where: Base-Base interactions energy: -204.026 where: short stacking energy: -204.026 Base-Backbone interact. energy: -0.161 local terms energy: -249.776192 where: bonds (distance) C4'-P energy: -54.816 bonds (distance) P-C4' energy: -55.512 flat angles C4'-P-C4' energy: -52.434 flat angles P-C4'-P energy: -38.366 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.028571 Total energy: -423.183137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.183137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.183137 (E_RNA) where: Base-Base interactions energy: -185.695 where: short stacking energy: -183.598 Base-Backbone interact. energy: -0.173 local terms energy: -237.315056 where: bonds (distance) C4'-P energy: -54.961 bonds (distance) P-C4' energy: -55.416 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -45.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.092857 Total energy: -412.718066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.718066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.718066 (E_RNA) where: Base-Base interactions energy: -178.728 where: short stacking energy: -171.899 Base-Backbone interact. energy: 1.470 local terms energy: -235.460223 where: bonds (distance) C4'-P energy: -49.362 bonds (distance) P-C4' energy: -58.370 flat angles C4'-P-C4' energy: -58.651 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -33.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 7 Temperature: 1.157143 Total energy: -301.388934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.388934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.388934 (E_RNA) where: Base-Base interactions energy: -124.678 where: short stacking energy: -115.863 Base-Backbone interact. energy: -0.503 local terms energy: -176.207459 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -10.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.221429 Total energy: -308.272783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.272783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.272783 (E_RNA) where: Base-Base interactions energy: -115.279 where: short stacking energy: -113.065 Base-Backbone interact. energy: -0.169 local terms energy: -193.194929 where: bonds (distance) C4'-P energy: -44.881 bonds (distance) P-C4' energy: -58.833 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -18.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.285714 Total energy: -295.427275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.427275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.427275 (E_RNA) where: Base-Base interactions energy: -101.867 where: short stacking energy: -100.227 Base-Backbone interact. energy: 1.232 local terms energy: -195.455707 where: bonds (distance) C4'-P energy: -52.002 bonds (distance) P-C4' energy: -57.585 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -7.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -254.595280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.595280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.595280 (E_RNA) where: Base-Base interactions energy: -83.357 where: short stacking energy: -80.146 Base-Backbone interact. energy: 0.007 local terms energy: -171.245365 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -49.892 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -6.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -477.477046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.477046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.477046 (E_RNA) where: Base-Base interactions energy: -220.009 where: short stacking energy: -218.505 Base-Backbone interact. energy: -0.242 local terms energy: -260.350545 where: bonds (distance) C4'-P energy: -55.568 bonds (distance) P-C4' energy: -64.021 flat angles C4'-P-C4' energy: -62.915 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.124 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.964286 Total energy: -466.309199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.309199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.309199 (E_RNA) where: Base-Base interactions energy: -209.377 where: short stacking energy: -203.038 Base-Backbone interact. energy: -0.174 local terms energy: -256.757807 where: bonds (distance) C4'-P energy: -55.543 bonds (distance) P-C4' energy: -53.448 flat angles C4'-P-C4' energy: -62.289 flat angles P-C4'-P energy: -39.153 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.028571 Total energy: -430.039986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.039986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.039986 (E_RNA) where: Base-Base interactions energy: -192.592 where: short stacking energy: -186.650 Base-Backbone interact. energy: 2.480 local terms energy: -239.927904 where: bonds (distance) C4'-P energy: -50.728 bonds (distance) P-C4' energy: -51.568 flat angles C4'-P-C4' energy: -59.959 flat angles P-C4'-P energy: -40.025 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.092857 Total energy: -350.430427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.430427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.430427 (E_RNA) where: Base-Base interactions energy: -146.388 where: short stacking energy: -137.637 Base-Backbone interact. energy: -0.315 local terms energy: -203.727329 where: bonds (distance) C4'-P energy: -50.562 bonds (distance) P-C4' energy: -50.094 flat angles C4'-P-C4' energy: -48.680 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -25.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.157143 Total energy: -313.701116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.701116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.701116 (E_RNA) where: Base-Base interactions energy: -113.980 where: short stacking energy: -112.079 Base-Backbone interact. energy: 0.436 local terms energy: -200.156997 where: bonds (distance) C4'-P energy: -48.788 bonds (distance) P-C4' energy: -58.497 flat angles C4'-P-C4' energy: -48.471 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -22.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.221429 Total energy: -292.105373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.105373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.105373 (E_RNA) where: Base-Base interactions energy: -124.516 where: short stacking energy: -114.341 Base-Backbone interact. energy: -0.723 local terms energy: -166.866881 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -56.101 flat angles C4'-P-C4' energy: -48.836 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -6.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.285714 Total energy: -238.064479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.064479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.064479 (E_RNA) where: Base-Base interactions energy: -73.502 where: short stacking energy: -61.568 Base-Backbone interact. energy: 0.151 local terms energy: -164.714274 where: bonds (distance) C4'-P energy: -45.697 bonds (distance) P-C4' energy: -52.406 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -3.060 Dist. restrs. and SS energy: 0.000 (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: 8 Temperature: 1.350000 Total energy: -229.487348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.487348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.487348 (E_RNA) where: Base-Base interactions energy: -94.499 where: short stacking energy: -84.677 Base-Backbone interact. energy: -0.161 local terms energy: -134.826836 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: 5.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -505.908474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.908474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.908474 (E_RNA) where: Base-Base interactions energy: -227.455 where: short stacking energy: -227.455 Base-Backbone interact. energy: -0.072 local terms energy: -278.382043 where: bonds (distance) C4'-P energy: -53.585 bonds (distance) P-C4' energy: -61.961 flat angles C4'-P-C4' energy: -59.858 flat angles P-C4'-P energy: -41.852 tors. eta vs tors. theta energy: -61.126 Dist. restrs. and SS energy: 0.000 (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: 9 Temperature: 0.964286 Total energy: -460.600998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.600998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.600998 (E_RNA) where: Base-Base interactions energy: -208.292 where: short stacking energy: -193.386 Base-Backbone interact. energy: -0.141 local terms energy: -252.167891 where: bonds (distance) C4'-P energy: -53.264 bonds (distance) P-C4' energy: -61.571 flat angles C4'-P-C4' energy: -63.675 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.028571 Total energy: -445.455199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.455199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.455199 (E_RNA) where: Base-Base interactions energy: -197.247 where: short stacking energy: -196.458 Base-Backbone interact. energy: -0.298 local terms energy: -247.910336 where: bonds (distance) C4'-P energy: -52.536 bonds (distance) P-C4' energy: -63.133 flat angles C4'-P-C4' energy: -52.686 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.092857 Total energy: -331.182050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.182050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.182050 (E_RNA) where: Base-Base interactions energy: -120.170 where: short stacking energy: -113.761 Base-Backbone interact. energy: -0.498 local terms energy: -210.678474 where: bonds (distance) C4'-P energy: -53.577 bonds (distance) P-C4' energy: -59.321 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -42.984 tors. eta vs tors. theta energy: -11.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.157143 Total energy: -337.319327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.319327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.319327 (E_RNA) where: Base-Base interactions energy: -127.775 where: short stacking energy: -126.232 Base-Backbone interact. energy: 1.282 local terms energy: -210.825917 where: bonds (distance) C4'-P energy: -56.163 bonds (distance) P-C4' energy: -59.072 flat angles C4'-P-C4' energy: -55.549 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -15.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.221429 Total energy: -310.697392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.697392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.697392 (E_RNA) where: Base-Base interactions energy: -115.814 where: short stacking energy: -106.699 Base-Backbone interact. energy: 0.432 local terms energy: -195.315309 where: bonds (distance) C4'-P energy: -59.310 bonds (distance) P-C4' energy: -51.365 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -8.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.285714 Total energy: -239.919768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.919768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.919768 (E_RNA) where: Base-Base interactions energy: -81.183 where: short stacking energy: -68.834 Base-Backbone interact. energy: -0.984 local terms energy: -157.752746 where: bonds (distance) C4'-P energy: -50.931 bonds (distance) P-C4' energy: -52.952 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: 10.989 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: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -248.708879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.708879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.708879 (E_RNA) where: Base-Base interactions energy: -101.981 where: short stacking energy: -86.828 Base-Backbone interact. energy: 0.790 local terms energy: -147.518291 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -48.170 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: 3.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -517.026498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.026498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.026498 (E_RNA) where: Base-Base interactions energy: -248.349 where: short stacking energy: -246.072 Base-Backbone interact. energy: -0.157 local terms energy: -268.520333 where: bonds (distance) C4'-P energy: -54.480 bonds (distance) P-C4' energy: -61.419 flat angles C4'-P-C4' energy: -56.959 flat angles P-C4'-P energy: -42.519 tors. eta vs tors. theta energy: -53.143 Dist. restrs. and SS energy: 0.000 (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: 10 Temperature: 0.964286 Total energy: -452.810529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.810529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.810529 (E_RNA) where: Base-Base interactions energy: -193.986 where: short stacking energy: -178.278 Base-Backbone interact. energy: 0.077 local terms energy: -258.902099 where: bonds (distance) C4'-P energy: -62.544 bonds (distance) P-C4' energy: -60.715 flat angles C4'-P-C4' energy: -61.844 flat angles P-C4'-P energy: -36.904 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.028571 Total energy: -433.051966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.051966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.051966 (E_RNA) where: Base-Base interactions energy: -206.633 where: short stacking energy: -206.633 Base-Backbone interact. energy: -0.391 local terms energy: -226.027879 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -56.025 flat angles C4'-P-C4' energy: -56.449 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.092857 Total energy: -352.260495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.260495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.260495 (E_RNA) where: Base-Base interactions energy: -150.470 where: short stacking energy: -137.694 Base-Backbone interact. energy: -0.539 local terms energy: -201.251924 where: bonds (distance) C4'-P energy: -61.218 bonds (distance) P-C4' energy: -49.821 flat angles C4'-P-C4' energy: -49.968 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -9.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 10 Temperature: 1.157143 Total energy: -312.406041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.406041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.406041 (E_RNA) where: Base-Base interactions energy: -135.976 where: short stacking energy: -128.348 Base-Backbone interact. energy: 1.498 local terms energy: -177.928208 where: bonds (distance) C4'-P energy: -51.035 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -19.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.221429 Total energy: -279.243573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.243573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.243573 (E_RNA) where: Base-Base interactions energy: -88.998 where: short stacking energy: -88.998 Base-Backbone interact. energy: 1.531 local terms energy: -192.855721 where: bonds (distance) C4'-P energy: -57.217 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -52.570 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -6.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.285714 Total energy: -279.726935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.726935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.726935 (E_RNA) where: Base-Base interactions energy: -127.573 where: short stacking energy: -92.623 Base-Backbone interact. energy: 2.413 local terms energy: -154.566563 where: bonds (distance) C4'-P energy: -46.587 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: 4.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -240.445381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.445381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.445381 (E_RNA) where: Base-Base interactions energy: -86.641 where: short stacking energy: -80.570 Base-Backbone interact. energy: -0.098 local terms energy: -153.706440 where: bonds (distance) C4'-P energy: -54.676 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: 8.197 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: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -478.601059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.601059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.601059 (E_RNA) where: Base-Base interactions energy: -223.369 where: short stacking energy: -223.369 Base-Backbone interact. energy: 0.222 local terms energy: -255.454723 where: bonds (distance) C4'-P energy: -54.217 bonds (distance) P-C4' energy: -56.314 flat angles C4'-P-C4' energy: -57.740 flat angles P-C4'-P energy: -38.819 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.964286 Total energy: -436.457947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.457947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.457947 (E_RNA) where: Base-Base interactions energy: -193.136 where: short stacking energy: -185.614 Base-Backbone interact. energy: -0.607 local terms energy: -242.714831 where: bonds (distance) C4'-P energy: -57.075 bonds (distance) P-C4' energy: -57.970 flat angles C4'-P-C4' energy: -57.734 flat angles P-C4'-P energy: -35.600 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.028571 Total energy: -424.882545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.882545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.882545 (E_RNA) where: Base-Base interactions energy: -170.120 where: short stacking energy: -153.231 Base-Backbone interact. energy: -0.537 local terms energy: -254.225922 where: bonds (distance) C4'-P energy: -52.196 bonds (distance) P-C4' energy: -69.966 flat angles C4'-P-C4' energy: -60.809 flat angles P-C4'-P energy: -40.223 tors. eta vs tors. theta energy: -31.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.092857 Total energy: -349.307110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.307110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.307110 (E_RNA) where: Base-Base interactions energy: -140.864 where: short stacking energy: -140.864 Base-Backbone interact. energy: -0.504 local terms energy: -207.938992 where: bonds (distance) C4'-P energy: -54.716 bonds (distance) P-C4' energy: -58.865 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -18.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.157143 Total energy: -319.875043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.875043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.875043 (E_RNA) where: Base-Base interactions energy: -128.272 where: short stacking energy: -127.804 Base-Backbone interact. energy: -0.436 local terms energy: -191.167391 where: bonds (distance) C4'-P energy: -53.770 bonds (distance) P-C4' energy: -57.165 flat angles C4'-P-C4' energy: -36.422 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -16.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.221429 Total energy: -302.395645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.395645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.395645 (E_RNA) where: Base-Base interactions energy: -118.899 where: short stacking energy: -91.388 Base-Backbone interact. energy: 1.651 local terms energy: -185.147485 where: bonds (distance) C4'-P energy: -53.176 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -50.915 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -5.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.285714 Total energy: -269.730300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.730300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.730300 (E_RNA) where: Base-Base interactions energy: -113.014 where: short stacking energy: -95.993 Base-Backbone interact. energy: -0.198 local terms energy: -156.517797 where: bonds (distance) C4'-P energy: -50.479 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: 10.755 Dist. restrs. and SS energy: 0.000 (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: 11 Temperature: 1.350000 Total energy: -226.946919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.946919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.946919 (E_RNA) where: Base-Base interactions energy: -77.396 where: short stacking energy: -71.776 Base-Backbone interact. energy: -1.188 local terms energy: -148.363305 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: 8.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -474.616557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.616557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.616557 (E_RNA) where: Base-Base interactions energy: -224.496 where: short stacking energy: -223.744 Base-Backbone interact. energy: -0.018 local terms energy: -250.102060 where: bonds (distance) C4'-P energy: -58.797 bonds (distance) P-C4' energy: -56.138 flat angles C4'-P-C4' energy: -52.145 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.964286 Total energy: -446.105177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.105177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.105177 (E_RNA) where: Base-Base interactions energy: -207.498 where: short stacking energy: -207.071 Base-Backbone interact. energy: 0.411 local terms energy: -239.018600 where: bonds (distance) C4'-P energy: -57.629 bonds (distance) P-C4' energy: -53.819 flat angles C4'-P-C4' energy: -55.178 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -41.635 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: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.028571 Total energy: -402.028033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.028033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.028033 (E_RNA) where: Base-Base interactions energy: -180.051 where: short stacking energy: -167.017 Base-Backbone interact. energy: 0.008 local terms energy: -221.984817 where: bonds (distance) C4'-P energy: -56.175 bonds (distance) P-C4' energy: -59.041 flat angles C4'-P-C4' energy: -49.840 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -33.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.092857 Total energy: -385.413690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.413690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.413690 (E_RNA) where: Base-Base interactions energy: -174.649 where: short stacking energy: -165.456 Base-Backbone interact. energy: -0.766 local terms energy: -212.363673 where: bonds (distance) C4'-P energy: -59.129 bonds (distance) P-C4' energy: -51.915 flat angles C4'-P-C4' energy: -45.592 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -32.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.365 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.157143 Total energy: -328.996801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.996801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.996801 (E_RNA) where: Base-Base interactions energy: -137.434 where: short stacking energy: -93.819 Base-Backbone interact. energy: 3.059 local terms energy: -194.621718 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -58.796 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -9.919 Dist. restrs. and SS energy: 0.000 (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: 12 Temperature: 1.221429 Total energy: -272.908730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.908730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.908730 (E_RNA) where: Base-Base interactions energy: -91.691 where: short stacking energy: -85.203 Base-Backbone interact. energy: -0.552 local terms energy: -180.666509 where: bonds (distance) C4'-P energy: -49.217 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -11.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.285714 Total energy: -248.656350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.656350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.656350 (E_RNA) where: Base-Base interactions energy: -89.521 where: short stacking energy: -80.200 Base-Backbone interact. energy: -0.737 local terms energy: -158.398531 where: bonds (distance) C4'-P energy: -45.084 bonds (distance) P-C4' energy: -64.144 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: 6.727 Dist. restrs. and SS energy: 0.000 (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: 12 Temperature: 1.350000 Total energy: -201.951759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.951759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.951759 (E_RNA) where: Base-Base interactions energy: -51.147 where: short stacking energy: -47.662 Base-Backbone interact. energy: 0.167 local terms energy: -150.971465 where: bonds (distance) C4'-P energy: -50.966 bonds (distance) P-C4' energy: -54.630 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: 12.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -488.616256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.616256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.616256 (E_RNA) where: Base-Base interactions energy: -222.295 where: short stacking energy: -222.295 Base-Backbone interact. energy: 0.160 local terms energy: -266.480763 where: bonds (distance) C4'-P energy: -57.123 bonds (distance) P-C4' energy: -59.440 flat angles C4'-P-C4' energy: -58.702 flat angles P-C4'-P energy: -38.164 tors. eta vs tors. theta energy: -53.053 Dist. restrs. and SS energy: 0.000 (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: 13 Temperature: 0.964286 Total energy: -435.769028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.769028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.769028 (E_RNA) where: Base-Base interactions energy: -180.188 where: short stacking energy: -180.188 Base-Backbone interact. energy: -1.070 local terms energy: -254.511167 where: bonds (distance) C4'-P energy: -52.285 bonds (distance) P-C4' energy: -58.527 flat angles C4'-P-C4' energy: -57.202 flat angles P-C4'-P energy: -39.100 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.028571 Total energy: -409.529717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.529717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.529717 (E_RNA) where: Base-Base interactions energy: -181.829 where: short stacking energy: -169.062 Base-Backbone interact. energy: 0.362 local terms energy: -228.063173 where: bonds (distance) C4'-P energy: -58.034 bonds (distance) P-C4' energy: -59.985 flat angles C4'-P-C4' energy: -56.862 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -26.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.092857 Total energy: -378.301061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.301061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.301061 (E_RNA) where: Base-Base interactions energy: -171.247 where: short stacking energy: -148.559 Base-Backbone interact. energy: -0.462 local terms energy: -206.591361 where: bonds (distance) C4'-P energy: -57.140 bonds (distance) P-C4' energy: -38.794 flat angles C4'-P-C4' energy: -58.433 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -16.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.157143 Total energy: -366.563173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.563173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.563173 (E_RNA) where: Base-Base interactions energy: -171.085 where: short stacking energy: -112.710 Base-Backbone interact. energy: -0.334 local terms energy: -195.144124 where: bonds (distance) C4'-P energy: -52.072 bonds (distance) P-C4' energy: -57.745 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -7.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.221429 Total energy: -295.870562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.870562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.870562 (E_RNA) where: Base-Base interactions energy: -119.594 where: short stacking energy: -106.768 Base-Backbone interact. energy: -0.359 local terms energy: -175.918381 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -53.699 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -12.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.285714 Total energy: -264.656914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.656914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.656914 (E_RNA) where: Base-Base interactions energy: -101.480 where: short stacking energy: -98.284 Base-Backbone interact. energy: -0.985 local terms energy: -162.192039 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -52.574 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -5.327 Dist. restrs. and SS energy: 0.000 (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: 13 Temperature: 1.350000 Total energy: -244.164934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.164934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.164934 (E_RNA) where: Base-Base interactions energy: -91.546 where: short stacking energy: -85.236 Base-Backbone interact. energy: -0.547 local terms energy: -152.072282 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: 2.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -490.223905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.223905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.223905 (E_RNA) where: Base-Base interactions energy: -227.083 where: short stacking energy: -225.279 Base-Backbone interact. energy: -0.048 local terms energy: -263.091932 where: bonds (distance) C4'-P energy: -55.070 bonds (distance) P-C4' energy: -58.435 flat angles C4'-P-C4' energy: -64.084 flat angles P-C4'-P energy: -42.797 tors. eta vs tors. theta energy: -42.707 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: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.964286 Total energy: -457.009955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.009955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.009955 (E_RNA) where: Base-Base interactions energy: -201.613 where: short stacking energy: -201.613 Base-Backbone interact. energy: 2.210 local terms energy: -257.606352 where: bonds (distance) C4'-P energy: -58.220 bonds (distance) P-C4' energy: -56.822 flat angles C4'-P-C4' energy: -58.131 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.028571 Total energy: -418.689713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.689713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.689713 (E_RNA) where: Base-Base interactions energy: -183.167 where: short stacking energy: -179.754 Base-Backbone interact. energy: 0.591 local terms energy: -236.113579 where: bonds (distance) C4'-P energy: -57.942 bonds (distance) P-C4' energy: -54.789 flat angles C4'-P-C4' energy: -50.167 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.092857 Total energy: -383.736163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.736163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.736163 (E_RNA) where: Base-Base interactions energy: -157.356 where: short stacking energy: -140.791 Base-Backbone interact. energy: -0.052 local terms energy: -226.328085 where: bonds (distance) C4'-P energy: -52.570 bonds (distance) P-C4' energy: -69.728 flat angles C4'-P-C4' energy: -49.925 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -18.579 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: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.157143 Total energy: -387.266252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.266252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.266252 (E_RNA) where: Base-Base interactions energy: -181.992 where: short stacking energy: -131.471 Base-Backbone interact. energy: 3.664 local terms energy: -208.938564 where: bonds (distance) C4'-P energy: -57.568 bonds (distance) P-C4' energy: -54.093 flat angles C4'-P-C4' energy: -48.539 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -18.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.221429 Total energy: -297.983847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.983847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.983847 (E_RNA) where: Base-Base interactions energy: -115.411 where: short stacking energy: -113.307 Base-Backbone interact. energy: 2.346 local terms energy: -184.919052 where: bonds (distance) C4'-P energy: -54.330 bonds (distance) P-C4' energy: -48.207 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -8.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 14 Temperature: 1.285714 Total energy: -221.378386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.378386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.378386 (E_RNA) where: Base-Base interactions energy: -69.727 where: short stacking energy: -64.584 Base-Backbone interact. energy: 1.354 local terms energy: -153.006246 where: bonds (distance) C4'-P energy: -55.515 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: 8.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -268.418187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.418187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.418187 (E_RNA) where: Base-Base interactions energy: -123.542 where: short stacking energy: -117.094 Base-Backbone interact. energy: 0.037 local terms energy: -144.913751 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -51.041 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -12.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -492.187433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.187433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.187433 (E_RNA) where: Base-Base interactions energy: -221.322 where: short stacking energy: -217.573 Base-Backbone interact. energy: 0.520 local terms energy: -271.385115 where: bonds (distance) C4'-P energy: -58.837 bonds (distance) P-C4' energy: -62.489 flat angles C4'-P-C4' energy: -54.974 flat angles P-C4'-P energy: -42.400 tors. eta vs tors. theta energy: -52.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.964286 Total energy: -449.485845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.485845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.485845 (E_RNA) where: Base-Base interactions energy: -214.643 where: short stacking energy: -212.165 Base-Backbone interact. energy: -0.395 local terms energy: -234.447531 where: bonds (distance) C4'-P energy: -51.843 bonds (distance) P-C4' energy: -52.981 flat angles C4'-P-C4' energy: -54.553 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.028571 Total energy: -431.719253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.719253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.719253 (E_RNA) where: Base-Base interactions energy: -189.078 where: short stacking energy: -184.625 Base-Backbone interact. energy: 2.468 local terms energy: -245.109616 where: bonds (distance) C4'-P energy: -58.747 bonds (distance) P-C4' energy: -55.017 flat angles C4'-P-C4' energy: -54.482 flat angles P-C4'-P energy: -45.126 tors. eta vs tors. theta energy: -31.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.092857 Total energy: -409.917159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.917159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.917159 (E_RNA) where: Base-Base interactions energy: -212.910 where: short stacking energy: -138.664 Base-Backbone interact. energy: -0.011 local terms energy: -196.996189 where: bonds (distance) C4'-P energy: -56.311 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -17.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.157143 Total energy: -340.340472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.340472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.340472 (E_RNA) where: Base-Base interactions energy: -151.666 where: short stacking energy: -146.592 Base-Backbone interact. energy: 2.759 local terms energy: -191.433126 where: bonds (distance) C4'-P energy: -48.901 bonds (distance) P-C4' energy: -45.595 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -19.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.221429 Total energy: -281.845048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.845048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.845048 (E_RNA) where: Base-Base interactions energy: -112.302 where: short stacking energy: -111.755 Base-Backbone interact. energy: -0.287 local terms energy: -169.255677 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -8.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.285714 Total energy: -239.528648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.528648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.528648 (E_RNA) where: Base-Base interactions energy: -80.795 where: short stacking energy: -77.279 Base-Backbone interact. energy: -0.472 local terms energy: -158.261316 where: bonds (distance) C4'-P energy: -54.080 bonds (distance) P-C4' energy: -52.849 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: 3.706 Dist. restrs. and SS energy: 0.000 (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: 15 Temperature: 1.350000 Total energy: -274.373812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.373812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.373812 (E_RNA) where: Base-Base interactions energy: -92.529 where: short stacking energy: -91.531 Base-Backbone interact. energy: -0.053 local terms energy: -181.791577 where: bonds (distance) C4'-P energy: -62.564 bonds (distance) P-C4' energy: -57.559 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -5.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -476.888919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.888919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.888919 (E_RNA) where: Base-Base interactions energy: -217.955 where: short stacking energy: -209.129 Base-Backbone interact. energy: -0.114 local terms energy: -259.225121 where: bonds (distance) C4'-P energy: -56.077 bonds (distance) P-C4' energy: -55.207 flat angles C4'-P-C4' energy: -60.538 flat angles P-C4'-P energy: -41.432 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.964286 Total energy: -429.423399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.423399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.423399 (E_RNA) where: Base-Base interactions energy: -183.941 where: short stacking energy: -179.089 Base-Backbone interact. energy: 2.537 local terms energy: -248.019320 where: bonds (distance) C4'-P energy: -61.481 bonds (distance) P-C4' energy: -63.678 flat angles C4'-P-C4' energy: -56.631 flat angles P-C4'-P energy: -37.772 tors. eta vs tors. theta energy: -28.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.028571 Total energy: -399.993825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.993825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.993825 (E_RNA) where: Base-Base interactions energy: -173.751 where: short stacking energy: -169.806 Base-Backbone interact. energy: -0.599 local terms energy: -225.644041 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -60.394 flat angles C4'-P-C4' energy: -53.040 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.092857 Total energy: -435.347586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.347586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.347586 (E_RNA) where: Base-Base interactions energy: -234.085 where: short stacking energy: -148.917 Base-Backbone interact. energy: -1.462 local terms energy: -199.799679 where: bonds (distance) C4'-P energy: -55.878 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -47.765 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -16.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.157143 Total energy: -344.909426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.909426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.909426 (E_RNA) where: Base-Base interactions energy: -140.011 where: short stacking energy: -140.011 Base-Backbone interact. energy: -0.794 local terms energy: -204.104427 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -58.767 flat angles C4'-P-C4' energy: -46.856 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -28.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.221429 Total energy: -279.918374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.918374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.918374 (E_RNA) where: Base-Base interactions energy: -96.914 where: short stacking energy: -91.898 Base-Backbone interact. energy: 1.428 local terms energy: -184.433186 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -46.625 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -7.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.285714 Total energy: -270.716362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.716362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.716362 (E_RNA) where: Base-Base interactions energy: -99.395 where: short stacking energy: -92.302 Base-Backbone interact. energy: -0.623 local terms energy: -170.698383 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -56.129 flat angles C4'-P-C4' energy: -42.001 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -3.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -238.550733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.550733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.550733 (E_RNA) where: Base-Base interactions energy: -72.935 where: short stacking energy: -69.406 Base-Backbone interact. energy: -2.320 local terms energy: -163.295766 where: bonds (distance) C4'-P energy: -53.241 bonds (distance) P-C4' energy: -54.389 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: 7.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -485.543324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.543324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.543324 (E_RNA) where: Base-Base interactions energy: -222.847 where: short stacking energy: -219.696 Base-Backbone interact. energy: -0.238 local terms energy: -263.399499 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -56.259 flat angles C4'-P-C4' energy: -59.824 flat angles P-C4'-P energy: -51.713 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.964286 Total energy: -445.883746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.883746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.883746 (E_RNA) where: Base-Base interactions energy: -192.863 where: short stacking energy: -192.863 Base-Backbone interact. energy: -0.076 local terms energy: -252.944146 where: bonds (distance) C4'-P energy: -60.967 bonds (distance) P-C4' energy: -61.290 flat angles C4'-P-C4' energy: -54.727 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -42.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.028571 Total energy: -397.252358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.252358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.252358 (E_RNA) where: Base-Base interactions energy: -167.688 where: short stacking energy: -158.516 Base-Backbone interact. energy: 0.539 local terms energy: -230.103534 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -60.957 flat angles C4'-P-C4' energy: -53.327 flat angles P-C4'-P energy: -42.399 tors. eta vs tors. theta energy: -22.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.092857 Total energy: -417.687858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.687858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.687858 (E_RNA) where: Base-Base interactions energy: -219.495 where: short stacking energy: -120.007 Base-Backbone interact. energy: 2.973 local terms energy: -201.166086 where: bonds (distance) C4'-P energy: -50.727 bonds (distance) P-C4' energy: -63.321 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -8.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.157143 Total energy: -340.047454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.047454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.047454 (E_RNA) where: Base-Base interactions energy: -145.204 where: short stacking energy: -111.656 Base-Backbone interact. energy: 0.954 local terms energy: -195.797904 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -48.366 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -14.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.221429 Total energy: -269.861032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.861032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.861032 (E_RNA) where: Base-Base interactions energy: -102.844 where: short stacking energy: -98.552 Base-Backbone interact. energy: -0.008 local terms energy: -167.008861 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -46.264 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -8.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.285714 Total energy: -243.005159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.005159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.005159 (E_RNA) where: Base-Base interactions energy: -68.617 where: short stacking energy: -63.804 Base-Backbone interact. energy: 0.645 local terms energy: -175.033017 where: bonds (distance) C4'-P energy: -48.186 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -3.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -226.529342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.529342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.529342 (E_RNA) where: Base-Base interactions energy: -69.203 where: short stacking energy: -49.071 Base-Backbone interact. energy: -0.368 local terms energy: -156.957571 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -56.996 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: 6.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -475.235113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.235113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.235113 (E_RNA) where: Base-Base interactions energy: -213.824 where: short stacking energy: -202.676 Base-Backbone interact. energy: -0.140 local terms energy: -261.271680 where: bonds (distance) C4'-P energy: -56.640 bonds (distance) P-C4' energy: -56.647 flat angles C4'-P-C4' energy: -57.965 flat angles P-C4'-P energy: -42.109 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.964286 Total energy: -453.610708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.610708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.610708 (E_RNA) where: Base-Base interactions energy: -205.066 where: short stacking energy: -192.665 Base-Backbone interact. energy: 0.495 local terms energy: -249.039784 where: bonds (distance) C4'-P energy: -50.949 bonds (distance) P-C4' energy: -54.538 flat angles C4'-P-C4' energy: -56.498 flat angles P-C4'-P energy: -40.485 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 0.000 (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: 18 Temperature: 1.028571 Total energy: -438.732379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.732379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.732379 (E_RNA) where: Base-Base interactions energy: -224.130 where: short stacking energy: -130.460 Base-Backbone interact. energy: -0.343 local terms energy: -214.259165 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -54.818 flat angles C4'-P-C4' energy: -44.620 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -24.038 Dist. restrs. and SS energy: 0.000 (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: 18 Temperature: 1.092857 Total energy: -354.985113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.985113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.985113 (E_RNA) where: Base-Base interactions energy: -158.510 where: short stacking energy: -148.107 Base-Backbone interact. energy: 1.226 local terms energy: -197.700307 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -53.652 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -19.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.157143 Total energy: -376.521755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.521755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.521755 (E_RNA) where: Base-Base interactions energy: -171.805 where: short stacking energy: -141.676 Base-Backbone interact. energy: -0.492 local terms energy: -204.224290 where: bonds (distance) C4'-P energy: -50.167 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -46.136 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -24.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.221429 Total energy: -288.790304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.790304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.790304 (E_RNA) where: Base-Base interactions energy: -116.038 where: short stacking energy: -109.855 Base-Backbone interact. energy: -0.596 local terms energy: -172.156785 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -47.310 flat angles C4'-P-C4' energy: -46.351 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -6.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.285714 Total energy: -250.705540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.705540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.705540 (E_RNA) where: Base-Base interactions energy: -94.780 where: short stacking energy: -82.664 Base-Backbone interact. energy: 0.908 local terms energy: -156.833920 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: 3.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -234.683383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.683383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.683383 (E_RNA) where: Base-Base interactions energy: -77.394 where: short stacking energy: -55.402 Base-Backbone interact. energy: -0.380 local terms energy: -156.909713 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -53.319 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: 13.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -495.493010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.493010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.493010 (E_RNA) where: Base-Base interactions energy: -228.086 where: short stacking energy: -214.315 Base-Backbone interact. energy: -0.128 local terms energy: -267.278824 where: bonds (distance) C4'-P energy: -57.397 bonds (distance) P-C4' energy: -61.702 flat angles C4'-P-C4' energy: -63.560 flat angles P-C4'-P energy: -37.201 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.000 (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: 19 Temperature: 0.964286 Total energy: -573.805662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.805662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.805662 (E_RNA) where: Base-Base interactions energy: -337.595 where: short stacking energy: -177.891 Base-Backbone interact. energy: 0.398 local terms energy: -236.608905 where: bonds (distance) C4'-P energy: -60.021 bonds (distance) P-C4' energy: -56.954 flat angles C4'-P-C4' energy: -56.040 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -33.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.028571 Total energy: -402.980345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.980345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.980345 (E_RNA) where: Base-Base interactions energy: -176.545 where: short stacking energy: -168.494 Base-Backbone interact. energy: -0.284 local terms energy: -226.151563 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -57.067 flat angles C4'-P-C4' energy: -56.678 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.092857 Total energy: -348.395879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.395879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.395879 (E_RNA) where: Base-Base interactions energy: -147.596 where: short stacking energy: -104.841 Base-Backbone interact. energy: -0.089 local terms energy: -200.710614 where: bonds (distance) C4'-P energy: -58.155 bonds (distance) P-C4' energy: -52.994 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -15.679 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 19 Temperature: 1.157143 Total energy: -335.948254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.948254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.948254 (E_RNA) where: Base-Base interactions energy: -128.021 where: short stacking energy: -121.789 Base-Backbone interact. energy: -0.044 local terms energy: -207.882718 where: bonds (distance) C4'-P energy: -54.216 bonds (distance) P-C4' energy: -56.252 flat angles C4'-P-C4' energy: -45.931 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -16.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.221429 Total energy: -302.560548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.560548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.560548 (E_RNA) where: Base-Base interactions energy: -116.764 where: short stacking energy: -112.092 Base-Backbone interact. energy: -1.268 local terms energy: -184.528094 where: bonds (distance) C4'-P energy: -51.198 bonds (distance) P-C4' energy: -55.749 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -9.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.285714 Total energy: -283.889148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.889148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.889148 (E_RNA) where: Base-Base interactions energy: -121.174 where: short stacking energy: -97.160 Base-Backbone interact. energy: 0.206 local terms energy: -162.921096 where: bonds (distance) C4'-P energy: -53.329 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -0.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -231.617365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.617365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.617365 (E_RNA) where: Base-Base interactions energy: -80.489 where: short stacking energy: -74.782 Base-Backbone interact. energy: -1.625 local terms energy: -149.503441 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -56.991 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: 12.566 Dist. restrs. and SS energy: 0.000 (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: 20 Temperature: 0.900000 Total energy: -643.173930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.173930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.173930 (E_RNA) where: Base-Base interactions energy: -388.873 where: short stacking energy: -220.746 Base-Backbone interact. energy: -0.254 local terms energy: -254.047022 where: bonds (distance) C4'-P energy: -56.995 bonds (distance) P-C4' energy: -51.141 flat angles C4'-P-C4' energy: -58.703 flat angles P-C4'-P energy: -41.724 tors. eta vs tors. theta energy: -45.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.964286 Total energy: -455.307498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.307498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.307498 (E_RNA) where: Base-Base interactions energy: -202.772 where: short stacking energy: -200.262 Base-Backbone interact. energy: -0.169 local terms energy: -252.366478 where: bonds (distance) C4'-P energy: -51.484 bonds (distance) P-C4' energy: -60.164 flat angles C4'-P-C4' energy: -50.748 flat angles P-C4'-P energy: -42.293 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.028571 Total energy: -427.972164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.972164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.972164 (E_RNA) where: Base-Base interactions energy: -191.083 where: short stacking energy: -186.874 Base-Backbone interact. energy: 0.226 local terms energy: -237.115227 where: bonds (distance) C4'-P energy: -53.609 bonds (distance) P-C4' energy: -49.942 flat angles C4'-P-C4' energy: -48.993 flat angles P-C4'-P energy: -41.183 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.092857 Total energy: -381.798934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.798934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.798934 (E_RNA) where: Base-Base interactions energy: -164.755 where: short stacking energy: -128.651 Base-Backbone interact. energy: -0.199 local terms energy: -216.844783 where: bonds (distance) C4'-P energy: -56.012 bonds (distance) P-C4' energy: -60.688 flat angles C4'-P-C4' energy: -52.812 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -19.026 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 20 Temperature: 1.157143 Total energy: -354.575556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.575556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.575556 (E_RNA) where: Base-Base interactions energy: -156.274 where: short stacking energy: -141.210 Base-Backbone interact. energy: -0.529 local terms energy: -197.772579 where: bonds (distance) C4'-P energy: -47.759 bonds (distance) P-C4' energy: -53.498 flat angles C4'-P-C4' energy: -45.280 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -19.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.221429 Total energy: -306.663258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.663258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.663258 (E_RNA) where: Base-Base interactions energy: -116.320 where: short stacking energy: -106.977 Base-Backbone interact. energy: -0.939 local terms energy: -189.404212 where: bonds (distance) C4'-P energy: -51.373 bonds (distance) P-C4' energy: -51.855 flat angles C4'-P-C4' energy: -49.827 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -11.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.285714 Total energy: -220.845489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.845489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.845489 (E_RNA) where: Base-Base interactions energy: -63.781 where: short stacking energy: -57.986 Base-Backbone interact. energy: -1.057 local terms energy: -156.007724 where: bonds (distance) C4'-P energy: -53.560 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: 10.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -232.414727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.414727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.414727 (E_RNA) where: Base-Base interactions energy: -80.145 where: short stacking energy: -69.568 Base-Backbone interact. energy: -0.517 local terms energy: -151.752369 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -57.124 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: 8.604 Dist. restrs. and SS energy: 0.000 (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: 21 Temperature: 0.900000 Total energy: -665.585311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.585311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.585311 (E_RNA) where: Base-Base interactions energy: -400.735 where: short stacking energy: -214.794 Base-Backbone interact. energy: 0.958 local terms energy: -265.807600 where: bonds (distance) C4'-P energy: -59.778 bonds (distance) P-C4' energy: -65.639 flat angles C4'-P-C4' energy: -54.647 flat angles P-C4'-P energy: -44.110 tors. eta vs tors. theta energy: -41.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.964286 Total energy: -469.890989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.890989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.890989 (E_RNA) where: Base-Base interactions energy: -203.599 where: short stacking energy: -203.599 Base-Backbone interact. energy: -0.106 local terms energy: -267.060207 where: bonds (distance) C4'-P energy: -56.587 bonds (distance) P-C4' energy: -61.389 flat angles C4'-P-C4' energy: -58.265 flat angles P-C4'-P energy: -43.324 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.028571 Total energy: -424.098601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.098601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.098601 (E_RNA) where: Base-Base interactions energy: -187.361 where: short stacking energy: -177.118 Base-Backbone interact. energy: -1.200 local terms energy: -235.537260 where: bonds (distance) C4'-P energy: -53.890 bonds (distance) P-C4' energy: -51.076 flat angles C4'-P-C4' energy: -58.661 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.092857 Total energy: -425.928007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.928007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.928007 (E_RNA) where: Base-Base interactions energy: -199.349 where: short stacking energy: -152.891 Base-Backbone interact. energy: -1.411 local terms energy: -225.167204 where: bonds (distance) C4'-P energy: -57.734 bonds (distance) P-C4' energy: -58.832 flat angles C4'-P-C4' energy: -55.103 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -20.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.157143 Total energy: -300.271141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.271141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.271141 (E_RNA) where: Base-Base interactions energy: -117.817 where: short stacking energy: -115.954 Base-Backbone interact. energy: -0.109 local terms energy: -182.345528 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -51.539 flat angles C4'-P-C4' energy: -50.528 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -11.243 Dist. restrs. and SS energy: 0.000 (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: 21 Temperature: 1.221429 Total energy: -281.608426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.608426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.608426 (E_RNA) where: Base-Base interactions energy: -112.733 where: short stacking energy: -101.063 Base-Backbone interact. energy: 0.938 local terms energy: -171.005989 where: bonds (distance) C4'-P energy: -51.603 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -39.468 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -9.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.285714 Total energy: -264.105057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.105057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.105057 (E_RNA) where: Base-Base interactions energy: -91.302 where: short stacking energy: -89.388 Base-Backbone interact. energy: -0.448 local terms energy: -172.354778 where: bonds (distance) C4'-P energy: -51.550 bonds (distance) P-C4' energy: -48.591 flat angles C4'-P-C4' energy: -50.193 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -2.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -245.107212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.107212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.107212 (E_RNA) where: Base-Base interactions energy: -102.608 where: short stacking energy: -74.001 Base-Backbone interact. energy: -0.197 local terms energy: -142.302398 where: bonds (distance) C4'-P energy: -57.100 bonds (distance) P-C4' energy: -50.293 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: 11.748 Dist. restrs. and SS energy: 0.000 (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: 22 Temperature: 0.900000 Total energy: -668.717645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.717645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.717645 (E_RNA) where: Base-Base interactions energy: -410.831 where: short stacking energy: -223.299 Base-Backbone interact. energy: -0.482 local terms energy: -257.404878 where: bonds (distance) C4'-P energy: -53.398 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -54.219 flat angles P-C4'-P energy: -46.342 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.964286 Total energy: -437.932120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.932120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.932120 (E_RNA) where: Base-Base interactions energy: -177.500 where: short stacking energy: -171.989 Base-Backbone interact. energy: -0.510 local terms energy: -260.093112 where: bonds (distance) C4'-P energy: -57.895 bonds (distance) P-C4' energy: -61.745 flat angles C4'-P-C4' energy: -53.132 flat angles P-C4'-P energy: -46.864 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.028571 Total energy: -461.231573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.231573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.231573 (E_RNA) where: Base-Base interactions energy: -213.325 where: short stacking energy: -150.869 Base-Backbone interact. energy: -0.568 local terms energy: -247.338292 where: bonds (distance) C4'-P energy: -58.912 bonds (distance) P-C4' energy: -60.126 flat angles C4'-P-C4' energy: -55.524 flat angles P-C4'-P energy: -42.147 tors. eta vs tors. theta energy: -30.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.092857 Total energy: -350.402564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.402564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.402564 (E_RNA) where: Base-Base interactions energy: -144.584 where: short stacking energy: -142.460 Base-Backbone interact. energy: -0.546 local terms energy: -205.272759 where: bonds (distance) C4'-P energy: -54.037 bonds (distance) P-C4' energy: -55.452 flat angles C4'-P-C4' energy: -51.931 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -13.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.157143 Total energy: -338.781113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.781113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.781113 (E_RNA) where: Base-Base interactions energy: -126.050 where: short stacking energy: -117.824 Base-Backbone interact. energy: -0.833 local terms energy: -211.898747 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -57.713 flat angles C4'-P-C4' energy: -54.304 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -19.909 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 22 Temperature: 1.221429 Total energy: -303.826005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.826005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.826005 (E_RNA) where: Base-Base interactions energy: -121.252 where: short stacking energy: -112.218 Base-Backbone interact. energy: 2.817 local terms energy: -185.390602 where: bonds (distance) C4'-P energy: -48.742 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -42.322 tors. eta vs tors. theta energy: -9.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.285714 Total energy: -254.540892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.540892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.540892 (E_RNA) where: Base-Base interactions energy: -97.577 where: short stacking energy: -92.234 Base-Backbone interact. energy: -0.646 local terms energy: -156.318228 where: bonds (distance) C4'-P energy: -51.884 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: 2.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -240.205846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.205846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.205846 (E_RNA) where: Base-Base interactions energy: -86.599 where: short stacking energy: -82.506 Base-Backbone interact. energy: 0.874 local terms energy: -154.481066 where: bonds (distance) C4'-P energy: -54.827 bonds (distance) P-C4' energy: -49.490 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: 1.186 Dist. restrs. and SS energy: 0.000 (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: 23 Temperature: 0.900000 Total energy: -697.307414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.307414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.307414 (E_RNA) where: Base-Base interactions energy: -427.242 where: short stacking energy: -255.497 Base-Backbone interact. energy: -0.355 local terms energy: -269.710034 where: bonds (distance) C4'-P energy: -57.891 bonds (distance) P-C4' energy: -61.654 flat angles C4'-P-C4' energy: -52.565 flat angles P-C4'-P energy: -43.871 tors. eta vs tors. theta energy: -53.729 Dist. restrs. and SS energy: 0.000 (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: 23 Temperature: 0.964286 Total energy: -509.467173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.467173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.467173 (E_RNA) where: Base-Base interactions energy: -254.859 where: short stacking energy: -200.509 Base-Backbone interact. energy: -0.117 local terms energy: -254.490722 where: bonds (distance) C4'-P energy: -56.605 bonds (distance) P-C4' energy: -63.249 flat angles C4'-P-C4' energy: -49.258 flat angles P-C4'-P energy: -38.613 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.028571 Total energy: -405.852373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.852373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.852373 (E_RNA) where: Base-Base interactions energy: -172.976 where: short stacking energy: -169.290 Base-Backbone interact. energy: -0.064 local terms energy: -233.846770 where: bonds (distance) C4'-P energy: -52.257 bonds (distance) P-C4' energy: -64.188 flat angles C4'-P-C4' energy: -48.252 flat angles P-C4'-P energy: -37.461 tors. eta vs tors. theta energy: -31.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.092857 Total energy: -362.541623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.541623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.541623 (E_RNA) where: Base-Base interactions energy: -154.323 where: short stacking energy: -133.788 Base-Backbone interact. energy: -0.485 local terms energy: -207.733312 where: bonds (distance) C4'-P energy: -52.936 bonds (distance) P-C4' energy: -56.681 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -19.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.157143 Total energy: -329.949790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.949790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.949790 (E_RNA) where: Base-Base interactions energy: -122.429 where: short stacking energy: -117.575 Base-Backbone interact. energy: -0.405 local terms energy: -207.115364 where: bonds (distance) C4'-P energy: -49.000 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -59.655 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -19.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.221429 Total energy: -233.518540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.518540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.518540 (E_RNA) where: Base-Base interactions energy: -87.598 where: short stacking energy: -73.000 Base-Backbone interact. energy: -1.046 local terms energy: -144.875108 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -37.197 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: 1.608 Dist. restrs. and SS energy: 0.000 (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: 23 Temperature: 1.285714 Total energy: -252.253775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.253775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.253775 (E_RNA) where: Base-Base interactions energy: -86.209 where: short stacking energy: -83.603 Base-Backbone interact. energy: 1.124 local terms energy: -167.168981 where: bonds (distance) C4'-P energy: -54.905 bonds (distance) P-C4' energy: -57.588 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: 6.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -253.606695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.606695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.606695 (E_RNA) where: Base-Base interactions energy: -87.798 where: short stacking energy: -84.319 Base-Backbone interact. energy: -0.753 local terms energy: -165.055151 where: bonds (distance) C4'-P energy: -50.297 bonds (distance) P-C4' energy: -48.355 flat angles C4'-P-C4' energy: -49.618 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: 7.434 Dist. restrs. and SS energy: 0.000 (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: 24 Temperature: 0.900000 Total energy: -708.145066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.145066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.145066 (E_RNA) where: Base-Base interactions energy: -443.795 where: short stacking energy: -254.617 Base-Backbone interact. energy: -0.854 local terms energy: -263.496427 where: bonds (distance) C4'-P energy: -49.330 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -65.140 flat angles P-C4'-P energy: -42.591 tors. eta vs tors. theta energy: -55.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.964286 Total energy: -515.892984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.892984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.892984 (E_RNA) where: Base-Base interactions energy: -256.679 where: short stacking energy: -204.462 Base-Backbone interact. energy: -0.623 local terms energy: -258.591030 where: bonds (distance) C4'-P energy: -52.664 bonds (distance) P-C4' energy: -62.165 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -43.630 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.028571 Total energy: -389.051866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.051866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.051866 (E_RNA) where: Base-Base interactions energy: -166.802 where: short stacking energy: -161.997 Base-Backbone interact. energy: 0.148 local terms energy: -222.397708 where: bonds (distance) C4'-P energy: -56.650 bonds (distance) P-C4' energy: -55.827 flat angles C4'-P-C4' energy: -51.722 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -26.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.092857 Total energy: -359.555143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.555143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.555143 (E_RNA) where: Base-Base interactions energy: -168.217 where: short stacking energy: -151.953 Base-Backbone interact. energy: 0.904 local terms energy: -192.241944 where: bonds (distance) C4'-P energy: -47.770 bonds (distance) P-C4' energy: -53.217 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -19.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.157143 Total energy: -290.285381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.285381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.285381 (E_RNA) where: Base-Base interactions energy: -102.482 where: short stacking energy: -102.482 Base-Backbone interact. energy: -0.107 local terms energy: -187.696290 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -53.308 flat angles C4'-P-C4' energy: -49.608 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -6.050 Dist. restrs. and SS energy: 0.000 (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: 24 Temperature: 1.221429 Total energy: -286.021681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.021681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.021681 (E_RNA) where: Base-Base interactions energy: -110.279 where: short stacking energy: -100.197 Base-Backbone interact. energy: -1.391 local terms energy: -174.351443 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -60.439 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -2.753 Dist. restrs. and SS energy: 0.000 (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: 24 Temperature: 1.285714 Total energy: -257.733676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.733676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.733676 (E_RNA) where: Base-Base interactions energy: -92.659 where: short stacking energy: -83.667 Base-Backbone interact. energy: 0.386 local terms energy: -165.460721 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -49.541 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -10.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -258.262102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.262102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.262102 (E_RNA) where: Base-Base interactions energy: -101.779 where: short stacking energy: -74.808 Base-Backbone interact. energy: -1.329 local terms energy: -155.154367 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -62.717 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: 11.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -682.486334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.486334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.486334 (E_RNA) where: Base-Base interactions energy: -420.095 where: short stacking energy: -232.024 Base-Backbone interact. energy: -0.147 local terms energy: -262.243834 where: bonds (distance) C4'-P energy: -52.805 bonds (distance) P-C4' energy: -67.177 flat angles C4'-P-C4' energy: -58.629 flat angles P-C4'-P energy: -35.975 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.000 (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: 25 Temperature: 0.964286 Total energy: -519.812054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.812054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.812054 (E_RNA) where: Base-Base interactions energy: -277.604 where: short stacking energy: -209.641 Base-Backbone interact. energy: 4.006 local terms energy: -246.214808 where: bonds (distance) C4'-P energy: -51.279 bonds (distance) P-C4' energy: -52.265 flat angles C4'-P-C4' energy: -52.556 flat angles P-C4'-P energy: -46.235 tors. eta vs tors. theta energy: -43.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.028571 Total energy: -391.727086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.727086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.727086 (E_RNA) where: Base-Base interactions energy: -166.488 where: short stacking energy: -162.116 Base-Backbone interact. energy: -2.195 local terms energy: -223.044169 where: bonds (distance) C4'-P energy: -54.537 bonds (distance) P-C4' energy: -59.225 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -25.947 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: 8 ===================================== Write number: 25 Temperature: 1.092857 Total energy: -347.678674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.678674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.678674 (E_RNA) where: Base-Base interactions energy: -138.727 where: short stacking energy: -131.413 Base-Backbone interact. energy: 1.212 local terms energy: -210.163432 where: bonds (distance) C4'-P energy: -51.949 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -23.087 Dist. restrs. and SS energy: 0.000 (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: 25 Temperature: 1.157143 Total energy: -327.034248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.034248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.034248 (E_RNA) where: Base-Base interactions energy: -130.753 where: short stacking energy: -116.826 Base-Backbone interact. energy: -0.283 local terms energy: -196.201870 where: bonds (distance) C4'-P energy: -57.314 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -15.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.221429 Total energy: -318.699585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.699585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.699585 (E_RNA) where: Base-Base interactions energy: -124.015 where: short stacking energy: -106.539 Base-Backbone interact. energy: 1.481 local terms energy: -196.166557 where: bonds (distance) C4'-P energy: -47.254 bonds (distance) P-C4' energy: -50.834 flat angles C4'-P-C4' energy: -43.034 flat angles P-C4'-P energy: -40.757 tors. eta vs tors. theta energy: -14.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.285714 Total energy: -262.305840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.305840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.305840 (E_RNA) where: Base-Base interactions energy: -96.616 where: short stacking energy: -90.093 Base-Backbone interact. energy: 2.086 local terms energy: -167.776582 where: bonds (distance) C4'-P energy: -55.650 bonds (distance) P-C4' energy: -52.699 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: 3.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -210.402952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.402952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.402952 (E_RNA) where: Base-Base interactions energy: -69.519 where: short stacking energy: -65.775 Base-Backbone interact. energy: -1.153 local terms energy: -139.731549 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -43.585 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: 12.113 Dist. restrs. and SS energy: 0.000 (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: 26 Temperature: 0.900000 Total energy: -711.560813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.560813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.560813 (E_RNA) where: Base-Base interactions energy: -447.208 where: short stacking energy: -252.965 Base-Backbone interact. energy: -1.227 local terms energy: -263.125346 where: bonds (distance) C4'-P energy: -58.184 bonds (distance) P-C4' energy: -53.737 flat angles C4'-P-C4' energy: -53.695 flat angles P-C4'-P energy: -41.219 tors. eta vs tors. theta energy: -56.291 Dist. restrs. and SS energy: 0.000 (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: 26 Temperature: 0.964286 Total energy: -504.791335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.791335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.791335 (E_RNA) where: Base-Base interactions energy: -249.216 where: short stacking energy: -175.895 Base-Backbone interact. energy: 0.795 local terms energy: -256.370565 where: bonds (distance) C4'-P energy: -56.271 bonds (distance) P-C4' energy: -62.160 flat angles C4'-P-C4' energy: -60.481 flat angles P-C4'-P energy: -41.857 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.028571 Total energy: -399.722030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.722030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.722030 (E_RNA) where: Base-Base interactions energy: -177.190 where: short stacking energy: -170.553 Base-Backbone interact. energy: 0.381 local terms energy: -222.912421 where: bonds (distance) C4'-P energy: -59.485 bonds (distance) P-C4' energy: -61.793 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -24.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.092857 Total energy: -364.841664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.841664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.841664 (E_RNA) where: Base-Base interactions energy: -147.895 where: short stacking energy: -137.764 Base-Backbone interact. energy: -0.525 local terms energy: -216.421946 where: bonds (distance) C4'-P energy: -62.638 bonds (distance) P-C4' energy: -60.081 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -20.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.157143 Total energy: -322.078696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.078696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.078696 (E_RNA) where: Base-Base interactions energy: -131.713 where: short stacking energy: -131.813 Base-Backbone interact. energy: 1.352 local terms energy: -191.717947 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -48.270 flat angles C4'-P-C4' energy: -45.224 flat angles P-C4'-P energy: -40.190 tors. eta vs tors. theta energy: -12.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.221429 Total energy: -313.560304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.560304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.560304 (E_RNA) where: Base-Base interactions energy: -105.279 where: short stacking energy: -103.757 Base-Backbone interact. energy: -0.454 local terms energy: -207.827760 where: bonds (distance) C4'-P energy: -53.011 bonds (distance) P-C4' energy: -55.865 flat angles C4'-P-C4' energy: -58.371 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -16.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.285714 Total energy: -262.775170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.775170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.775170 (E_RNA) where: Base-Base interactions energy: -101.882 where: short stacking energy: -86.664 Base-Backbone interact. energy: 0.388 local terms energy: -161.281544 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -52.591 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -3.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -254.331174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.331174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.331174 (E_RNA) where: Base-Base interactions energy: -103.821 where: short stacking energy: -89.252 Base-Backbone interact. energy: -0.746 local terms energy: -149.763949 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -61.174 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: 9.859 Dist. restrs. and SS energy: 0.000 (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: 27 Temperature: 0.900000 Total energy: -717.296432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.296432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.296432 (E_RNA) where: Base-Base interactions energy: -441.793 where: short stacking energy: -256.173 Base-Backbone interact. energy: -0.126 local terms energy: -275.377964 where: bonds (distance) C4'-P energy: -56.618 bonds (distance) P-C4' energy: -69.426 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -46.258 tors. eta vs tors. theta energy: -54.457 Dist. restrs. and SS energy: 0.000 (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: 27 Temperature: 0.964286 Total energy: -507.171369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.171369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.171369 (E_RNA) where: Base-Base interactions energy: -249.428 where: short stacking energy: -186.521 Base-Backbone interact. energy: 0.226 local terms energy: -257.969946 where: bonds (distance) C4'-P energy: -55.102 bonds (distance) P-C4' energy: -63.162 flat angles C4'-P-C4' energy: -54.479 flat angles P-C4'-P energy: -40.732 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.028571 Total energy: -449.988318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.988318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.988318 (E_RNA) where: Base-Base interactions energy: -200.305 where: short stacking energy: -177.197 Base-Backbone interact. energy: -0.577 local terms energy: -249.106919 where: bonds (distance) C4'-P energy: -59.735 bonds (distance) P-C4' energy: -61.164 flat angles C4'-P-C4' energy: -58.557 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -34.471 Dist. restrs. and SS energy: 0.000 (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: 27 Temperature: 1.092857 Total energy: -327.450123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.450123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.450123 (E_RNA) where: Base-Base interactions energy: -129.474 where: short stacking energy: -115.251 Base-Backbone interact. energy: 0.523 local terms energy: -198.498718 where: bonds (distance) C4'-P energy: -54.638 bonds (distance) P-C4' energy: -55.679 flat angles C4'-P-C4' energy: -54.979 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -4.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.157143 Total energy: -318.835640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.835640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.835640 (E_RNA) where: Base-Base interactions energy: -142.296 where: short stacking energy: -119.175 Base-Backbone interact. energy: 2.969 local terms energy: -179.509232 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -49.264 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -17.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.221429 Total energy: -271.633962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.633962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.633962 (E_RNA) where: Base-Base interactions energy: -112.445 where: short stacking energy: -100.392 Base-Backbone interact. energy: -0.822 local terms energy: -158.366995 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -48.727 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: 2.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.285714 Total energy: -280.325348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.325348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.325348 (E_RNA) where: Base-Base interactions energy: -100.545 where: short stacking energy: -96.210 Base-Backbone interact. energy: 0.156 local terms energy: -182.085129 where: bonds (distance) C4'-P energy: -56.494 bonds (distance) P-C4' energy: -62.728 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -5.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.149 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -222.137677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.137677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.137677 (E_RNA) where: Base-Base interactions energy: -75.381 where: short stacking energy: -65.922 Base-Backbone interact. energy: -0.683 local terms energy: -146.073615 where: bonds (distance) C4'-P energy: -48.961 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: 10.900 Dist. restrs. and SS energy: 0.000 (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: 28 Temperature: 0.900000 Total energy: -703.364513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.364513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.364513 (E_RNA) where: Base-Base interactions energy: -439.214 where: short stacking energy: -242.298 Base-Backbone interact. energy: -1.009 local terms energy: -263.141008 where: bonds (distance) C4'-P energy: -55.977 bonds (distance) P-C4' energy: -57.931 flat angles C4'-P-C4' energy: -59.262 flat angles P-C4'-P energy: -37.835 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.000 (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: 28 Temperature: 0.964286 Total energy: -514.289633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.289633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.289633 (E_RNA) where: Base-Base interactions energy: -270.653 where: short stacking energy: -185.519 Base-Backbone interact. energy: 0.484 local terms energy: -244.121012 where: bonds (distance) C4'-P energy: -53.968 bonds (distance) P-C4' energy: -56.118 flat angles C4'-P-C4' energy: -62.152 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.028571 Total energy: -429.583822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.583822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.583822 (E_RNA) where: Base-Base interactions energy: -190.622 where: short stacking energy: -163.365 Base-Backbone interact. energy: -0.432 local terms energy: -238.529870 where: bonds (distance) C4'-P energy: -53.873 bonds (distance) P-C4' energy: -54.793 flat angles C4'-P-C4' energy: -58.361 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 0.000 (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: 28 Temperature: 1.092857 Total energy: -325.765213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.765213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.765213 (E_RNA) where: Base-Base interactions energy: -134.153 where: short stacking energy: -126.283 Base-Backbone interact. energy: 0.372 local terms energy: -191.984429 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -51.369 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -23.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.157143 Total energy: -267.550723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.550723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.550723 (E_RNA) where: Base-Base interactions energy: -93.954 where: short stacking energy: -73.867 Base-Backbone interact. energy: -0.757 local terms energy: -172.840230 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -51.504 flat angles C4'-P-C4' energy: -55.436 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: 6.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.221429 Total energy: -272.245725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.245725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.245725 (E_RNA) where: Base-Base interactions energy: -108.797 where: short stacking energy: -76.321 Base-Backbone interact. energy: -0.103 local terms energy: -163.345813 where: bonds (distance) C4'-P energy: -51.155 bonds (distance) P-C4' energy: -50.785 flat angles C4'-P-C4' energy: -41.991 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: 7.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.285714 Total energy: -253.288018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.288018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.288018 (E_RNA) where: Base-Base interactions energy: -93.551 where: short stacking energy: -80.000 Base-Backbone interact. energy: -0.059 local terms energy: -159.678101 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -56.120 flat angles C4'-P-C4' energy: -48.600 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: 2.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -204.085087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.085087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.085087 (E_RNA) where: Base-Base interactions energy: -69.739 where: short stacking energy: -63.777 Base-Backbone interact. energy: -1.216 local terms energy: -133.129911 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: 17.410 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: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -712.530110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.530110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.530110 (E_RNA) where: Base-Base interactions energy: -454.797 where: short stacking energy: -246.622 Base-Backbone interact. energy: -1.257 local terms energy: -256.475589 where: bonds (distance) C4'-P energy: -58.955 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -55.012 flat angles P-C4'-P energy: -43.368 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.000 (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: 29 Temperature: 0.964286 Total energy: -529.448400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.448400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.448400 (E_RNA) where: Base-Base interactions energy: -287.901 where: short stacking energy: -196.254 Base-Backbone interact. energy: -0.223 local terms energy: -241.323922 where: bonds (distance) C4'-P energy: -55.332 bonds (distance) P-C4' energy: -57.229 flat angles C4'-P-C4' energy: -57.201 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.028571 Total energy: -407.198110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.198110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.198110 (E_RNA) where: Base-Base interactions energy: -185.207 where: short stacking energy: -135.229 Base-Backbone interact. energy: 1.257 local terms energy: -223.247431 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -60.955 flat angles C4'-P-C4' energy: -52.179 flat angles P-C4'-P energy: -41.669 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: 0.000 (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: 29 Temperature: 1.092857 Total energy: -356.086892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.086892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.086892 (E_RNA) where: Base-Base interactions energy: -145.522 where: short stacking energy: -132.221 Base-Backbone interact. energy: -0.813 local terms energy: -209.752307 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -61.762 flat angles C4'-P-C4' energy: -56.095 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -13.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.157143 Total energy: -278.537461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.537461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.537461 (E_RNA) where: Base-Base interactions energy: -103.528 where: short stacking energy: -84.664 Base-Backbone interact. energy: 0.305 local terms energy: -175.314779 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -56.397 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -2.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.221429 Total energy: -270.903628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.903628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.903628 (E_RNA) where: Base-Base interactions energy: -93.165 where: short stacking energy: -81.820 Base-Backbone interact. energy: -2.922 local terms energy: -174.816922 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -39.964 tors. eta vs tors. theta energy: -1.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.285714 Total energy: -262.885532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.885532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.885532 (E_RNA) where: Base-Base interactions energy: -101.051 where: short stacking energy: -89.487 Base-Backbone interact. energy: -0.803 local terms energy: -162.802529 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -50.558 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: 2.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.772 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -207.912454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.912454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.912454 (E_RNA) where: Base-Base interactions energy: -68.622 where: short stacking energy: -68.372 Base-Backbone interact. energy: 2.840 local terms energy: -142.130609 where: bonds (distance) C4'-P energy: -49.513 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: 7.255 Dist. restrs. and SS energy: 0.000 (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: 30 Temperature: 0.900000 Total energy: -724.336881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.336881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.336881 (E_RNA) where: Base-Base interactions energy: -458.780 where: short stacking energy: -241.397 Base-Backbone interact. energy: -0.931 local terms energy: -264.625790 where: bonds (distance) C4'-P energy: -56.422 bonds (distance) P-C4' energy: -60.428 flat angles C4'-P-C4' energy: -58.521 flat angles P-C4'-P energy: -42.873 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.000 (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: 30 Temperature: 0.964286 Total energy: -563.879262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.879262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.879262 (E_RNA) where: Base-Base interactions energy: -304.253 where: short stacking energy: -219.226 Base-Backbone interact. energy: -0.287 local terms energy: -259.339091 where: bonds (distance) C4'-P energy: -56.127 bonds (distance) P-C4' energy: -61.039 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -42.185 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.028571 Total energy: -407.180384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.180384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.180384 (E_RNA) where: Base-Base interactions energy: -176.165 where: short stacking energy: -155.021 Base-Backbone interact. energy: -1.154 local terms energy: -230.676585 where: bonds (distance) C4'-P energy: -55.550 bonds (distance) P-C4' energy: -57.750 flat angles C4'-P-C4' energy: -50.074 flat angles P-C4'-P energy: -35.689 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.092857 Total energy: -354.901019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.901019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.901019 (E_RNA) where: Base-Base interactions energy: -158.359 where: short stacking energy: -130.044 Base-Backbone interact. energy: 0.048 local terms energy: -196.589767 where: bonds (distance) C4'-P energy: -48.586 bonds (distance) P-C4' energy: -55.603 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -41.132 tors. eta vs tors. theta energy: -10.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.157143 Total energy: -317.877390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.877390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.877390 (E_RNA) where: Base-Base interactions energy: -128.347 where: short stacking energy: -122.723 Base-Backbone interact. energy: 0.203 local terms energy: -189.733520 where: bonds (distance) C4'-P energy: -54.054 bonds (distance) P-C4' energy: -56.110 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -38.809 tors. eta vs tors. theta energy: -2.250 Dist. restrs. and SS energy: 0.000 (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: 30 Temperature: 1.221429 Total energy: -293.072779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.072779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.072779 (E_RNA) where: Base-Base interactions energy: -109.210 where: short stacking energy: -102.931 Base-Backbone interact. energy: -0.587 local terms energy: -183.275880 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -10.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.285714 Total energy: -266.098043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.098043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.098043 (E_RNA) where: Base-Base interactions energy: -106.078 where: short stacking energy: -97.563 Base-Backbone interact. energy: 1.367 local terms energy: -161.386624 where: bonds (distance) C4'-P energy: -48.117 bonds (distance) P-C4' energy: -47.898 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -4.157 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -245.414648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.414648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.414648 (E_RNA) where: Base-Base interactions energy: -99.430 where: short stacking energy: -86.491 Base-Backbone interact. energy: 0.147 local terms energy: -146.455326 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: 4.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -691.767577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.767577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.767577 (E_RNA) where: Base-Base interactions energy: -433.183 where: short stacking energy: -235.395 Base-Backbone interact. energy: -0.425 local terms energy: -258.159418 where: bonds (distance) C4'-P energy: -59.250 bonds (distance) P-C4' energy: -52.492 flat angles C4'-P-C4' energy: -57.581 flat angles P-C4'-P energy: -49.351 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 0.000 (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: 31 Temperature: 0.964286 Total energy: -577.389603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.389603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.389603 (E_RNA) where: Base-Base interactions energy: -302.636 where: short stacking energy: -208.570 Base-Backbone interact. energy: -0.590 local terms energy: -274.163212 where: bonds (distance) C4'-P energy: -60.277 bonds (distance) P-C4' energy: -61.986 flat angles C4'-P-C4' energy: -60.479 flat angles P-C4'-P energy: -39.786 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.028571 Total energy: -396.832654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.832654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.832654 (E_RNA) where: Base-Base interactions energy: -185.735 where: short stacking energy: -141.752 Base-Backbone interact. energy: -0.970 local terms energy: -210.127629 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -56.724 flat angles C4'-P-C4' energy: -54.107 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -21.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.092857 Total energy: -357.151570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.151570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.151570 (E_RNA) where: Base-Base interactions energy: -145.770 where: short stacking energy: -126.301 Base-Backbone interact. energy: -0.961 local terms energy: -210.420458 where: bonds (distance) C4'-P energy: -53.404 bonds (distance) P-C4' energy: -59.753 flat angles C4'-P-C4' energy: -51.279 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -12.555 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 31 Temperature: 1.157143 Total energy: -308.819062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.819062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.819062 (E_RNA) where: Base-Base interactions energy: -121.728 where: short stacking energy: -120.221 Base-Backbone interact. energy: 3.452 local terms energy: -190.542982 where: bonds (distance) C4'-P energy: -56.436 bonds (distance) P-C4' energy: -53.138 flat angles C4'-P-C4' energy: -41.481 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -13.602 Dist. restrs. and SS energy: 0.000 (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: 31 Temperature: 1.221429 Total energy: -282.701972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.701972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.701972 (E_RNA) where: Base-Base interactions energy: -94.108 where: short stacking energy: -83.663 Base-Backbone interact. energy: -1.280 local terms energy: -187.313579 where: bonds (distance) C4'-P energy: -50.272 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -49.601 flat angles P-C4'-P energy: -37.311 tors. eta vs tors. theta energy: -3.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.285714 Total energy: -276.344869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.344869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.344869 (E_RNA) where: Base-Base interactions energy: -100.773 where: short stacking energy: -89.082 Base-Backbone interact. energy: -2.342 local terms energy: -173.230510 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -47.280 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -9.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -233.390178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.390178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.390178 (E_RNA) where: Base-Base interactions energy: -83.435 where: short stacking energy: -64.018 Base-Backbone interact. energy: -0.098 local terms energy: -149.857385 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: 11.495 Dist. restrs. and SS energy: 0.000 (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: 32 Temperature: 0.900000 Total energy: -685.037371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.037371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.037371 (E_RNA) where: Base-Base interactions energy: -420.479 where: short stacking energy: -222.790 Base-Backbone interact. energy: -0.403 local terms energy: -264.155837 where: bonds (distance) C4'-P energy: -53.679 bonds (distance) P-C4' energy: -59.296 flat angles C4'-P-C4' energy: -57.385 flat angles P-C4'-P energy: -50.688 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: 0.000 (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: 32 Temperature: 0.964286 Total energy: -613.058164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.058164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.058164 (E_RNA) where: Base-Base interactions energy: -344.025 where: short stacking energy: -256.857 Base-Backbone interact. energy: -0.115 local terms energy: -268.917883 where: bonds (distance) C4'-P energy: -51.715 bonds (distance) P-C4' energy: -59.966 flat angles C4'-P-C4' energy: -51.079 flat angles P-C4'-P energy: -41.305 tors. eta vs tors. theta energy: -64.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.028571 Total energy: -445.987993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.987993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.987993 (E_RNA) where: Base-Base interactions energy: -211.733 where: short stacking energy: -163.726 Base-Backbone interact. energy: -0.154 local terms energy: -234.100813 where: bonds (distance) C4'-P energy: -53.990 bonds (distance) P-C4' energy: -59.781 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.092857 Total energy: -379.018837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.018837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.018837 (E_RNA) where: Base-Base interactions energy: -164.296 where: short stacking energy: -153.012 Base-Backbone interact. energy: -0.881 local terms energy: -213.841758 where: bonds (distance) C4'-P energy: -53.977 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -47.663 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -32.735 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 32 Temperature: 1.157143 Total energy: -295.832820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.832820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.832820 (E_RNA) where: Base-Base interactions energy: -118.305 where: short stacking energy: -112.298 Base-Backbone interact. energy: -0.611 local terms energy: -176.916563 where: bonds (distance) C4'-P energy: -53.686 bonds (distance) P-C4' energy: -52.420 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -8.873 Dist. restrs. and SS energy: 0.000 (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: 32 Temperature: 1.221429 Total energy: -281.253033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.253033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.253033 (E_RNA) where: Base-Base interactions energy: -105.847 where: short stacking energy: -94.182 Base-Backbone interact. energy: 0.596 local terms energy: -176.002078 where: bonds (distance) C4'-P energy: -59.722 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -39.817 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -1.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.285714 Total energy: -264.097900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.097900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.097900 (E_RNA) where: Base-Base interactions energy: -98.219 where: short stacking energy: -78.879 Base-Backbone interact. energy: 1.286 local terms energy: -167.164744 where: bonds (distance) C4'-P energy: -40.641 bonds (distance) P-C4' energy: -52.340 flat angles C4'-P-C4' energy: -53.241 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: 7.350 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -243.621760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.621760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.621760 (E_RNA) where: Base-Base interactions energy: -91.989 where: short stacking energy: -84.537 Base-Backbone interact. energy: -0.189 local terms energy: -151.444061 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: 6.900 Dist. restrs. and SS energy: 0.000 (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: 33 Temperature: 0.900000 Total energy: -688.575329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.575329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.575329 (E_RNA) where: Base-Base interactions energy: -412.394 where: short stacking energy: -226.049 Base-Backbone interact. energy: -0.301 local terms energy: -275.880640 where: bonds (distance) C4'-P energy: -61.919 bonds (distance) P-C4' energy: -66.103 flat angles C4'-P-C4' energy: -63.831 flat angles P-C4'-P energy: -42.594 tors. eta vs tors. theta energy: -41.433 Dist. restrs. and SS energy: 0.000 (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: 33 Temperature: 0.964286 Total energy: -573.698231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.698231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.698231 (E_RNA) where: Base-Base interactions energy: -329.232 where: short stacking energy: -232.308 Base-Backbone interact. energy: -0.237 local terms energy: -244.229564 where: bonds (distance) C4'-P energy: -56.537 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -61.109 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -55.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.028571 Total energy: -406.374801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.374801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.374801 (E_RNA) where: Base-Base interactions energy: -188.915 where: short stacking energy: -147.262 Base-Backbone interact. energy: -2.454 local terms energy: -215.005883 where: bonds (distance) C4'-P energy: -51.858 bonds (distance) P-C4' energy: -51.898 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -30.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.092857 Total energy: -342.934356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.934356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.934356 (E_RNA) where: Base-Base interactions energy: -154.590 where: short stacking energy: -130.095 Base-Backbone interact. energy: -0.510 local terms energy: -187.833772 where: bonds (distance) C4'-P energy: -56.245 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -53.461 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -2.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.157143 Total energy: -315.817480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.817480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.817480 (E_RNA) where: Base-Base interactions energy: -124.812 where: short stacking energy: -123.192 Base-Backbone interact. energy: 0.060 local terms energy: -191.065685 where: bonds (distance) C4'-P energy: -54.601 bonds (distance) P-C4' energy: -54.039 flat angles C4'-P-C4' energy: -48.256 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -5.465 Dist. restrs. and SS energy: 0.000 (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: 33 Temperature: 1.221429 Total energy: -295.359526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.359526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.359526 (E_RNA) where: Base-Base interactions energy: -114.655 where: short stacking energy: -110.912 Base-Backbone interact. energy: 1.030 local terms energy: -181.734975 where: bonds (distance) C4'-P energy: -56.045 bonds (distance) P-C4' energy: -51.203 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -14.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.285714 Total energy: -275.007695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.007695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.007695 (E_RNA) where: Base-Base interactions energy: -104.949 where: short stacking energy: -78.863 Base-Backbone interact. energy: 1.326 local terms energy: -171.385396 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: 1.644 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -234.333592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.333592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.333592 (E_RNA) where: Base-Base interactions energy: -83.575 where: short stacking energy: -81.910 Base-Backbone interact. energy: -0.925 local terms energy: -151.505169 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: 1.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.671 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -709.204918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.204918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.204918 (E_RNA) where: Base-Base interactions energy: -434.204 where: short stacking energy: -246.076 Base-Backbone interact. energy: -0.914 local terms energy: -274.087472 where: bonds (distance) C4'-P energy: -60.775 bonds (distance) P-C4' energy: -55.690 flat angles C4'-P-C4' energy: -61.621 flat angles P-C4'-P energy: -43.794 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 0.000 (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: 34 Temperature: 0.964286 Total energy: -581.767516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.767516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.767516 (E_RNA) where: Base-Base interactions energy: -315.886 where: short stacking energy: -214.763 Base-Backbone interact. energy: -1.047 local terms energy: -264.834095 where: bonds (distance) C4'-P energy: -54.911 bonds (distance) P-C4' energy: -65.660 flat angles C4'-P-C4' energy: -60.569 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.028571 Total energy: -439.776773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.776773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.776773 (E_RNA) where: Base-Base interactions energy: -212.843 where: short stacking energy: -168.750 Base-Backbone interact. energy: -0.319 local terms energy: -226.805171 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -58.382 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -43.929 tors. eta vs tors. theta energy: -24.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.092857 Total energy: -350.198439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.198439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.198439 (E_RNA) where: Base-Base interactions energy: -131.568 where: short stacking energy: -116.539 Base-Backbone interact. energy: -1.063 local terms energy: -217.567604 where: bonds (distance) C4'-P energy: -48.302 bonds (distance) P-C4' energy: -55.510 flat angles C4'-P-C4' energy: -58.281 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -20.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.157143 Total energy: -317.053483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.053483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.053483 (E_RNA) where: Base-Base interactions energy: -146.466 where: short stacking energy: -116.027 Base-Backbone interact. energy: -0.243 local terms energy: -170.344375 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -58.536 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -5.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.221429 Total energy: -314.926985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.926985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.926985 (E_RNA) where: Base-Base interactions energy: -115.187 where: short stacking energy: -114.364 Base-Backbone interact. energy: -0.514 local terms energy: -199.226304 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -57.852 flat angles C4'-P-C4' energy: -52.285 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -20.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.285714 Total energy: -261.739705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.739705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.739705 (E_RNA) where: Base-Base interactions energy: -78.390 where: short stacking energy: -74.264 Base-Backbone interact. energy: -0.246 local terms energy: -183.103883 where: bonds (distance) C4'-P energy: -54.798 bonds (distance) P-C4' energy: -44.580 flat angles C4'-P-C4' energy: -50.462 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -13.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -242.788622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.788622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.788622 (E_RNA) where: Base-Base interactions energy: -76.460 where: short stacking energy: -51.455 Base-Backbone interact. energy: 0.494 local terms energy: -166.822603 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -58.362 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: 8.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -678.786845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.786845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.786845 (E_RNA) where: Base-Base interactions energy: -421.843 where: short stacking energy: -234.067 Base-Backbone interact. energy: -0.505 local terms energy: -256.439064 where: bonds (distance) C4'-P energy: -54.877 bonds (distance) P-C4' energy: -57.733 flat angles C4'-P-C4' energy: -58.930 flat angles P-C4'-P energy: -38.795 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: 0.000 (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: 35 Temperature: 0.964286 Total energy: -572.068414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.068414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.068414 (E_RNA) where: Base-Base interactions energy: -316.127 where: short stacking energy: -199.407 Base-Backbone interact. energy: -0.799 local terms energy: -255.142875 where: bonds (distance) C4'-P energy: -58.332 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -49.683 flat angles P-C4'-P energy: -47.630 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.028571 Total energy: -418.179816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.179816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.179816 (E_RNA) where: Base-Base interactions energy: -194.135 where: short stacking energy: -153.045 Base-Backbone interact. energy: -0.876 local terms energy: -224.020001 where: bonds (distance) C4'-P energy: -54.199 bonds (distance) P-C4' energy: -59.930 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -34.752 tors. eta vs tors. theta energy: -27.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.092857 Total energy: -357.424643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.424643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.424643 (E_RNA) where: Base-Base interactions energy: -156.977 where: short stacking energy: -149.278 Base-Backbone interact. energy: -1.745 local terms energy: -198.703199 where: bonds (distance) C4'-P energy: -47.684 bonds (distance) P-C4' energy: -46.173 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -23.498 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 35 Temperature: 1.157143 Total energy: -334.636313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.636313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.636313 (E_RNA) where: Base-Base interactions energy: -129.192 where: short stacking energy: -111.446 Base-Backbone interact. energy: -0.445 local terms energy: -204.999296 where: bonds (distance) C4'-P energy: -52.093 bonds (distance) P-C4' energy: -61.698 flat angles C4'-P-C4' energy: -45.286 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -11.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.221429 Total energy: -285.395458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.395458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.395458 (E_RNA) where: Base-Base interactions energy: -124.067 where: short stacking energy: -85.551 Base-Backbone interact. energy: 1.448 local terms energy: -162.775980 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -60.488 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: 2.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.285714 Total energy: -277.859528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.859528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.859528 (E_RNA) where: Base-Base interactions energy: -115.938 where: short stacking energy: -100.494 Base-Backbone interact. energy: -0.665 local terms energy: -161.573483 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -51.715 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -5.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -264.264848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.264848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.264848 (E_RNA) where: Base-Base interactions energy: -96.250 where: short stacking energy: -88.572 Base-Backbone interact. energy: 0.652 local terms energy: -168.666859 where: bonds (distance) C4'-P energy: -43.448 bonds (distance) P-C4' energy: -46.864 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -3.497 Dist. restrs. and SS energy: 0.000 (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: 36 Temperature: 0.900000 Total energy: -702.080850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.080850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.080850 (E_RNA) where: Base-Base interactions energy: -427.123 where: short stacking energy: -254.096 Base-Backbone interact. energy: -1.292 local terms energy: -273.665718 where: bonds (distance) C4'-P energy: -58.452 bonds (distance) P-C4' energy: -59.149 flat angles C4'-P-C4' energy: -64.631 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -54.968 Dist. restrs. and SS energy: 0.000 (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: 36 Temperature: 0.964286 Total energy: -562.667239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.667239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.667239 (E_RNA) where: Base-Base interactions energy: -304.769 where: short stacking energy: -210.998 Base-Backbone interact. energy: -0.128 local terms energy: -257.770445 where: bonds (distance) C4'-P energy: -54.517 bonds (distance) P-C4' energy: -54.334 flat angles C4'-P-C4' energy: -67.088 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.028571 Total energy: -438.953884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.953884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.953884 (E_RNA) where: Base-Base interactions energy: -210.220 where: short stacking energy: -158.780 Base-Backbone interact. energy: -1.161 local terms energy: -227.849966 where: bonds (distance) C4'-P energy: -48.317 bonds (distance) P-C4' energy: -55.393 flat angles C4'-P-C4' energy: -63.769 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -27.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.092857 Total energy: -374.684218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.684218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.684218 (E_RNA) where: Base-Base interactions energy: -183.910 where: short stacking energy: -142.106 Base-Backbone interact. energy: -0.332 local terms energy: -190.894921 where: bonds (distance) C4'-P energy: -54.497 bonds (distance) P-C4' energy: -50.085 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -19.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.157143 Total energy: -337.345035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.345035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.345035 (E_RNA) where: Base-Base interactions energy: -151.636 where: short stacking energy: -97.614 Base-Backbone interact. energy: 0.622 local terms energy: -186.331245 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -61.343 flat angles C4'-P-C4' energy: -49.456 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -9.763 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 36 Temperature: 1.221429 Total energy: -272.420270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.420270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.420270 (E_RNA) where: Base-Base interactions energy: -90.516 where: short stacking energy: -91.273 Base-Backbone interact. energy: -0.422 local terms energy: -181.481876 where: bonds (distance) C4'-P energy: -56.630 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -48.850 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: 1.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.285714 Total energy: -262.662199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.662199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.662199 (E_RNA) where: Base-Base interactions energy: -104.897 where: short stacking energy: -97.117 Base-Backbone interact. energy: -0.866 local terms energy: -156.899549 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -45.480 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -4.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -240.523627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.523627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.523627 (E_RNA) where: Base-Base interactions energy: -101.797 where: short stacking energy: -65.180 Base-Backbone interact. energy: 0.866 local terms energy: -139.593023 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: 3.518 Dist. restrs. and SS energy: 0.000 (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: 37 Temperature: 0.900000 Total energy: -723.608860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.608860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.608860 (E_RNA) where: Base-Base interactions energy: -450.297 where: short stacking energy: -250.074 Base-Backbone interact. energy: -0.393 local terms energy: -272.918535 where: bonds (distance) C4'-P energy: -53.208 bonds (distance) P-C4' energy: -58.295 flat angles C4'-P-C4' energy: -71.633 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -53.589 Dist. restrs. and SS energy: 0.000 (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: 37 Temperature: 0.964286 Total energy: -567.572806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.572806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.572806 (E_RNA) where: Base-Base interactions energy: -323.417 where: short stacking energy: -213.063 Base-Backbone interact. energy: -0.301 local terms energy: -243.854065 where: bonds (distance) C4'-P energy: -54.651 bonds (distance) P-C4' energy: -56.165 flat angles C4'-P-C4' energy: -59.067 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -41.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.028571 Total energy: -454.569743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.569743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.569743 (E_RNA) where: Base-Base interactions energy: -229.542 where: short stacking energy: -178.680 Base-Backbone interact. energy: 0.337 local terms energy: -225.364590 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -51.015 flat angles C4'-P-C4' energy: -54.114 flat angles P-C4'-P energy: -40.514 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.092857 Total energy: -370.222536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.222536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.222536 (E_RNA) where: Base-Base interactions energy: -151.314 where: short stacking energy: -113.501 Base-Backbone interact. energy: -0.965 local terms energy: -219.741986 where: bonds (distance) C4'-P energy: -52.493 bonds (distance) P-C4' energy: -54.739 flat angles C4'-P-C4' energy: -58.665 flat angles P-C4'-P energy: -40.757 tors. eta vs tors. theta energy: -13.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.157143 Total energy: -372.411535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.411535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.411535 (E_RNA) where: Base-Base interactions energy: -188.664 where: short stacking energy: -123.434 Base-Backbone interact. energy: -0.023 local terms energy: -183.725088 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -54.929 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -8.031 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 37 Temperature: 1.221429 Total energy: -284.730939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.730939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.730939 (E_RNA) where: Base-Base interactions energy: -96.070 where: short stacking energy: -84.615 Base-Backbone interact. energy: 0.541 local terms energy: -189.201110 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -61.991 flat angles C4'-P-C4' energy: -55.276 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -5.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.285714 Total energy: -257.379808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.379808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.379808 (E_RNA) where: Base-Base interactions energy: -98.725 where: short stacking energy: -91.251 Base-Backbone interact. energy: 4.237 local terms energy: -163.063212 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -55.574 flat angles C4'-P-C4' energy: -42.940 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -2.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -233.284493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.284493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.284493 (E_RNA) where: Base-Base interactions energy: -76.375 where: short stacking energy: -52.935 Base-Backbone interact. energy: -1.193 local terms energy: -155.716566 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -47.508 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: 13.867 Dist. restrs. and SS energy: 0.000 (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: 38 Temperature: 0.900000 Total energy: -753.896246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.896246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.896246 (E_RNA) where: Base-Base interactions energy: -457.152 where: short stacking energy: -262.906 Base-Backbone interact. energy: -0.353 local terms energy: -296.391275 where: bonds (distance) C4'-P energy: -61.360 bonds (distance) P-C4' energy: -65.406 flat angles C4'-P-C4' energy: -61.570 flat angles P-C4'-P energy: -43.735 tors. eta vs tors. theta energy: -64.321 Dist. restrs. and SS energy: 0.000 (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: 38 Temperature: 0.964286 Total energy: -620.004954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.004954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.004954 (E_RNA) where: Base-Base interactions energy: -361.455 where: short stacking energy: -222.693 Base-Backbone interact. energy: -0.613 local terms energy: -257.937729 where: bonds (distance) C4'-P energy: -56.710 bonds (distance) P-C4' energy: -55.435 flat angles C4'-P-C4' energy: -53.352 flat angles P-C4'-P energy: -38.164 tors. eta vs tors. theta energy: -54.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.028571 Total energy: -447.335156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.335156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.335156 (E_RNA) where: Base-Base interactions energy: -232.816 where: short stacking energy: -161.930 Base-Backbone interact. energy: -0.486 local terms energy: -214.032974 where: bonds (distance) C4'-P energy: -55.583 bonds (distance) P-C4' energy: -62.217 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -23.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.092857 Total energy: -375.452980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.452980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.452980 (E_RNA) where: Base-Base interactions energy: -161.933 where: short stacking energy: -124.244 Base-Backbone interact. energy: 1.178 local terms energy: -214.697884 where: bonds (distance) C4'-P energy: -54.043 bonds (distance) P-C4' energy: -56.207 flat angles C4'-P-C4' energy: -60.139 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -19.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.157143 Total energy: -371.161791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.161791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.161791 (E_RNA) where: Base-Base interactions energy: -173.023 where: short stacking energy: -123.876 Base-Backbone interact. energy: -0.048 local terms energy: -198.091700 where: bonds (distance) C4'-P energy: -51.443 bonds (distance) P-C4' energy: -52.045 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -9.066 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 38 Temperature: 1.221429 Total energy: -307.488314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.488314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.488314 (E_RNA) where: Base-Base interactions energy: -106.513 where: short stacking energy: -106.351 Base-Backbone interact. energy: 0.136 local terms energy: -201.111399 where: bonds (distance) C4'-P energy: -54.116 bonds (distance) P-C4' energy: -53.858 flat angles C4'-P-C4' energy: -50.273 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -15.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.285714 Total energy: -295.145041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.145041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.145041 (E_RNA) where: Base-Base interactions energy: -121.802 where: short stacking energy: -109.211 Base-Backbone interact. energy: 0.693 local terms energy: -175.135699 where: bonds (distance) C4'-P energy: -53.621 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -16.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -226.857640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.857640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.857640 (E_RNA) where: Base-Base interactions energy: -65.045 where: short stacking energy: -61.602 Base-Backbone interact. energy: 1.198 local terms energy: -163.010868 where: bonds (distance) C4'-P energy: -56.635 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: 8.330 Dist. restrs. and SS energy: 0.000 (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: 39 Temperature: 0.900000 Total energy: -749.590076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.590076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.590076 (E_RNA) where: Base-Base interactions energy: -470.834 where: short stacking energy: -259.364 Base-Backbone interact. energy: -0.851 local terms energy: -277.904943 where: bonds (distance) C4'-P energy: -57.808 bonds (distance) P-C4' energy: -63.189 flat angles C4'-P-C4' energy: -57.538 flat angles P-C4'-P energy: -38.260 tors. eta vs tors. theta energy: -61.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.964286 Total energy: -633.891085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.891085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.891085 (E_RNA) where: Base-Base interactions energy: -375.151 where: short stacking energy: -232.157 Base-Backbone interact. energy: 0.203 local terms energy: -258.942866 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -59.678 flat angles C4'-P-C4' energy: -61.641 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -56.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.028571 Total energy: -452.192104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.192104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.192104 (E_RNA) where: Base-Base interactions energy: -224.601 where: short stacking energy: -160.045 Base-Backbone interact. energy: -1.559 local terms energy: -226.032057 where: bonds (distance) C4'-P energy: -56.243 bonds (distance) P-C4' energy: -51.868 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -37.796 tors. eta vs tors. theta energy: -28.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.092857 Total energy: -406.189531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.189531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.189531 (E_RNA) where: Base-Base interactions energy: -209.874 where: short stacking energy: -136.296 Base-Backbone interact. energy: -0.936 local terms energy: -195.380032 where: bonds (distance) C4'-P energy: -53.156 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -43.710 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -19.255 Dist. restrs. and SS energy: 0.000 (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: 39 Temperature: 1.157143 Total energy: -355.502954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.502954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.502954 (E_RNA) where: Base-Base interactions energy: -172.399 where: short stacking energy: -135.579 Base-Backbone interact. energy: -0.636 local terms energy: -182.467593 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -56.173 flat angles C4'-P-C4' energy: -52.513 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -17.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.221429 Total energy: -272.441782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.441782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.441782 (E_RNA) where: Base-Base interactions energy: -90.909 where: short stacking energy: -87.779 Base-Backbone interact. energy: 0.815 local terms energy: -182.348280 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -58.202 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -10.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.285714 Total energy: -281.327494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.327494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.327494 (E_RNA) where: Base-Base interactions energy: -97.009 where: short stacking energy: -95.386 Base-Backbone interact. energy: 0.768 local terms energy: -185.086235 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -55.897 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -15.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -217.230622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.230622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.230622 (E_RNA) where: Base-Base interactions energy: -72.754 where: short stacking energy: -63.963 Base-Backbone interact. energy: -1.313 local terms energy: -143.163675 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -53.372 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -0.418 Dist. restrs. and SS energy: 0.000 (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: 40 Temperature: 0.900000 Total energy: -727.406102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.406102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.406102 (E_RNA) where: Base-Base interactions energy: -442.352 where: short stacking energy: -250.533 Base-Backbone interact. energy: -1.174 local terms energy: -283.880216 where: bonds (distance) C4'-P energy: -53.532 bonds (distance) P-C4' energy: -67.172 flat angles C4'-P-C4' energy: -55.375 flat angles P-C4'-P energy: -50.262 tors. eta vs tors. theta energy: -57.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.964286 Total energy: -652.524172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.524172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.524172 (E_RNA) where: Base-Base interactions energy: -383.169 where: short stacking energy: -239.053 Base-Backbone interact. energy: -0.475 local terms energy: -268.879839 where: bonds (distance) C4'-P energy: -60.606 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -56.662 flat angles P-C4'-P energy: -43.308 tors. eta vs tors. theta energy: -56.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.028571 Total energy: -477.558382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.558382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.558382 (E_RNA) where: Base-Base interactions energy: -253.052 where: short stacking energy: -166.975 Base-Backbone interact. energy: -1.125 local terms energy: -223.381963 where: bonds (distance) C4'-P energy: -49.722 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -54.644 flat angles P-C4'-P energy: -45.030 tors. eta vs tors. theta energy: -28.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.092857 Total energy: -404.173899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.173899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.173899 (E_RNA) where: Base-Base interactions energy: -209.956 where: short stacking energy: -141.339 Base-Backbone interact. energy: 2.201 local terms energy: -196.418570 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -53.096 flat angles C4'-P-C4' energy: -55.959 flat angles P-C4'-P energy: -38.437 tors. eta vs tors. theta energy: -10.176 Dist. restrs. and SS energy: 0.000 (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: 40 Temperature: 1.157143 Total energy: -408.218716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.218716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.218716 (E_RNA) where: Base-Base interactions energy: -214.113 where: short stacking energy: -147.260 Base-Backbone interact. energy: -0.263 local terms energy: -195.130104 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -51.401 flat angles C4'-P-C4' energy: -47.917 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -24.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.221429 Total energy: -272.947928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.947928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.947928 (E_RNA) where: Base-Base interactions energy: -97.670 where: short stacking energy: -86.336 Base-Backbone interact. energy: 0.773 local terms energy: -176.051194 where: bonds (distance) C4'-P energy: -53.872 bonds (distance) P-C4' energy: -54.364 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: 2.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.285714 Total energy: -259.501729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.501729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.501729 (E_RNA) where: Base-Base interactions energy: -85.877 where: short stacking energy: -79.016 Base-Backbone interact. energy: -1.007 local terms energy: -172.617211 where: bonds (distance) C4'-P energy: -55.392 bonds (distance) P-C4' energy: -59.090 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -3.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -245.468944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.468944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.468944 (E_RNA) where: Base-Base interactions energy: -89.149 where: short stacking energy: -86.557 Base-Backbone interact. energy: 1.278 local terms energy: -157.597969 where: bonds (distance) C4'-P energy: -58.507 bonds (distance) P-C4' energy: -48.818 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: 0.535 Dist. restrs. and SS energy: 0.000 (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: 41 Temperature: 0.900000 Total energy: -721.771300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.771300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.771300 (E_RNA) where: Base-Base interactions energy: -432.314 where: short stacking energy: -260.250 Base-Backbone interact. energy: -0.366 local terms energy: -289.091035 where: bonds (distance) C4'-P energy: -57.573 bonds (distance) P-C4' energy: -57.553 flat angles C4'-P-C4' energy: -66.906 flat angles P-C4'-P energy: -40.207 tors. eta vs tors. theta energy: -66.852 Dist. restrs. and SS energy: 0.000 (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: 41 Temperature: 0.964286 Total energy: -642.109991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.109991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.109991 (E_RNA) where: Base-Base interactions energy: -377.748 where: short stacking energy: -230.719 Base-Backbone interact. energy: -0.104 local terms energy: -264.258627 where: bonds (distance) C4'-P energy: -57.755 bonds (distance) P-C4' energy: -59.422 flat angles C4'-P-C4' energy: -58.051 flat angles P-C4'-P energy: -38.590 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.028571 Total energy: -466.684618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.684618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.684618 (E_RNA) where: Base-Base interactions energy: -231.111 where: short stacking energy: -155.980 Base-Backbone interact. energy: -1.214 local terms energy: -234.359962 where: bonds (distance) C4'-P energy: -56.350 bonds (distance) P-C4' energy: -55.435 flat angles C4'-P-C4' energy: -57.596 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -29.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.092857 Total energy: -431.110922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.110922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.110922 (E_RNA) where: Base-Base interactions energy: -221.827 where: short stacking energy: -145.364 Base-Backbone interact. energy: -0.865 local terms energy: -208.419016 where: bonds (distance) C4'-P energy: -54.064 bonds (distance) P-C4' energy: -54.595 flat angles C4'-P-C4' energy: -54.202 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -10.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.157143 Total energy: -402.812438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.812438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.812438 (E_RNA) where: Base-Base interactions energy: -190.854 where: short stacking energy: -121.281 Base-Backbone interact. energy: 0.191 local terms energy: -212.150294 where: bonds (distance) C4'-P energy: -53.411 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -54.467 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -20.910 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 41 Temperature: 1.221429 Total energy: -270.107288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.107288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.107288 (E_RNA) where: Base-Base interactions energy: -89.759 where: short stacking energy: -83.142 Base-Backbone interact. energy: -0.841 local terms energy: -179.507477 where: bonds (distance) C4'-P energy: -51.421 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: 1.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.285714 Total energy: -273.184615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.184615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.184615 (E_RNA) where: Base-Base interactions energy: -113.297 where: short stacking energy: -104.923 Base-Backbone interact. energy: 0.370 local terms energy: -160.257485 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: 0.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -223.464813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.464813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.464813 (E_RNA) where: Base-Base interactions energy: -69.554 where: short stacking energy: -56.494 Base-Backbone interact. energy: -0.043 local terms energy: -153.867605 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -48.166 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: 15.386 Dist. restrs. and SS energy: 0.000 (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: 42 Temperature: 0.900000 Total energy: -719.423872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.423872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.423872 (E_RNA) where: Base-Base interactions energy: -447.087 where: short stacking energy: -251.682 Base-Backbone interact. energy: -1.481 local terms energy: -270.855969 where: bonds (distance) C4'-P energy: -61.356 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -54.219 flat angles P-C4'-P energy: -45.506 tors. eta vs tors. theta energy: -62.173 Dist. restrs. and SS energy: 0.000 (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: 42 Temperature: 0.964286 Total energy: -641.772465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.772465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.772465 (E_RNA) where: Base-Base interactions energy: -379.285 where: short stacking energy: -236.722 Base-Backbone interact. energy: -0.373 local terms energy: -262.114225 where: bonds (distance) C4'-P energy: -58.505 bonds (distance) P-C4' energy: -53.890 flat angles C4'-P-C4' energy: -67.776 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.028571 Total energy: -493.506036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.506036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.506036 (E_RNA) where: Base-Base interactions energy: -260.315 where: short stacking energy: -173.322 Base-Backbone interact. energy: -0.826 local terms energy: -232.365574 where: bonds (distance) C4'-P energy: -52.757 bonds (distance) P-C4' energy: -57.163 flat angles C4'-P-C4' energy: -54.831 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.092857 Total energy: -446.661168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.661168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.661168 (E_RNA) where: Base-Base interactions energy: -236.700 where: short stacking energy: -118.862 Base-Backbone interact. energy: 1.802 local terms energy: -211.763384 where: bonds (distance) C4'-P energy: -54.419 bonds (distance) P-C4' energy: -61.174 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 0.000 (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: 42 Temperature: 1.157143 Total energy: -461.407124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.407124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.407124 (E_RNA) where: Base-Base interactions energy: -241.984 where: short stacking energy: -151.243 Base-Backbone interact. energy: -1.030 local terms energy: -218.393115 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -57.392 flat angles C4'-P-C4' energy: -56.516 flat angles P-C4'-P energy: -37.743 tors. eta vs tors. theta energy: -26.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.221429 Total energy: -296.979185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.979185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.979185 (E_RNA) where: Base-Base interactions energy: -122.900 where: short stacking energy: -114.398 Base-Backbone interact. energy: -1.188 local terms energy: -172.891735 where: bonds (distance) C4'-P energy: -61.506 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -6.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.285714 Total energy: -279.741715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.741715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.741715 (E_RNA) where: Base-Base interactions energy: -108.645 where: short stacking energy: -92.311 Base-Backbone interact. energy: 0.270 local terms energy: -171.366997 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -43.222 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -10.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -255.265141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.265141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.265141 (E_RNA) where: Base-Base interactions energy: -85.604 where: short stacking energy: -83.229 Base-Backbone interact. energy: -0.852 local terms energy: -168.809028 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -52.119 flat angles C4'-P-C4' energy: -47.449 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -6.074 Dist. restrs. and SS energy: 0.000 (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: 43 Temperature: 0.900000 Total energy: -741.444266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.444266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.444266 (E_RNA) where: Base-Base interactions energy: -475.598 where: short stacking energy: -265.171 Base-Backbone interact. energy: -0.213 local terms energy: -265.632607 where: bonds (distance) C4'-P energy: -54.492 bonds (distance) P-C4' energy: -51.780 flat angles C4'-P-C4' energy: -62.179 flat angles P-C4'-P energy: -37.807 tors. eta vs tors. theta energy: -59.375 Dist. restrs. and SS energy: 0.000 (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: 43 Temperature: 0.964286 Total energy: -635.754884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.754884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.754884 (E_RNA) where: Base-Base interactions energy: -385.641 where: short stacking energy: -226.719 Base-Backbone interact. energy: -0.160 local terms energy: -249.953577 where: bonds (distance) C4'-P energy: -45.591 bonds (distance) P-C4' energy: -58.703 flat angles C4'-P-C4' energy: -56.389 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -53.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.028571 Total energy: -475.500760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.500760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.500760 (E_RNA) where: Base-Base interactions energy: -276.715 where: short stacking energy: -148.222 Base-Backbone interact. energy: -0.386 local terms energy: -198.399751 where: bonds (distance) C4'-P energy: -53.291 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -38.474 tors. eta vs tors. theta energy: -14.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.092857 Total energy: -467.839866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.839866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.839866 (E_RNA) where: Base-Base interactions energy: -268.048 where: short stacking energy: -157.888 Base-Backbone interact. energy: 3.895 local terms energy: -203.686651 where: bonds (distance) C4'-P energy: -56.518 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -53.944 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -18.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.157143 Total energy: -443.616496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.616496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.616496 (E_RNA) where: Base-Base interactions energy: -222.642 where: short stacking energy: -137.544 Base-Backbone interact. energy: -0.652 local terms energy: -220.322572 where: bonds (distance) C4'-P energy: -59.649 bonds (distance) P-C4' energy: -55.399 flat angles C4'-P-C4' energy: -50.124 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -23.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.221429 Total energy: -282.405701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.405701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.405701 (E_RNA) where: Base-Base interactions energy: -92.348 where: short stacking energy: -79.373 Base-Backbone interact. energy: -1.313 local terms energy: -188.745048 where: bonds (distance) C4'-P energy: -50.697 bonds (distance) P-C4' energy: -53.438 flat angles C4'-P-C4' energy: -53.434 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -2.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.285714 Total energy: -267.768968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.768968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.768968 (E_RNA) where: Base-Base interactions energy: -87.405 where: short stacking energy: -76.960 Base-Backbone interact. energy: -1.557 local terms energy: -178.806640 where: bonds (distance) C4'-P energy: -52.536 bonds (distance) P-C4' energy: -48.622 flat angles C4'-P-C4' energy: -50.893 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: 1.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -236.536752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.536752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.536752 (E_RNA) where: Base-Base interactions energy: -87.950 where: short stacking energy: -62.333 Base-Backbone interact. energy: -2.605 local terms energy: -145.981567 where: bonds (distance) C4'-P energy: -54.492 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: 11.007 Dist. restrs. and SS energy: 0.000 (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: 44 Temperature: 0.900000 Total energy: -746.413820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.413820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.413820 (E_RNA) where: Base-Base interactions energy: -463.701 where: short stacking energy: -256.026 Base-Backbone interact. energy: -1.245 local terms energy: -281.467775 where: bonds (distance) C4'-P energy: -54.495 bonds (distance) P-C4' energy: -61.305 flat angles C4'-P-C4' energy: -59.484 flat angles P-C4'-P energy: -45.190 tors. eta vs tors. theta energy: -60.995 Dist. restrs. and SS energy: 0.000 (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: 44 Temperature: 0.964286 Total energy: -705.980865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.980865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.980865 (E_RNA) where: Base-Base interactions energy: -434.493 where: short stacking energy: -232.820 Base-Backbone interact. energy: -0.685 local terms energy: -270.801969 where: bonds (distance) C4'-P energy: -54.851 bonds (distance) P-C4' energy: -56.786 flat angles C4'-P-C4' energy: -62.127 flat angles P-C4'-P energy: -38.361 tors. eta vs tors. theta energy: -58.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.028571 Total energy: -520.485352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.485352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.485352 (E_RNA) where: Base-Base interactions energy: -288.770 where: short stacking energy: -167.385 Base-Backbone interact. energy: 2.886 local terms energy: -234.601551 where: bonds (distance) C4'-P energy: -58.662 bonds (distance) P-C4' energy: -63.128 flat angles C4'-P-C4' energy: -51.701 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -27.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.092857 Total energy: -500.678108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.678108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.678108 (E_RNA) where: Base-Base interactions energy: -279.852 where: short stacking energy: -157.420 Base-Backbone interact. energy: -0.464 local terms energy: -220.362517 where: bonds (distance) C4'-P energy: -49.328 bonds (distance) P-C4' energy: -61.053 flat angles C4'-P-C4' energy: -50.117 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -28.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.157143 Total energy: -438.420882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.420882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.420882 (E_RNA) where: Base-Base interactions energy: -212.434 where: short stacking energy: -148.036 Base-Backbone interact. energy: 0.813 local terms energy: -226.800383 where: bonds (distance) C4'-P energy: -56.726 bonds (distance) P-C4' energy: -55.943 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -32.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.221429 Total energy: -292.096137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.096137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.096137 (E_RNA) where: Base-Base interactions energy: -101.435 where: short stacking energy: -101.287 Base-Backbone interact. energy: 0.904 local terms energy: -191.565844 where: bonds (distance) C4'-P energy: -50.968 bonds (distance) P-C4' energy: -51.216 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -40.632 tors. eta vs tors. theta energy: -11.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.285714 Total energy: -258.778146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.778146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.778146 (E_RNA) where: Base-Base interactions energy: -98.724 where: short stacking energy: -76.550 Base-Backbone interact. energy: 2.668 local terms energy: -162.721777 where: bonds (distance) C4'-P energy: -51.566 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -0.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -253.305803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.305803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.305803 (E_RNA) where: Base-Base interactions energy: -69.267 where: short stacking energy: -62.874 Base-Backbone interact. energy: 0.624 local terms energy: -184.663204 where: bonds (distance) C4'-P energy: -61.374 bonds (distance) P-C4' energy: -55.527 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -39.735 tors. eta vs tors. theta energy: 10.724 Dist. restrs. and SS energy: 0.000 (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: 45 Temperature: 0.900000 Total energy: -758.462619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.462619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.462619 (E_RNA) where: Base-Base interactions energy: -477.814 where: short stacking energy: -253.378 Base-Backbone interact. energy: -1.132 local terms energy: -279.517389 where: bonds (distance) C4'-P energy: -54.729 bonds (distance) P-C4' energy: -63.134 flat angles C4'-P-C4' energy: -56.945 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -65.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.964286 Total energy: -705.268491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.268491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.268491 (E_RNA) where: Base-Base interactions energy: -444.776 where: short stacking energy: -246.945 Base-Backbone interact. energy: -0.215 local terms energy: -260.277708 where: bonds (distance) C4'-P energy: -56.046 bonds (distance) P-C4' energy: -54.573 flat angles C4'-P-C4' energy: -56.067 flat angles P-C4'-P energy: -36.784 tors. eta vs tors. theta energy: -56.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.028571 Total energy: -562.433075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.433075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.433075 (E_RNA) where: Base-Base interactions energy: -302.595 where: short stacking energy: -193.042 Base-Backbone interact. energy: 0.245 local terms energy: -260.082759 where: bonds (distance) C4'-P energy: -56.651 bonds (distance) P-C4' energy: -58.393 flat angles C4'-P-C4' energy: -54.394 flat angles P-C4'-P energy: -41.237 tors. eta vs tors. theta energy: -49.407 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: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.092857 Total energy: -497.267027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.267027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.267027 (E_RNA) where: Base-Base interactions energy: -287.374 where: short stacking energy: -152.747 Base-Backbone interact. energy: -0.232 local terms energy: -209.661158 where: bonds (distance) C4'-P energy: -51.041 bonds (distance) P-C4' energy: -53.942 flat angles C4'-P-C4' energy: -51.214 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.157143 Total energy: -457.056413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.056413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.056413 (E_RNA) where: Base-Base interactions energy: -248.893 where: short stacking energy: -162.480 Base-Backbone interact. energy: -1.341 local terms energy: -206.823154 where: bonds (distance) C4'-P energy: -48.691 bonds (distance) P-C4' energy: -49.542 flat angles C4'-P-C4' energy: -56.235 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -24.713 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 45 Temperature: 1.221429 Total energy: -303.480846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.480846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.480846 (E_RNA) where: Base-Base interactions energy: -111.645 where: short stacking energy: -105.092 Base-Backbone interact. energy: 0.486 local terms energy: -192.321987 where: bonds (distance) C4'-P energy: -48.772 bonds (distance) P-C4' energy: -53.475 flat angles C4'-P-C4' energy: -46.147 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -11.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.285714 Total energy: -298.357021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.357021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.357021 (E_RNA) where: Base-Base interactions energy: -133.193 where: short stacking energy: -92.015 Base-Backbone interact. energy: -0.799 local terms energy: -164.364751 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -48.353 flat angles C4'-P-C4' energy: -55.591 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -2.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -218.913000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.913000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.913000 (E_RNA) where: Base-Base interactions energy: -77.343 where: short stacking energy: -69.791 Base-Backbone interact. energy: -0.566 local terms energy: -141.003614 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -52.071 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: 15.311 Dist. restrs. and SS energy: 0.000 (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: -758.212841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.212841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.212841 (E_RNA) where: Base-Base interactions energy: -483.996 where: short stacking energy: -270.785 Base-Backbone interact. energy: 1.785 local terms energy: -276.002364 where: bonds (distance) C4'-P energy: -52.525 bonds (distance) P-C4' energy: -58.811 flat angles C4'-P-C4' energy: -58.531 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -67.280 Dist. restrs. and SS energy: 0.000 (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: 46 Temperature: 0.964286 Total energy: -707.129888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.129888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.129888 (E_RNA) where: Base-Base interactions energy: -437.093 where: short stacking energy: -237.663 Base-Backbone interact. energy: -0.267 local terms energy: -269.770202 where: bonds (distance) C4'-P energy: -49.994 bonds (distance) P-C4' energy: -55.648 flat angles C4'-P-C4' energy: -63.880 flat angles P-C4'-P energy: -42.025 tors. eta vs tors. theta energy: -58.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.028571 Total energy: -540.556970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.556970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.556970 (E_RNA) where: Base-Base interactions energy: -322.058 where: short stacking energy: -186.891 Base-Backbone interact. energy: -2.379 local terms energy: -216.120070 where: bonds (distance) C4'-P energy: -50.654 bonds (distance) P-C4' energy: -53.926 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -28.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.092857 Total energy: -485.157736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.157736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.157736 (E_RNA) where: Base-Base interactions energy: -281.736 where: short stacking energy: -150.362 Base-Backbone interact. energy: -1.643 local terms energy: -201.779326 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -55.598 flat angles C4'-P-C4' energy: -52.314 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -22.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.157143 Total energy: -447.868727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.868727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.868727 (E_RNA) where: Base-Base interactions energy: -245.208 where: short stacking energy: -154.303 Base-Backbone interact. energy: 0.620 local terms energy: -203.280819 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -60.600 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -21.152 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 46 Temperature: 1.221429 Total energy: -270.460588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.460588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.460588 (E_RNA) where: Base-Base interactions energy: -95.453 where: short stacking energy: -93.169 Base-Backbone interact. energy: -0.619 local terms energy: -174.388350 where: bonds (distance) C4'-P energy: -55.633 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: 2.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.285714 Total energy: -248.680781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.680781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.680781 (E_RNA) where: Base-Base interactions energy: -100.852 where: short stacking energy: -87.863 Base-Backbone interact. energy: -0.519 local terms energy: -147.309554 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -50.119 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: 1.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -259.895757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.895757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.895757 (E_RNA) where: Base-Base interactions energy: -109.080 where: short stacking energy: -66.809 Base-Backbone interact. energy: -1.175 local terms energy: -149.640558 where: bonds (distance) C4'-P energy: -46.511 bonds (distance) P-C4' energy: -54.462 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: 3.315 Dist. restrs. and SS energy: 0.000 (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: 47 Temperature: 0.900000 Total energy: -801.266042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.266042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.266042 (E_RNA) where: Base-Base interactions energy: -500.084 where: short stacking energy: -269.801 Base-Backbone interact. energy: -1.119 local terms energy: -300.063117 where: bonds (distance) C4'-P energy: -60.391 bonds (distance) P-C4' energy: -66.730 flat angles C4'-P-C4' energy: -65.194 flat angles P-C4'-P energy: -38.213 tors. eta vs tors. theta energy: -69.535 Dist. restrs. and SS energy: 0.000 (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: 47 Temperature: 0.964286 Total energy: -702.719788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.719788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.719788 (E_RNA) where: Base-Base interactions energy: -445.982 where: short stacking energy: -239.611 Base-Backbone interact. energy: -0.677 local terms energy: -256.060838 where: bonds (distance) C4'-P energy: -53.808 bonds (distance) P-C4' energy: -49.314 flat angles C4'-P-C4' energy: -62.434 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -52.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.028571 Total energy: -531.580111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.580111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.580111 (E_RNA) where: Base-Base interactions energy: -307.042 where: short stacking energy: -187.619 Base-Backbone interact. energy: -0.677 local terms energy: -223.861491 where: bonds (distance) C4'-P energy: -52.140 bonds (distance) P-C4' energy: -51.104 flat angles C4'-P-C4' energy: -55.047 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -35.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.092857 Total energy: -490.542184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.542184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.542184 (E_RNA) where: Base-Base interactions energy: -267.116 where: short stacking energy: -175.378 Base-Backbone interact. energy: 2.772 local terms energy: -226.198190 where: bonds (distance) C4'-P energy: -58.147 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -59.061 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -31.550 Dist. restrs. and SS energy: 0.000 (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: 47 Temperature: 1.157143 Total energy: -471.756527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.756527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.756527 (E_RNA) where: Base-Base interactions energy: -260.875 where: short stacking energy: -143.207 Base-Backbone interact. energy: -0.145 local terms energy: -210.736627 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -50.871 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -41.403 tors. eta vs tors. theta energy: -24.597 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 47 Temperature: 1.221429 Total energy: -308.319427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.319427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.319427 (E_RNA) where: Base-Base interactions energy: -124.141 where: short stacking energy: -123.020 Base-Backbone interact. energy: 1.220 local terms energy: -185.397685 where: bonds (distance) C4'-P energy: -54.301 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -10.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.285714 Total energy: -220.777254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.777254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.777254 (E_RNA) where: Base-Base interactions energy: -89.547 where: short stacking energy: -81.046 Base-Backbone interact. energy: -0.679 local terms energy: -130.551356 where: bonds (distance) C4'-P energy: -49.078 bonds (distance) P-C4' energy: -50.406 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: 13.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -225.406858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.406858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.406858 (E_RNA) where: Base-Base interactions energy: -65.036 where: short stacking energy: -61.802 Base-Backbone interact. energy: 1.188 local terms energy: -161.558402 where: bonds (distance) C4'-P energy: -54.442 bonds (distance) P-C4' energy: -54.783 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: 12.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -798.129388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.129388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.129388 (E_RNA) where: Base-Base interactions energy: -493.185 where: short stacking energy: -265.747 Base-Backbone interact. energy: -1.377 local terms energy: -303.567202 where: bonds (distance) C4'-P energy: -58.652 bonds (distance) P-C4' energy: -65.516 flat angles C4'-P-C4' energy: -60.883 flat angles P-C4'-P energy: -48.546 tors. eta vs tors. theta energy: -69.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.964286 Total energy: -750.619947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.619947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.619947 (E_RNA) where: Base-Base interactions energy: -480.403 where: short stacking energy: -247.409 Base-Backbone interact. energy: 0.044 local terms energy: -270.260679 where: bonds (distance) C4'-P energy: -58.349 bonds (distance) P-C4' energy: -57.900 flat angles C4'-P-C4' energy: -53.402 flat angles P-C4'-P energy: -47.594 tors. eta vs tors. theta energy: -53.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.028571 Total energy: -558.114971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.114971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.114971 (E_RNA) where: Base-Base interactions energy: -320.847 where: short stacking energy: -190.697 Base-Backbone interact. energy: 0.480 local terms energy: -237.747850 where: bonds (distance) C4'-P energy: -58.651 bonds (distance) P-C4' energy: -53.023 flat angles C4'-P-C4' energy: -54.855 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.092857 Total energy: -497.622097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.622097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.622097 (E_RNA) where: Base-Base interactions energy: -253.214 where: short stacking energy: -169.016 Base-Backbone interact. energy: 0.929 local terms energy: -245.336493 where: bonds (distance) C4'-P energy: -51.518 bonds (distance) P-C4' energy: -52.643 flat angles C4'-P-C4' energy: -61.332 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -45.232 Dist. restrs. and SS energy: 0.000 (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: 48 Temperature: 1.157143 Total energy: -509.869268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.869268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.869268 (E_RNA) where: Base-Base interactions energy: -285.615 where: short stacking energy: -161.521 Base-Backbone interact. energy: -0.995 local terms energy: -223.259160 where: bonds (distance) C4'-P energy: -56.416 bonds (distance) P-C4' energy: -58.290 flat angles C4'-P-C4' energy: -55.369 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -18.735 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 48 Temperature: 1.221429 Total energy: -311.037738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.037738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.037738 (E_RNA) where: Base-Base interactions energy: -129.085 where: short stacking energy: -128.521 Base-Backbone interact. energy: -0.768 local terms energy: -181.183848 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -61.903 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -19.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.285714 Total energy: -238.061625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.061625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.061625 (E_RNA) where: Base-Base interactions energy: -88.140 where: short stacking energy: -82.112 Base-Backbone interact. energy: -0.945 local terms energy: -148.976146 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -49.370 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: 8.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -227.711689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.711689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.711689 (E_RNA) where: Base-Base interactions energy: -76.619 where: short stacking energy: -49.052 Base-Backbone interact. energy: 0.976 local terms energy: -152.068882 where: bonds (distance) C4'-P energy: -53.203 bonds (distance) P-C4' energy: -54.482 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: 15.257 Dist. restrs. and SS energy: 0.000 (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: 49 Temperature: 0.900000 Total energy: -807.933990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.933990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.933990 (E_RNA) where: Base-Base interactions energy: -498.564 where: short stacking energy: -271.395 Base-Backbone interact. energy: -0.923 local terms energy: -308.447008 where: bonds (distance) C4'-P energy: -58.310 bonds (distance) P-C4' energy: -59.898 flat angles C4'-P-C4' energy: -69.189 flat angles P-C4'-P energy: -44.028 tors. eta vs tors. theta energy: -77.022 Dist. restrs. and SS energy: 0.000 (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: 49 Temperature: 0.964286 Total energy: -735.559883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.559883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.559883 (E_RNA) where: Base-Base interactions energy: -470.866 where: short stacking energy: -241.514 Base-Backbone interact. energy: -2.022 local terms energy: -262.671797 where: bonds (distance) C4'-P energy: -60.833 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -55.923 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -56.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.028571 Total energy: -567.801892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.801892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.801892 (E_RNA) where: Base-Base interactions energy: -325.520 where: short stacking energy: -186.277 Base-Backbone interact. energy: 0.010 local terms energy: -242.292239 where: bonds (distance) C4'-P energy: -57.687 bonds (distance) P-C4' energy: -55.604 flat angles C4'-P-C4' energy: -52.081 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.092857 Total energy: -516.031871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.031871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.031871 (E_RNA) where: Base-Base interactions energy: -282.996 where: short stacking energy: -192.360 Base-Backbone interact. energy: 0.130 local terms energy: -233.166007 where: bonds (distance) C4'-P energy: -50.768 bonds (distance) P-C4' energy: -57.652 flat angles C4'-P-C4' energy: -49.990 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -42.989 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: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.157143 Total energy: -475.312506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.312506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.312506 (E_RNA) where: Base-Base interactions energy: -271.054 where: short stacking energy: -150.569 Base-Backbone interact. energy: 2.517 local terms energy: -206.775546 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -54.853 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -24.469 Dist. restrs. and SS energy: 0.000 (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: 49 Temperature: 1.221429 Total energy: -264.115004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.115004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.115004 (E_RNA) where: Base-Base interactions energy: -113.020 where: short stacking energy: -71.072 Base-Backbone interact. energy: 2.228 local terms energy: -153.323865 where: bonds (distance) C4'-P energy: -49.584 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: 5.839 Dist. restrs. and SS energy: 0.000 (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: 49 Temperature: 1.285714 Total energy: -247.473879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.473879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.473879 (E_RNA) where: Base-Base interactions energy: -92.696 where: short stacking energy: -86.811 Base-Backbone interact. energy: 0.530 local terms energy: -155.307417 where: bonds (distance) C4'-P energy: -47.146 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -2.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -229.573295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.573295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.573295 (E_RNA) where: Base-Base interactions energy: -74.675 where: short stacking energy: -73.265 Base-Backbone interact. energy: 0.319 local terms energy: -155.217594 where: bonds (distance) C4'-P energy: -47.014 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: 6.919 Dist. restrs. and SS energy: 0.000 (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: 50 Temperature: 0.900000 Total energy: -781.749351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.749351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.749351 (E_RNA) where: Base-Base interactions energy: -485.528 where: short stacking energy: -257.055 Base-Backbone interact. energy: -1.441 local terms energy: -294.780785 where: bonds (distance) C4'-P energy: -61.850 bonds (distance) P-C4' energy: -54.901 flat angles C4'-P-C4' energy: -61.530 flat angles P-C4'-P energy: -43.085 tors. eta vs tors. theta energy: -73.415 Dist. restrs. and SS energy: 0.000 (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: 50 Temperature: 0.964286 Total energy: -737.435253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.435253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.435253 (E_RNA) where: Base-Base interactions energy: -474.970 where: short stacking energy: -251.146 Base-Backbone interact. energy: -0.815 local terms energy: -261.650386 where: bonds (distance) C4'-P energy: -54.892 bonds (distance) P-C4' energy: -58.572 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -62.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.028571 Total energy: -576.547117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.547117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.547117 (E_RNA) where: Base-Base interactions energy: -339.403 where: short stacking energy: -196.097 Base-Backbone interact. energy: -0.726 local terms energy: -236.417872 where: bonds (distance) C4'-P energy: -59.748 bonds (distance) P-C4' energy: -55.563 flat angles C4'-P-C4' energy: -44.983 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.092857 Total energy: -509.820924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.820924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.820924 (E_RNA) where: Base-Base interactions energy: -277.789 where: short stacking energy: -182.027 Base-Backbone interact. energy: -0.197 local terms energy: -231.835618 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -57.165 flat angles P-C4'-P energy: -41.100 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.157143 Total energy: -469.229764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.229764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.229764 (E_RNA) where: Base-Base interactions energy: -260.582 where: short stacking energy: -151.238 Base-Backbone interact. energy: 1.337 local terms energy: -209.985225 where: bonds (distance) C4'-P energy: -50.259 bonds (distance) P-C4' energy: -57.112 flat angles C4'-P-C4' energy: -51.794 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -21.300 Dist. restrs. and SS energy: 0.000 (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: 50 Temperature: 1.221429 Total energy: -301.501624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.501624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.501624 (E_RNA) where: Base-Base interactions energy: -140.497 where: short stacking energy: -89.462 Base-Backbone interact. energy: 2.247 local terms energy: -163.251259 where: bonds (distance) C4'-P energy: -56.371 bonds (distance) P-C4' energy: -52.197 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: 1.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.285714 Total energy: -261.443368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.443368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.443368 (E_RNA) where: Base-Base interactions energy: -102.611 where: short stacking energy: -84.101 Base-Backbone interact. energy: -1.322 local terms energy: -157.510353 where: bonds (distance) C4'-P energy: -52.966 bonds (distance) P-C4' energy: -51.749 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -2.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -243.184536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.184536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.184536 (E_RNA) where: Base-Base interactions energy: -70.870 where: short stacking energy: -62.151 Base-Backbone interact. energy: 3.388 local terms energy: -175.702421 where: bonds (distance) C4'-P energy: -57.565 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: 2.939 Dist. restrs. and SS energy: 0.000 (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: 51 Temperature: 0.900000 Total energy: -782.631792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.631792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.631792 (E_RNA) where: Base-Base interactions energy: -504.597 where: short stacking energy: -263.980 Base-Backbone interact. energy: -0.837 local terms energy: -277.197473 where: bonds (distance) C4'-P energy: -52.850 bonds (distance) P-C4' energy: -58.890 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -41.220 tors. eta vs tors. theta energy: -70.452 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: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.964286 Total energy: -759.066573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.066573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.066573 (E_RNA) where: Base-Base interactions energy: -489.684 where: short stacking energy: -259.792 Base-Backbone interact. energy: -2.579 local terms energy: -266.803922 where: bonds (distance) C4'-P energy: -55.971 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -52.456 flat angles P-C4'-P energy: -46.965 tors. eta vs tors. theta energy: -61.635 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: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.028571 Total energy: -576.137543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.137543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.137543 (E_RNA) where: Base-Base interactions energy: -325.108 where: short stacking energy: -187.431 Base-Backbone interact. energy: -0.410 local terms energy: -250.619642 where: bonds (distance) C4'-P energy: -49.146 bonds (distance) P-C4' energy: -62.512 flat angles C4'-P-C4' energy: -60.400 flat angles P-C4'-P energy: -38.840 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.092857 Total energy: -546.018317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.018317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.018317 (E_RNA) where: Base-Base interactions energy: -321.628 where: short stacking energy: -182.031 Base-Backbone interact. energy: -1.153 local terms energy: -223.237778 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -56.633 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.157143 Total energy: -478.397056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.397056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.397056 (E_RNA) where: Base-Base interactions energy: -270.647 where: short stacking energy: -189.536 Base-Backbone interact. energy: 2.292 local terms energy: -210.042386 where: bonds (distance) C4'-P energy: -55.128 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -43.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.221429 Total energy: -319.415949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.415949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.415949 (E_RNA) where: Base-Base interactions energy: -125.745 where: short stacking energy: -102.499 Base-Backbone interact. energy: 1.168 local terms energy: -194.838868 where: bonds (distance) C4'-P energy: -50.950 bonds (distance) P-C4' energy: -57.607 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -9.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.285714 Total energy: -294.178516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.178516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.178516 (E_RNA) where: Base-Base interactions energy: -120.988 where: short stacking energy: -94.866 Base-Backbone interact. energy: -0.865 local terms energy: -173.003662 where: bonds (distance) C4'-P energy: -53.495 bonds (distance) P-C4' energy: -50.792 flat angles C4'-P-C4' energy: -49.896 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -4.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -253.161546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.161546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.161546 (E_RNA) where: Base-Base interactions energy: -81.025 where: short stacking energy: -83.966 Base-Backbone interact. energy: -0.223 local terms energy: -171.913932 where: bonds (distance) C4'-P energy: -54.856 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -1.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -775.496661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.496661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.496661 (E_RNA) where: Base-Base interactions energy: -502.566 where: short stacking energy: -256.760 Base-Backbone interact. energy: -0.520 local terms energy: -272.410552 where: bonds (distance) C4'-P energy: -46.870 bonds (distance) P-C4' energy: -60.635 flat angles C4'-P-C4' energy: -60.729 flat angles P-C4'-P energy: -40.973 tors. eta vs tors. theta energy: -63.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.964286 Total energy: -750.268472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.268472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.268472 (E_RNA) where: Base-Base interactions energy: -478.465 where: short stacking energy: -251.329 Base-Backbone interact. energy: -0.690 local terms energy: -271.113540 where: bonds (distance) C4'-P energy: -52.306 bonds (distance) P-C4' energy: -59.456 flat angles C4'-P-C4' energy: -56.522 flat angles P-C4'-P energy: -36.790 tors. eta vs tors. theta energy: -66.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.028571 Total energy: -605.398326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.398326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.398326 (E_RNA) where: Base-Base interactions energy: -362.678 where: short stacking energy: -206.931 Base-Backbone interact. energy: -0.912 local terms energy: -242.230153 where: bonds (distance) C4'-P energy: -54.072 bonds (distance) P-C4' energy: -59.468 flat angles C4'-P-C4' energy: -47.394 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.092857 Total energy: -539.246314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.246314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.246314 (E_RNA) where: Base-Base interactions energy: -307.367 where: short stacking energy: -180.909 Base-Backbone interact. energy: -1.613 local terms energy: -230.266318 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -57.964 flat angles C4'-P-C4' energy: -51.733 flat angles P-C4'-P energy: -44.363 tors. eta vs tors. theta energy: -35.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.157143 Total energy: -449.551133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.551133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.551133 (E_RNA) where: Base-Base interactions energy: -244.053 where: short stacking energy: -139.183 Base-Backbone interact. energy: -0.254 local terms energy: -205.244138 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -51.080 flat angles C4'-P-C4' energy: -53.405 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -31.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.221429 Total energy: -289.890121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.890121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.890121 (E_RNA) where: Base-Base interactions energy: -97.519 where: short stacking energy: -84.870 Base-Backbone interact. energy: 0.803 local terms energy: -193.174481 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -58.238 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -7.741 Dist. restrs. and SS energy: 0.000 (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: 52 Temperature: 1.285714 Total energy: -231.256291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.256291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.256291 (E_RNA) where: Base-Base interactions energy: -73.985 where: short stacking energy: -69.041 Base-Backbone interact. energy: 1.387 local terms energy: -158.658218 where: bonds (distance) C4'-P energy: -48.990 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: 5.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -266.862778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.862778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.862778 (E_RNA) where: Base-Base interactions energy: -108.193 where: short stacking energy: -91.928 Base-Backbone interact. energy: 0.730 local terms energy: -159.399512 where: bonds (distance) C4'-P energy: -51.235 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -38.968 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: 5.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -781.310777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.310777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.310777 (E_RNA) where: Base-Base interactions energy: -506.785 where: short stacking energy: -263.446 Base-Backbone interact. energy: -0.189 local terms energy: -274.336654 where: bonds (distance) C4'-P energy: -50.548 bonds (distance) P-C4' energy: -53.753 flat angles C4'-P-C4' energy: -58.898 flat angles P-C4'-P energy: -46.555 tors. eta vs tors. theta energy: -64.584 Dist. restrs. and SS energy: 0.000 (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: 53 Temperature: 0.964286 Total energy: -729.632267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.632267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.632267 (E_RNA) where: Base-Base interactions energy: -464.203 where: short stacking energy: -247.684 Base-Backbone interact. energy: 0.331 local terms energy: -265.759810 where: bonds (distance) C4'-P energy: -48.881 bonds (distance) P-C4' energy: -54.429 flat angles C4'-P-C4' energy: -62.799 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -62.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.028571 Total energy: -598.383717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.383717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.383717 (E_RNA) where: Base-Base interactions energy: -365.879 where: short stacking energy: -199.500 Base-Backbone interact. energy: 0.048 local terms energy: -232.553173 where: bonds (distance) C4'-P energy: -50.678 bonds (distance) P-C4' energy: -51.925 flat angles C4'-P-C4' energy: -49.512 flat angles P-C4'-P energy: -37.308 tors. eta vs tors. theta energy: -43.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.092857 Total energy: -552.102571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.102571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.102571 (E_RNA) where: Base-Base interactions energy: -342.912 where: short stacking energy: -170.649 Base-Backbone interact. energy: -2.003 local terms energy: -207.187628 where: bonds (distance) C4'-P energy: -52.226 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -57.290 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -26.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.157143 Total energy: -486.072397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.072397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.072397 (E_RNA) where: Base-Base interactions energy: -271.591 where: short stacking energy: -166.321 Base-Backbone interact. energy: -0.269 local terms energy: -214.212867 where: bonds (distance) C4'-P energy: -53.144 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -57.230 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -26.133 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 53 Temperature: 1.221429 Total energy: -271.767634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.767634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.767634 (E_RNA) where: Base-Base interactions energy: -99.085 where: short stacking energy: -75.808 Base-Backbone interact. energy: -0.654 local terms energy: -172.028432 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -58.965 flat angles C4'-P-C4' energy: -40.764 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: 1.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.285714 Total energy: -250.740706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.740706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.740706 (E_RNA) where: Base-Base interactions energy: -76.681 where: short stacking energy: -71.638 Base-Backbone interact. energy: 0.145 local terms energy: -174.205335 where: bonds (distance) C4'-P energy: -50.810 bonds (distance) P-C4' energy: -59.082 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: 2.997 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: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -266.760507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.760507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.760507 (E_RNA) where: Base-Base interactions energy: -78.599 where: short stacking energy: -74.166 Base-Backbone interact. energy: -0.093 local terms energy: -188.068540 where: bonds (distance) C4'-P energy: -56.735 bonds (distance) P-C4' energy: -58.089 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -4.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -785.868340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.868340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.868340 (E_RNA) where: Base-Base interactions energy: -508.850 where: short stacking energy: -242.409 Base-Backbone interact. energy: -1.181 local terms energy: -275.837495 where: bonds (distance) C4'-P energy: -60.593 bonds (distance) P-C4' energy: -62.397 flat angles C4'-P-C4' energy: -58.755 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -59.544 Dist. restrs. and SS energy: 0.000 (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: 54 Temperature: 0.964286 Total energy: -742.249766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.249766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.249766 (E_RNA) where: Base-Base interactions energy: -460.481 where: short stacking energy: -233.637 Base-Backbone interact. energy: -0.877 local terms energy: -280.892255 where: bonds (distance) C4'-P energy: -59.984 bonds (distance) P-C4' energy: -55.415 flat angles C4'-P-C4' energy: -67.534 flat angles P-C4'-P energy: -44.210 tors. eta vs tors. theta energy: -53.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.028571 Total energy: -592.486106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.486106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.486106 (E_RNA) where: Base-Base interactions energy: -370.812 where: short stacking energy: -200.541 Base-Backbone interact. energy: 0.337 local terms energy: -222.011689 where: bonds (distance) C4'-P energy: -59.882 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.092857 Total energy: -544.663145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.663145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.663145 (E_RNA) where: Base-Base interactions energy: -332.055 where: short stacking energy: -160.009 Base-Backbone interact. energy: 1.553 local terms energy: -214.214556 where: bonds (distance) C4'-P energy: -48.749 bonds (distance) P-C4' energy: -50.283 flat angles C4'-P-C4' energy: -57.623 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -26.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.157143 Total energy: -429.703297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.703297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.703297 (E_RNA) where: Base-Base interactions energy: -221.702 where: short stacking energy: -130.622 Base-Backbone interact. energy: -0.570 local terms energy: -207.431530 where: bonds (distance) C4'-P energy: -52.930 bonds (distance) P-C4' energy: -58.161 flat angles C4'-P-C4' energy: -57.549 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -14.711 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 54 Temperature: 1.221429 Total energy: -280.452547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.452547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.452547 (E_RNA) where: Base-Base interactions energy: -107.560 where: short stacking energy: -87.627 Base-Backbone interact. energy: 4.099 local terms energy: -176.990919 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -47.840 flat angles P-C4'-P energy: -36.607 tors. eta vs tors. theta energy: -4.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.285714 Total energy: -252.454630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.454630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.454630 (E_RNA) where: Base-Base interactions energy: -93.581 where: short stacking energy: -85.190 Base-Backbone interact. energy: 3.238 local terms energy: -162.111620 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: 3.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -245.771422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.771422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.771422 (E_RNA) where: Base-Base interactions energy: -82.575 where: short stacking energy: -65.355 Base-Backbone interact. energy: -1.024 local terms energy: -162.172407 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -49.115 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: 1.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -784.992872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.992872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.992872 (E_RNA) where: Base-Base interactions energy: -521.929 where: short stacking energy: -249.692 Base-Backbone interact. energy: 0.486 local terms energy: -263.549850 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -64.778 flat angles C4'-P-C4' energy: -62.175 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -53.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.964286 Total energy: -722.360689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.360689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.360689 (E_RNA) where: Base-Base interactions energy: -450.085 where: short stacking energy: -220.997 Base-Backbone interact. energy: -2.567 local terms energy: -269.708299 where: bonds (distance) C4'-P energy: -54.964 bonds (distance) P-C4' energy: -62.092 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -61.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.028571 Total energy: -582.511358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.511358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.511358 (E_RNA) where: Base-Base interactions energy: -346.354 where: short stacking energy: -178.173 Base-Backbone interact. energy: -0.719 local terms energy: -235.442918 where: bonds (distance) C4'-P energy: -48.578 bonds (distance) P-C4' energy: -66.054 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -39.397 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.092857 Total energy: -567.304591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.304591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.304591 (E_RNA) where: Base-Base interactions energy: -331.412 where: short stacking energy: -183.544 Base-Backbone interact. energy: 0.237 local terms energy: -236.129709 where: bonds (distance) C4'-P energy: -52.775 bonds (distance) P-C4' energy: -57.414 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -40.362 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.157143 Total energy: -415.084678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.084678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.084678 (E_RNA) where: Base-Base interactions energy: -223.743 where: short stacking energy: -131.590 Base-Backbone interact. energy: -1.105 local terms energy: -190.237011 where: bonds (distance) C4'-P energy: -52.391 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -55.059 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -11.538 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 55 Temperature: 1.221429 Total energy: -313.967834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.967834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.967834 (E_RNA) where: Base-Base interactions energy: -118.799 where: short stacking energy: -107.206 Base-Backbone interact. energy: 0.204 local terms energy: -195.371973 where: bonds (distance) C4'-P energy: -50.375 bonds (distance) P-C4' energy: -55.578 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -10.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.285714 Total energy: -265.439874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.439874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.439874 (E_RNA) where: Base-Base interactions energy: -114.423 where: short stacking energy: -100.083 Base-Backbone interact. energy: -0.843 local terms energy: -150.173660 where: bonds (distance) C4'-P energy: -43.498 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -7.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -226.967399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.967399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.967399 (E_RNA) where: Base-Base interactions energy: -85.969 where: short stacking energy: -61.373 Base-Backbone interact. energy: -1.038 local terms energy: -139.960668 where: bonds (distance) C4'-P energy: -55.101 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: 18.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -783.130437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.130437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.130437 (E_RNA) where: Base-Base interactions energy: -508.326 where: short stacking energy: -263.541 Base-Backbone interact. energy: -1.059 local terms energy: -273.745937 where: bonds (distance) C4'-P energy: -49.513 bonds (distance) P-C4' energy: -52.882 flat angles C4'-P-C4' energy: -63.653 flat angles P-C4'-P energy: -41.429 tors. eta vs tors. theta energy: -66.268 Dist. restrs. and SS energy: 0.000 (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: -716.112336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.112336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.112336 (E_RNA) where: Base-Base interactions energy: -440.882 where: short stacking energy: -227.980 Base-Backbone interact. energy: -1.187 local terms energy: -274.044060 where: bonds (distance) C4'-P energy: -52.923 bonds (distance) P-C4' energy: -65.408 flat angles C4'-P-C4' energy: -61.797 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -56.635 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: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.028571 Total energy: -610.120784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.120784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.120784 (E_RNA) where: Base-Base interactions energy: -378.402 where: short stacking energy: -198.268 Base-Backbone interact. energy: -1.879 local terms energy: -229.839377 where: bonds (distance) C4'-P energy: -41.527 bonds (distance) P-C4' energy: -49.625 flat angles C4'-P-C4' energy: -56.868 flat angles P-C4'-P energy: -45.260 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.092857 Total energy: -568.504685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.504685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.504685 (E_RNA) where: Base-Base interactions energy: -331.639 where: short stacking energy: -183.516 Base-Backbone interact. energy: 1.580 local terms energy: -238.669191 where: bonds (distance) C4'-P energy: -49.731 bonds (distance) P-C4' energy: -54.698 flat angles C4'-P-C4' energy: -48.124 flat angles P-C4'-P energy: -42.457 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.157143 Total energy: -409.186043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.186043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.186043 (E_RNA) where: Base-Base interactions energy: -225.885 where: short stacking energy: -136.995 Base-Backbone interact. energy: 1.032 local terms energy: -184.332611 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -57.358 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -10.487 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 56 Temperature: 1.221429 Total energy: -298.250515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.250515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.250515 (E_RNA) where: Base-Base interactions energy: -119.656 where: short stacking energy: -82.403 Base-Backbone interact. energy: -1.322 local terms energy: -177.272074 where: bonds (distance) C4'-P energy: -56.724 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -3.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.285714 Total energy: -237.252122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.252122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.252122 (E_RNA) where: Base-Base interactions energy: -93.355 where: short stacking energy: -90.969 Base-Backbone interact. energy: -1.171 local terms energy: -142.726050 where: bonds (distance) C4'-P energy: -52.953 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -37.605 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: 11.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -231.623324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.623324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.623324 (E_RNA) where: Base-Base interactions energy: -73.825 where: short stacking energy: -70.929 Base-Backbone interact. energy: -0.343 local terms energy: -157.618359 where: bonds (distance) C4'-P energy: -53.134 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -0.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -791.691866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.691866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.691866 (E_RNA) where: Base-Base interactions energy: -519.895 where: short stacking energy: -269.109 Base-Backbone interact. energy: 1.738 local terms energy: -273.534593 where: bonds (distance) C4'-P energy: -51.337 bonds (distance) P-C4' energy: -60.125 flat angles C4'-P-C4' energy: -57.893 flat angles P-C4'-P energy: -41.325 tors. eta vs tors. theta energy: -62.855 Dist. restrs. and SS energy: 0.000 (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: 57 Temperature: 0.964286 Total energy: -731.237282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.237282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.237282 (E_RNA) where: Base-Base interactions energy: -447.439 where: short stacking energy: -233.483 Base-Backbone interact. energy: 0.459 local terms energy: -284.319035 where: bonds (distance) C4'-P energy: -58.817 bonds (distance) P-C4' energy: -59.713 flat angles C4'-P-C4' energy: -59.604 flat angles P-C4'-P energy: -43.572 tors. eta vs tors. theta energy: -62.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.028571 Total energy: -620.725399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.725399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.725399 (E_RNA) where: Base-Base interactions energy: -382.252 where: short stacking energy: -189.018 Base-Backbone interact. energy: -3.134 local terms energy: -235.338691 where: bonds (distance) C4'-P energy: -53.659 bonds (distance) P-C4' energy: -52.773 flat angles C4'-P-C4' energy: -58.572 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.092857 Total energy: -535.466884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.466884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.466884 (E_RNA) where: Base-Base interactions energy: -321.918 where: short stacking energy: -157.419 Base-Backbone interact. energy: 1.381 local terms energy: -214.929931 where: bonds (distance) C4'-P energy: -63.528 bonds (distance) P-C4' energy: -51.856 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -25.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.157143 Total energy: -434.028215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.028215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.028215 (E_RNA) where: Base-Base interactions energy: -230.143 where: short stacking energy: -140.233 Base-Backbone interact. energy: 0.911 local terms energy: -204.796369 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -57.960 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -37.777 tors. eta vs tors. theta energy: -18.319 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 57 Temperature: 1.221429 Total energy: -287.417450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.417450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.417450 (E_RNA) where: Base-Base interactions energy: -127.698 where: short stacking energy: -104.991 Base-Backbone interact. energy: -0.670 local terms energy: -159.050019 where: bonds (distance) C4'-P energy: -50.692 bonds (distance) P-C4' energy: -50.215 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -2.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.285714 Total energy: -269.187895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.187895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.187895 (E_RNA) where: Base-Base interactions energy: -107.680 where: short stacking energy: -101.268 Base-Backbone interact. energy: 1.239 local terms energy: -162.747292 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -45.798 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -8.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -240.614947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.614947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.614947 (E_RNA) where: Base-Base interactions energy: -86.256 where: short stacking energy: -75.281 Base-Backbone interact. energy: 1.969 local terms energy: -156.328119 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: 2.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -802.324571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.324571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.324571 (E_RNA) where: Base-Base interactions energy: -526.484 where: short stacking energy: -267.042 Base-Backbone interact. energy: -0.659 local terms energy: -275.181749 where: bonds (distance) C4'-P energy: -50.558 bonds (distance) P-C4' energy: -57.022 flat angles C4'-P-C4' energy: -64.671 flat angles P-C4'-P energy: -42.168 tors. eta vs tors. theta energy: -60.763 Dist. restrs. and SS energy: 0.000 (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: 58 Temperature: 0.964286 Total energy: -728.892383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.892383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.892383 (E_RNA) where: Base-Base interactions energy: -451.301 where: short stacking energy: -229.250 Base-Backbone interact. energy: -0.582 local terms energy: -277.009006 where: bonds (distance) C4'-P energy: -57.782 bonds (distance) P-C4' energy: -59.318 flat angles C4'-P-C4' energy: -61.670 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -60.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.028571 Total energy: -649.006840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.006840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.006840 (E_RNA) where: Base-Base interactions energy: -411.952 where: short stacking energy: -201.208 Base-Backbone interact. energy: -0.372 local terms energy: -236.682911 where: bonds (distance) C4'-P energy: -48.647 bonds (distance) P-C4' energy: -63.343 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -40.989 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: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.092857 Total energy: -535.295165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.295165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.295165 (E_RNA) where: Base-Base interactions energy: -317.240 where: short stacking energy: -167.637 Base-Backbone interact. energy: -0.536 local terms energy: -217.519384 where: bonds (distance) C4'-P energy: -52.085 bonds (distance) P-C4' energy: -52.499 flat angles C4'-P-C4' energy: -53.590 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.157143 Total energy: -451.206375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.206375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.206375 (E_RNA) where: Base-Base interactions energy: -221.596 where: short stacking energy: -134.371 Base-Backbone interact. energy: 0.223 local terms energy: -229.833997 where: bonds (distance) C4'-P energy: -53.329 bonds (distance) P-C4' energy: -63.405 flat angles C4'-P-C4' energy: -56.180 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -29.106 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 58 Temperature: 1.221429 Total energy: -302.986411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.986411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.986411 (E_RNA) where: Base-Base interactions energy: -119.606 where: short stacking energy: -104.079 Base-Backbone interact. energy: 1.260 local terms energy: -184.640664 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -60.401 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -7.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.285714 Total energy: -263.203020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.203020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.203020 (E_RNA) where: Base-Base interactions energy: -113.722 where: short stacking energy: -86.882 Base-Backbone interact. energy: 2.475 local terms energy: -151.955968 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: 1.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -211.011873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.011873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.011873 (E_RNA) where: Base-Base interactions energy: -79.964 where: short stacking energy: -70.064 Base-Backbone interact. energy: 2.971 local terms energy: -134.018682 where: bonds (distance) C4'-P energy: -49.625 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: 19.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -830.614149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.614149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.614149 (E_RNA) where: Base-Base interactions energy: -537.128 where: short stacking energy: -266.579 Base-Backbone interact. energy: -1.728 local terms energy: -291.757889 where: bonds (distance) C4'-P energy: -57.224 bonds (distance) P-C4' energy: -58.636 flat angles C4'-P-C4' energy: -63.257 flat angles P-C4'-P energy: -46.480 tors. eta vs tors. theta energy: -66.161 Dist. restrs. and SS energy: 0.000 (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: 59 Temperature: 0.964286 Total energy: -722.744435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.744435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.744435 (E_RNA) where: Base-Base interactions energy: -448.044 where: short stacking energy: -243.590 Base-Backbone interact. energy: 1.717 local terms energy: -276.418066 where: bonds (distance) C4'-P energy: -59.300 bonds (distance) P-C4' energy: -58.527 flat angles C4'-P-C4' energy: -55.364 flat angles P-C4'-P energy: -42.145 tors. eta vs tors. theta energy: -61.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.028571 Total energy: -627.709437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.709437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.709437 (E_RNA) where: Base-Base interactions energy: -382.308 where: short stacking energy: -189.391 Base-Backbone interact. energy: 0.819 local terms energy: -246.220369 where: bonds (distance) C4'-P energy: -64.255 bonds (distance) P-C4' energy: -54.707 flat angles C4'-P-C4' energy: -50.947 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.092857 Total energy: -533.143769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.143769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.143769 (E_RNA) where: Base-Base interactions energy: -341.332 where: short stacking energy: -186.150 Base-Backbone interact. energy: -1.128 local terms energy: -190.684553 where: bonds (distance) C4'-P energy: -47.954 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -30.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.157143 Total energy: -427.053970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.053970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.053970 (E_RNA) where: Base-Base interactions energy: -223.154 where: short stacking energy: -134.535 Base-Backbone interact. energy: -1.621 local terms energy: -202.278328 where: bonds (distance) C4'-P energy: -52.272 bonds (distance) P-C4' energy: -55.251 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -18.611 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 59 Temperature: 1.221429 Total energy: -279.940954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.940954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.940954 (E_RNA) where: Base-Base interactions energy: -114.454 where: short stacking energy: -95.543 Base-Backbone interact. energy: -0.208 local terms energy: -165.278872 where: bonds (distance) C4'-P energy: -49.047 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -45.204 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: 1.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.285714 Total energy: -264.557600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.557600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.557600 (E_RNA) where: Base-Base interactions energy: -123.461 where: short stacking energy: -106.694 Base-Backbone interact. energy: -1.205 local terms energy: -139.891105 where: bonds (distance) C4'-P energy: -49.397 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: 4.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -220.195177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.195177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.195177 (E_RNA) where: Base-Base interactions energy: -91.630 where: short stacking energy: -58.507 Base-Backbone interact. energy: 3.194 local terms energy: -131.758702 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -48.302 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: 16.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -837.446030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.446030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.446030 (E_RNA) where: Base-Base interactions energy: -550.989 where: short stacking energy: -275.097 Base-Backbone interact. energy: -0.678 local terms energy: -285.778750 where: bonds (distance) C4'-P energy: -58.672 bonds (distance) P-C4' energy: -57.590 flat angles C4'-P-C4' energy: -64.825 flat angles P-C4'-P energy: -39.779 tors. eta vs tors. theta energy: -64.913 Dist. restrs. and SS energy: 0.000 (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: 60 Temperature: 0.964286 Total energy: -751.553920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.553920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.553920 (E_RNA) where: Base-Base interactions energy: -460.467 where: short stacking energy: -244.776 Base-Backbone interact. energy: -0.972 local terms energy: -290.115258 where: bonds (distance) C4'-P energy: -52.443 bonds (distance) P-C4' energy: -62.166 flat angles C4'-P-C4' energy: -63.393 flat angles P-C4'-P energy: -44.191 tors. eta vs tors. theta energy: -67.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.028571 Total energy: -580.188515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.188515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.188515 (E_RNA) where: Base-Base interactions energy: -359.032 where: short stacking energy: -203.929 Base-Backbone interact. energy: -0.864 local terms energy: -220.292614 where: bonds (distance) C4'-P energy: -59.115 bonds (distance) P-C4' energy: -47.360 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.092857 Total energy: -639.708874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.708874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.708874 (E_RNA) where: Base-Base interactions energy: -412.843 where: short stacking energy: -205.997 Base-Backbone interact. energy: 0.500 local terms energy: -227.365389 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -53.522 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -45.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.157143 Total energy: -433.139619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.139619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.139619 (E_RNA) where: Base-Base interactions energy: -221.451 where: short stacking energy: -131.579 Base-Backbone interact. energy: 3.160 local terms energy: -214.848529 where: bonds (distance) C4'-P energy: -56.839 bonds (distance) P-C4' energy: -60.148 flat angles C4'-P-C4' energy: -41.128 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -20.992 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 60 Temperature: 1.221429 Total energy: -252.386346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.386346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.386346 (E_RNA) where: Base-Base interactions energy: -84.279 where: short stacking energy: -73.752 Base-Backbone interact. energy: -1.445 local terms energy: -166.662714 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -66.476 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: 9.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.285714 Total energy: -243.398774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.398774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.398774 (E_RNA) where: Base-Base interactions energy: -86.574 where: short stacking energy: -70.823 Base-Backbone interact. energy: 0.228 local terms energy: -157.052207 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -43.665 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -1.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -239.052834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.052834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.052834 (E_RNA) where: Base-Base interactions energy: -79.023 where: short stacking energy: -71.847 Base-Backbone interact. energy: -0.558 local terms energy: -159.471128 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -49.006 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: 10.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -829.100577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.100577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.100577 (E_RNA) where: Base-Base interactions energy: -549.934 where: short stacking energy: -278.776 Base-Backbone interact. energy: -0.464 local terms energy: -278.701851 where: bonds (distance) C4'-P energy: -53.423 bonds (distance) P-C4' energy: -60.911 flat angles C4'-P-C4' energy: -59.860 flat angles P-C4'-P energy: -39.719 tors. eta vs tors. theta energy: -64.789 Dist. restrs. and SS energy: 0.000 (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: 61 Temperature: 0.964286 Total energy: -731.990173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.990173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.990173 (E_RNA) where: Base-Base interactions energy: -460.763 where: short stacking energy: -253.165 Base-Backbone interact. energy: -1.989 local terms energy: -269.238230 where: bonds (distance) C4'-P energy: -61.212 bonds (distance) P-C4' energy: -55.318 flat angles C4'-P-C4' energy: -56.351 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -69.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.028571 Total energy: -580.154672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.154672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.154672 (E_RNA) where: Base-Base interactions energy: -357.331 where: short stacking energy: -180.920 Base-Backbone interact. energy: -0.641 local terms energy: -222.182614 where: bonds (distance) C4'-P energy: -59.723 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -59.055 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -30.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.092857 Total energy: -627.816581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.816581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.816581 (E_RNA) where: Base-Base interactions energy: -384.025 where: short stacking energy: -202.008 Base-Backbone interact. energy: -0.405 local terms energy: -243.386040 where: bonds (distance) C4'-P energy: -55.895 bonds (distance) P-C4' energy: -53.089 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.157143 Total energy: -425.604745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.604745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.604745 (E_RNA) where: Base-Base interactions energy: -228.962 where: short stacking energy: -143.053 Base-Backbone interact. energy: 1.465 local terms energy: -198.107755 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -59.553 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -18.451 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 61 Temperature: 1.221429 Total energy: -275.235743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.235743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.235743 (E_RNA) where: Base-Base interactions energy: -106.653 where: short stacking energy: -68.641 Base-Backbone interact. energy: -1.089 local terms energy: -167.493815 where: bonds (distance) C4'-P energy: -61.533 bonds (distance) P-C4' energy: -51.089 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: 14.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.285714 Total energy: -244.690307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.690307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.690307 (E_RNA) where: Base-Base interactions energy: -87.508 where: short stacking energy: -78.221 Base-Backbone interact. energy: 0.642 local terms energy: -157.823498 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -52.278 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: 13.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -206.199527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.199527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.199527 (E_RNA) where: Base-Base interactions energy: -70.654 where: short stacking energy: -48.986 Base-Backbone interact. energy: -1.191 local terms energy: -134.354944 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -41.299 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: 13.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -832.830337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.830337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.830337 (E_RNA) where: Base-Base interactions energy: -531.867 where: short stacking energy: -269.615 Base-Backbone interact. energy: -0.258 local terms energy: -300.705850 where: bonds (distance) C4'-P energy: -58.546 bonds (distance) P-C4' energy: -58.284 flat angles C4'-P-C4' energy: -68.151 flat angles P-C4'-P energy: -43.377 tors. eta vs tors. theta energy: -72.348 Dist. restrs. and SS energy: 0.000 (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: 62 Temperature: 0.964286 Total energy: -739.258280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.258280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.258280 (E_RNA) where: Base-Base interactions energy: -456.568 where: short stacking energy: -227.981 Base-Backbone interact. energy: -2.260 local terms energy: -280.430084 where: bonds (distance) C4'-P energy: -57.596 bonds (distance) P-C4' energy: -64.413 flat angles C4'-P-C4' energy: -56.379 flat angles P-C4'-P energy: -42.996 tors. eta vs tors. theta energy: -59.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.028571 Total energy: -645.059270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.059270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.059270 (E_RNA) where: Base-Base interactions energy: -426.705 where: short stacking energy: -219.050 Base-Backbone interact. energy: -1.867 local terms energy: -216.487711 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -54.421 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.092857 Total energy: -573.886091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.886091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.886091 (E_RNA) where: Base-Base interactions energy: -344.365 where: short stacking energy: -179.431 Base-Backbone interact. energy: -1.108 local terms energy: -228.413661 where: bonds (distance) C4'-P energy: -52.926 bonds (distance) P-C4' energy: -56.487 flat angles C4'-P-C4' energy: -46.105 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.157143 Total energy: -427.498461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.498461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.498461 (E_RNA) where: Base-Base interactions energy: -215.043 where: short stacking energy: -113.369 Base-Backbone interact. energy: 2.445 local terms energy: -214.900660 where: bonds (distance) C4'-P energy: -52.338 bonds (distance) P-C4' energy: -55.041 flat angles C4'-P-C4' energy: -52.760 flat angles P-C4'-P energy: -41.993 tors. eta vs tors. theta energy: -12.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.221429 Total energy: -276.381707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.381707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.381707 (E_RNA) where: Base-Base interactions energy: -122.220 where: short stacking energy: -81.092 Base-Backbone interact. energy: 1.107 local terms energy: -155.268080 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -56.448 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: 23.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.285714 Total energy: -290.137413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.137413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.137413 (E_RNA) where: Base-Base interactions energy: -108.309 where: short stacking energy: -96.729 Base-Backbone interact. energy: 1.344 local terms energy: -183.171929 where: bonds (distance) C4'-P energy: -50.567 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -245.276036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.276036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.276036 (E_RNA) where: Base-Base interactions energy: -86.374 where: short stacking energy: -83.992 Base-Backbone interact. energy: -0.244 local terms energy: -158.657225 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -40.105 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -0.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -828.374602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.374602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.374602 (E_RNA) where: Base-Base interactions energy: -545.722 where: short stacking energy: -282.039 Base-Backbone interact. energy: -0.573 local terms energy: -282.079121 where: bonds (distance) C4'-P energy: -58.468 bonds (distance) P-C4' energy: -59.391 flat angles C4'-P-C4' energy: -56.895 flat angles P-C4'-P energy: -42.601 tors. eta vs tors. theta energy: -64.724 Dist. restrs. and SS energy: 0.000 (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: -723.371578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.371578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.371578 (E_RNA) where: Base-Base interactions energy: -449.694 where: short stacking energy: -217.376 Base-Backbone interact. energy: -2.003 local terms energy: -271.674661 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -64.271 flat angles C4'-P-C4' energy: -61.393 flat angles P-C4'-P energy: -36.574 tors. eta vs tors. theta energy: -65.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.028571 Total energy: -662.099092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.099092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.099092 (E_RNA) where: Base-Base interactions energy: -433.669 where: short stacking energy: -198.894 Base-Backbone interact. energy: -1.312 local terms energy: -227.118748 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -56.346 flat angles P-C4'-P energy: -42.744 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.092857 Total energy: -551.627983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.627983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.627983 (E_RNA) where: Base-Base interactions energy: -334.644 where: short stacking energy: -171.201 Base-Backbone interact. energy: -0.611 local terms energy: -216.373621 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -52.995 flat angles C4'-P-C4' energy: -53.487 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.157143 Total energy: -447.451825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.451825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.451825 (E_RNA) where: Base-Base interactions energy: -252.451 where: short stacking energy: -149.751 Base-Backbone interact. energy: -1.405 local terms energy: -193.595770 where: bonds (distance) C4'-P energy: -54.390 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -20.099 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 63 Temperature: 1.221429 Total energy: -277.158050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.158050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.158050 (E_RNA) where: Base-Base interactions energy: -119.966 where: short stacking energy: -96.535 Base-Backbone interact. energy: -0.200 local terms energy: -156.992296 where: bonds (distance) C4'-P energy: -52.413 bonds (distance) P-C4' energy: -52.847 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: 6.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.285714 Total energy: -255.726127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.726127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.726127 (E_RNA) where: Base-Base interactions energy: -89.599 where: short stacking energy: -80.250 Base-Backbone interact. energy: 0.841 local terms energy: -166.967838 where: bonds (distance) C4'-P energy: -54.447 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -4.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -237.530183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.530183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.530183 (E_RNA) where: Base-Base interactions energy: -94.436 where: short stacking energy: -90.556 Base-Backbone interact. energy: 1.895 local terms energy: -144.988683 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -45.876 flat angles C4'-P-C4' energy: -41.421 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -1.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -850.260405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.260405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.260405 (E_RNA) where: Base-Base interactions energy: -555.455 where: short stacking energy: -278.540 Base-Backbone interact. energy: -0.859 local terms energy: -293.946558 where: bonds (distance) C4'-P energy: -56.786 bonds (distance) P-C4' energy: -62.417 flat angles C4'-P-C4' energy: -68.667 flat angles P-C4'-P energy: -43.925 tors. eta vs tors. theta energy: -62.152 Dist. restrs. and SS energy: 0.000 (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: -764.721042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.721042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.721042 (E_RNA) where: Base-Base interactions energy: -484.136 where: short stacking energy: -251.268 Base-Backbone interact. energy: 0.256 local terms energy: -280.840745 where: bonds (distance) C4'-P energy: -52.074 bonds (distance) P-C4' energy: -58.596 flat angles C4'-P-C4' energy: -58.802 flat angles P-C4'-P energy: -47.561 tors. eta vs tors. theta energy: -63.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.028571 Total energy: -648.067756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.067756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.067756 (E_RNA) where: Base-Base interactions energy: -425.284 where: short stacking energy: -199.643 Base-Backbone interact. energy: -2.175 local terms energy: -220.608199 where: bonds (distance) C4'-P energy: -51.504 bonds (distance) P-C4' energy: -59.831 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -32.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.092857 Total energy: -584.697959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.697959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.697959 (E_RNA) where: Base-Base interactions energy: -343.584 where: short stacking energy: -175.820 Base-Backbone interact. energy: -0.357 local terms energy: -240.756326 where: bonds (distance) C4'-P energy: -57.946 bonds (distance) P-C4' energy: -54.821 flat angles C4'-P-C4' energy: -47.569 flat angles P-C4'-P energy: -38.701 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.157143 Total energy: -417.654273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.654273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.654273 (E_RNA) where: Base-Base interactions energy: -213.351 where: short stacking energy: -120.809 Base-Backbone interact. energy: 2.163 local terms energy: -206.466320 where: bonds (distance) C4'-P energy: -48.218 bonds (distance) P-C4' energy: -57.776 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -23.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.221429 Total energy: -314.435044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.435044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.435044 (E_RNA) where: Base-Base interactions energy: -134.378 where: short stacking energy: -113.336 Base-Backbone interact. energy: 1.675 local terms energy: -181.732338 where: bonds (distance) C4'-P energy: -50.593 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -48.021 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -6.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.285714 Total energy: -254.183444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.183444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.183444 (E_RNA) where: Base-Base interactions energy: -100.248 where: short stacking energy: -80.590 Base-Backbone interact. energy: -1.628 local terms energy: -152.306851 where: bonds (distance) C4'-P energy: -49.397 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: 15.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -216.141533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.141533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.141533 (E_RNA) where: Base-Base interactions energy: -70.299 where: short stacking energy: -49.543 Base-Backbone interact. energy: 0.060 local terms energy: -145.903239 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -39.524 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: 14.882 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: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -837.023669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.023669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.023669 (E_RNA) where: Base-Base interactions energy: -544.177 where: short stacking energy: -271.547 Base-Backbone interact. energy: -1.657 local terms energy: -291.189939 where: bonds (distance) C4'-P energy: -56.610 bonds (distance) P-C4' energy: -56.975 flat angles C4'-P-C4' energy: -66.520 flat angles P-C4'-P energy: -47.978 tors. eta vs tors. theta energy: -63.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.964286 Total energy: -779.916691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.916691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.916691 (E_RNA) where: Base-Base interactions energy: -506.649 where: short stacking energy: -267.464 Base-Backbone interact. energy: 2.173 local terms energy: -275.441083 where: bonds (distance) C4'-P energy: -59.272 bonds (distance) P-C4' energy: -58.816 flat angles C4'-P-C4' energy: -53.563 flat angles P-C4'-P energy: -40.205 tors. eta vs tors. theta energy: -63.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.028571 Total energy: -620.458967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.458967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.458967 (E_RNA) where: Base-Base interactions energy: -389.789 where: short stacking energy: -172.230 Base-Backbone interact. energy: -0.833 local terms energy: -229.836878 where: bonds (distance) C4'-P energy: -59.699 bonds (distance) P-C4' energy: -52.706 flat angles C4'-P-C4' energy: -49.181 flat angles P-C4'-P energy: -37.835 tors. eta vs tors. theta energy: -30.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.092857 Total energy: -577.348789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.348789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.348789 (E_RNA) where: Base-Base interactions energy: -312.548 where: short stacking energy: -177.434 Base-Backbone interact. energy: -1.336 local terms energy: -263.464828 where: bonds (distance) C4'-P energy: -59.857 bonds (distance) P-C4' energy: -61.291 flat angles C4'-P-C4' energy: -60.528 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -52.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.157143 Total energy: -401.691213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.691213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.691213 (E_RNA) where: Base-Base interactions energy: -207.176 where: short stacking energy: -123.869 Base-Backbone interact. energy: 1.192 local terms energy: -195.707122 where: bonds (distance) C4'-P energy: -62.223 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -35.428 tors. eta vs tors. theta energy: -13.188 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 65 Temperature: 1.221429 Total energy: -341.910854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.910854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.910854 (E_RNA) where: Base-Base interactions energy: -157.370 where: short stacking energy: -96.866 Base-Backbone interact. energy: -0.698 local terms energy: -183.842969 where: bonds (distance) C4'-P energy: -53.951 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -9.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.285714 Total energy: -232.672253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.672253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.672253 (E_RNA) where: Base-Base interactions energy: -82.065 where: short stacking energy: -72.448 Base-Backbone interact. energy: -0.990 local terms energy: -149.618064 where: bonds (distance) C4'-P energy: -52.411 bonds (distance) P-C4' energy: -48.355 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: 11.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -216.281446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.281446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.281446 (E_RNA) where: Base-Base interactions energy: -90.331 where: short stacking energy: -61.273 Base-Backbone interact. energy: 6.101 local terms energy: -132.051761 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: 10.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -843.156707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.156707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.156707 (E_RNA) where: Base-Base interactions energy: -570.944 where: short stacking energy: -281.092 Base-Backbone interact. energy: 0.013 local terms energy: -272.225932 where: bonds (distance) C4'-P energy: -51.771 bonds (distance) P-C4' energy: -52.063 flat angles C4'-P-C4' energy: -66.616 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -66.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.964286 Total energy: -774.238186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.238186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.238186 (E_RNA) where: Base-Base interactions energy: -490.127 where: short stacking energy: -251.106 Base-Backbone interact. energy: -0.378 local terms energy: -283.732938 where: bonds (distance) C4'-P energy: -62.487 bonds (distance) P-C4' energy: -50.741 flat angles C4'-P-C4' energy: -59.719 flat angles P-C4'-P energy: -40.132 tors. eta vs tors. theta energy: -70.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.028571 Total energy: -642.753292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.753292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.753292 (E_RNA) where: Base-Base interactions energy: -406.871 where: short stacking energy: -174.236 Base-Backbone interact. energy: -1.858 local terms energy: -234.024992 where: bonds (distance) C4'-P energy: -53.261 bonds (distance) P-C4' energy: -51.537 flat angles C4'-P-C4' energy: -56.882 flat angles P-C4'-P energy: -38.248 tors. eta vs tors. theta energy: -34.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.092857 Total energy: -541.258947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.258947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.258947 (E_RNA) where: Base-Base interactions energy: -311.151 where: short stacking energy: -169.390 Base-Backbone interact. energy: -0.706 local terms energy: -229.401143 where: bonds (distance) C4'-P energy: -55.695 bonds (distance) P-C4' energy: -60.929 flat angles C4'-P-C4' energy: -56.559 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -31.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.157143 Total energy: -413.698541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.698541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.698541 (E_RNA) where: Base-Base interactions energy: -202.415 where: short stacking energy: -130.232 Base-Backbone interact. energy: -1.944 local terms energy: -209.339936 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -53.839 flat angles C4'-P-C4' energy: -53.426 flat angles P-C4'-P energy: -38.467 tors. eta vs tors. theta energy: -16.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.221429 Total energy: -337.077989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.077989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.077989 (E_RNA) where: Base-Base interactions energy: -155.946 where: short stacking energy: -92.265 Base-Backbone interact. energy: -1.526 local terms energy: -179.606238 where: bonds (distance) C4'-P energy: -59.796 bonds (distance) P-C4' energy: -57.977 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: 3.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.285714 Total energy: -234.696767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.696767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.696767 (E_RNA) where: Base-Base interactions energy: -83.380 where: short stacking energy: -72.027 Base-Backbone interact. energy: -0.598 local terms energy: -150.719636 where: bonds (distance) C4'-P energy: -47.537 bonds (distance) P-C4' energy: -53.514 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: 7.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -213.212606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.212606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.212606 (E_RNA) where: Base-Base interactions energy: -81.123 where: short stacking energy: -54.470 Base-Backbone interact. energy: -2.029 local terms energy: -130.060803 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -56.081 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: 16.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -844.424358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.424358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.424358 (E_RNA) where: Base-Base interactions energy: -567.271 where: short stacking energy: -284.985 Base-Backbone interact. energy: -0.678 local terms energy: -276.474885 where: bonds (distance) C4'-P energy: -52.040 bonds (distance) P-C4' energy: -61.536 flat angles C4'-P-C4' energy: -56.165 flat angles P-C4'-P energy: -39.011 tors. eta vs tors. theta energy: -67.723 Dist. restrs. and SS energy: 0.000 (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: 67 Temperature: 0.964286 Total energy: -773.560117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.560117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.560117 (E_RNA) where: Base-Base interactions energy: -506.832 where: short stacking energy: -256.083 Base-Backbone interact. energy: -1.183 local terms energy: -265.544822 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -55.793 flat angles C4'-P-C4' energy: -56.794 flat angles P-C4'-P energy: -39.104 tors. eta vs tors. theta energy: -69.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.028571 Total energy: -693.953635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.953635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.953635 (E_RNA) where: Base-Base interactions energy: -449.760 where: short stacking energy: -209.032 Base-Backbone interact. energy: -1.426 local terms energy: -242.767772 where: bonds (distance) C4'-P energy: -53.317 bonds (distance) P-C4' energy: -50.615 flat angles C4'-P-C4' energy: -50.512 flat angles P-C4'-P energy: -45.466 tors. eta vs tors. theta energy: -42.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.092857 Total energy: -559.611451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.611451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.611451 (E_RNA) where: Base-Base interactions energy: -342.255 where: short stacking energy: -174.407 Base-Backbone interact. energy: -1.495 local terms energy: -215.861170 where: bonds (distance) C4'-P energy: -54.594 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -50.829 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -32.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.157143 Total energy: -447.615737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.615737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.615737 (E_RNA) where: Base-Base interactions energy: -262.017 where: short stacking energy: -143.191 Base-Backbone interact. energy: 0.691 local terms energy: -186.290047 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -56.885 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -18.359 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 67 Temperature: 1.221429 Total energy: -356.985114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.985114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.985114 (E_RNA) where: Base-Base interactions energy: -163.671 where: short stacking energy: -102.931 Base-Backbone interact. energy: -0.645 local terms energy: -192.669772 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -60.626 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -1.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.285714 Total energy: -261.124585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.124585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.124585 (E_RNA) where: Base-Base interactions energy: -87.281 where: short stacking energy: -69.669 Base-Backbone interact. energy: -0.044 local terms energy: -173.799384 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -49.890 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: 3.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -231.565459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.565459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.565459 (E_RNA) where: Base-Base interactions energy: -90.595 where: short stacking energy: -79.391 Base-Backbone interact. energy: 1.419 local terms energy: -142.389889 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -44.041 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: 17.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -843.769690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.769690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.769690 (E_RNA) where: Base-Base interactions energy: -555.198 where: short stacking energy: -279.695 Base-Backbone interact. energy: -1.230 local terms energy: -287.341780 where: bonds (distance) C4'-P energy: -53.379 bonds (distance) P-C4' energy: -59.227 flat angles C4'-P-C4' energy: -63.990 flat angles P-C4'-P energy: -41.456 tors. eta vs tors. theta energy: -69.290 Dist. restrs. and SS energy: 0.000 (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: 68 Temperature: 0.964286 Total energy: -759.400099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.400099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.400099 (E_RNA) where: Base-Base interactions energy: -492.750 where: short stacking energy: -240.474 Base-Backbone interact. energy: -0.776 local terms energy: -265.873678 where: bonds (distance) C4'-P energy: -53.326 bonds (distance) P-C4' energy: -59.027 flat angles C4'-P-C4' energy: -51.143 flat angles P-C4'-P energy: -41.701 tors. eta vs tors. theta energy: -60.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.028571 Total energy: -723.837767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.837767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.837767 (E_RNA) where: Base-Base interactions energy: -478.532 where: short stacking energy: -232.311 Base-Backbone interact. energy: 1.003 local terms energy: -246.308448 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -55.565 flat angles C4'-P-C4' energy: -58.922 flat angles P-C4'-P energy: -38.184 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.092857 Total energy: -577.996319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.996319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.996319 (E_RNA) where: Base-Base interactions energy: -362.497 where: short stacking energy: -184.554 Base-Backbone interact. energy: 2.377 local terms energy: -217.876241 where: bonds (distance) C4'-P energy: -47.759 bonds (distance) P-C4' energy: -63.631 flat angles C4'-P-C4' energy: -51.620 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.157143 Total energy: -462.538449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.538449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.538449 (E_RNA) where: Base-Base interactions energy: -250.538 where: short stacking energy: -132.206 Base-Backbone interact. energy: -0.980 local terms energy: -211.020500 where: bonds (distance) C4'-P energy: -50.617 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -56.169 flat angles P-C4'-P energy: -40.583 tors. eta vs tors. theta energy: -19.575 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 68 Temperature: 1.221429 Total energy: -338.817162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.817162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.817162 (E_RNA) where: Base-Base interactions energy: -170.293 where: short stacking energy: -117.304 Base-Backbone interact. energy: -0.896 local terms energy: -167.628166 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -48.532 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -6.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.285714 Total energy: -294.882490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.882490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.882490 (E_RNA) where: Base-Base interactions energy: -126.120 where: short stacking energy: -88.483 Base-Backbone interact. energy: 1.056 local terms energy: -169.819342 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -58.789 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: 0.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -232.946088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.946088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.946088 (E_RNA) where: Base-Base interactions energy: -70.365 where: short stacking energy: -57.319 Base-Backbone interact. energy: 1.248 local terms energy: -163.829761 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -53.125 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: 13.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -860.595868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.595868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.595868 (E_RNA) where: Base-Base interactions energy: -575.424 where: short stacking energy: -275.725 Base-Backbone interact. energy: -1.229 local terms energy: -283.942100 where: bonds (distance) C4'-P energy: -53.525 bonds (distance) P-C4' energy: -59.230 flat angles C4'-P-C4' energy: -59.878 flat angles P-C4'-P energy: -43.669 tors. eta vs tors. theta energy: -67.641 Dist. restrs. and SS energy: 0.000 (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: 69 Temperature: 0.964286 Total energy: -805.784115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.784115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.784115 (E_RNA) where: Base-Base interactions energy: -516.821 where: short stacking energy: -269.497 Base-Backbone interact. energy: -0.214 local terms energy: -288.749113 where: bonds (distance) C4'-P energy: -55.045 bonds (distance) P-C4' energy: -47.694 flat angles C4'-P-C4' energy: -65.566 flat angles P-C4'-P energy: -47.100 tors. eta vs tors. theta energy: -73.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.028571 Total energy: -683.079801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.079801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.079801 (E_RNA) where: Base-Base interactions energy: -456.156 where: short stacking energy: -210.962 Base-Backbone interact. energy: -1.283 local terms energy: -225.640704 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -59.607 flat angles C4'-P-C4' energy: -57.831 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.092857 Total energy: -577.902036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.902036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.902036 (E_RNA) where: Base-Base interactions energy: -353.844 where: short stacking energy: -169.983 Base-Backbone interact. energy: -1.072 local terms energy: -222.986731 where: bonds (distance) C4'-P energy: -49.047 bonds (distance) P-C4' energy: -57.940 flat angles C4'-P-C4' energy: -51.180 flat angles P-C4'-P energy: -37.460 tors. eta vs tors. theta energy: -27.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.157143 Total energy: -476.855880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.855880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.855880 (E_RNA) where: Base-Base interactions energy: -290.674 where: short stacking energy: -146.034 Base-Backbone interact. energy: 2.007 local terms energy: -188.189519 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -50.054 flat angles C4'-P-C4' energy: -54.864 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -17.699 Dist. restrs. and SS energy: 0.000 (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: 69 Temperature: 1.221429 Total energy: -262.842663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.842663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.842663 (E_RNA) where: Base-Base interactions energy: -92.857 where: short stacking energy: -74.860 Base-Backbone interact. energy: -0.893 local terms energy: -169.091910 where: bonds (distance) C4'-P energy: -55.430 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -40.965 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -0.599 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: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.285714 Total energy: -314.090143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.090143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.090143 (E_RNA) where: Base-Base interactions energy: -147.049 where: short stacking energy: -96.367 Base-Backbone interact. energy: 0.599 local terms energy: -167.639437 where: bonds (distance) C4'-P energy: -53.060 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: 3.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -220.075006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.075006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.075006 (E_RNA) where: Base-Base interactions energy: -84.721 where: short stacking energy: -79.330 Base-Backbone interact. energy: 0.720 local terms energy: -136.074344 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: 15.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -854.278543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.278543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.278543 (E_RNA) where: Base-Base interactions energy: -562.167 where: short stacking energy: -286.013 Base-Backbone interact. energy: -1.690 local terms energy: -290.421829 where: bonds (distance) C4'-P energy: -55.923 bonds (distance) P-C4' energy: -60.644 flat angles C4'-P-C4' energy: -65.772 flat angles P-C4'-P energy: -37.025 tors. eta vs tors. theta energy: -71.058 Dist. restrs. and SS energy: 0.000 (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: 70 Temperature: 0.964286 Total energy: -782.371762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.371762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.371762 (E_RNA) where: Base-Base interactions energy: -506.362 where: short stacking energy: -248.910 Base-Backbone interact. energy: -1.240 local terms energy: -274.769572 where: bonds (distance) C4'-P energy: -56.229 bonds (distance) P-C4' energy: -61.582 flat angles C4'-P-C4' energy: -50.383 flat angles P-C4'-P energy: -42.387 tors. eta vs tors. theta energy: -64.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.028571 Total energy: -669.749466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.749466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.749466 (E_RNA) where: Base-Base interactions energy: -433.332 where: short stacking energy: -206.237 Base-Backbone interact. energy: -0.799 local terms energy: -235.618084 where: bonds (distance) C4'-P energy: -49.310 bonds (distance) P-C4' energy: -53.158 flat angles C4'-P-C4' energy: -48.872 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.092857 Total energy: -565.530231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.530231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.530231 (E_RNA) where: Base-Base interactions energy: -337.142 where: short stacking energy: -174.338 Base-Backbone interact. energy: -0.377 local terms energy: -228.011161 where: bonds (distance) C4'-P energy: -53.584 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.157143 Total energy: -482.090562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.090562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.090562 (E_RNA) where: Base-Base interactions energy: -292.843 where: short stacking energy: -158.497 Base-Backbone interact. energy: -0.117 local terms energy: -189.130873 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -50.992 flat angles C4'-P-C4' energy: -47.653 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -18.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.221429 Total energy: -280.654080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.654080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.654080 (E_RNA) where: Base-Base interactions energy: -105.103 where: short stacking energy: -101.697 Base-Backbone interact. energy: -0.947 local terms energy: -174.604066 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -55.319 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -7.509 Dist. restrs. and SS energy: 0.000 (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: 70 Temperature: 1.285714 Total energy: -318.334236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.334236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.334236 (E_RNA) where: Base-Base interactions energy: -155.243 where: short stacking energy: -97.972 Base-Backbone interact. energy: -1.844 local terms energy: -161.246838 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -1.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -247.260768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.260768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.260768 (E_RNA) where: Base-Base interactions energy: -70.717 where: short stacking energy: -65.708 Base-Backbone interact. energy: 0.457 local terms energy: -176.999995 where: bonds (distance) C4'-P energy: -50.156 bonds (distance) P-C4' energy: -56.377 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: 2.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -873.774471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.774471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.774471 (E_RNA) where: Base-Base interactions energy: -585.761 where: short stacking energy: -279.069 Base-Backbone interact. energy: -2.686 local terms energy: -285.327331 where: bonds (distance) C4'-P energy: -56.782 bonds (distance) P-C4' energy: -60.544 flat angles C4'-P-C4' energy: -63.085 flat angles P-C4'-P energy: -40.054 tors. eta vs tors. theta energy: -64.863 Dist. restrs. and SS energy: 0.000 (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: 71 Temperature: 0.964286 Total energy: -789.978327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.978327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.978327 (E_RNA) where: Base-Base interactions energy: -502.235 where: short stacking energy: -252.124 Base-Backbone interact. energy: -1.619 local terms energy: -286.124085 where: bonds (distance) C4'-P energy: -57.097 bonds (distance) P-C4' energy: -58.115 flat angles C4'-P-C4' energy: -63.959 flat angles P-C4'-P energy: -42.775 tors. eta vs tors. theta energy: -64.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.028571 Total energy: -702.698008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.698008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.698008 (E_RNA) where: Base-Base interactions energy: -447.621 where: short stacking energy: -227.130 Base-Backbone interact. energy: -0.631 local terms energy: -254.445509 where: bonds (distance) C4'-P energy: -48.546 bonds (distance) P-C4' energy: -61.985 flat angles C4'-P-C4' energy: -57.593 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -57.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.092857 Total energy: -564.415783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.415783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.415783 (E_RNA) where: Base-Base interactions energy: -334.094 where: short stacking energy: -154.627 Base-Backbone interact. energy: -1.202 local terms energy: -229.496232 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -52.995 flat angles C4'-P-C4' energy: -53.192 flat angles P-C4'-P energy: -41.955 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.157143 Total energy: -458.646036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.646036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.646036 (E_RNA) where: Base-Base interactions energy: -251.086 where: short stacking energy: -142.338 Base-Backbone interact. energy: -0.629 local terms energy: -206.930678 where: bonds (distance) C4'-P energy: -54.517 bonds (distance) P-C4' energy: -52.703 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -15.758 Dist. restrs. and SS energy: 0.000 (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: 71 Temperature: 1.221429 Total energy: -319.394526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.394526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.394526 (E_RNA) where: Base-Base interactions energy: -126.285 where: short stacking energy: -110.944 Base-Backbone interact. energy: -0.174 local terms energy: -192.935180 where: bonds (distance) C4'-P energy: -50.582 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -48.193 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -13.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.285714 Total energy: -323.008520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.008520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.008520 (E_RNA) where: Base-Base interactions energy: -155.338 where: short stacking energy: -104.770 Base-Backbone interact. energy: 4.021 local terms energy: -171.691182 where: bonds (distance) C4'-P energy: -50.130 bonds (distance) P-C4' energy: -53.951 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: 0.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -221.490433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.490433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.490433 (E_RNA) where: Base-Base interactions energy: -84.397 where: short stacking energy: -79.097 Base-Backbone interact. energy: 3.029 local terms energy: -140.121488 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -42.637 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: 5.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -879.909668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.909668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.909668 (E_RNA) where: Base-Base interactions energy: -584.202 where: short stacking energy: -268.152 Base-Backbone interact. energy: -0.133 local terms energy: -295.574292 where: bonds (distance) C4'-P energy: -56.861 bonds (distance) P-C4' energy: -53.028 flat angles C4'-P-C4' energy: -69.318 flat angles P-C4'-P energy: -45.926 tors. eta vs tors. theta energy: -70.442 Dist. restrs. and SS energy: 0.000 (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: 72 Temperature: 0.964286 Total energy: -794.638452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.638452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.638452 (E_RNA) where: Base-Base interactions energy: -511.802 where: short stacking energy: -254.432 Base-Backbone interact. energy: -0.894 local terms energy: -281.942515 where: bonds (distance) C4'-P energy: -54.419 bonds (distance) P-C4' energy: -57.958 flat angles C4'-P-C4' energy: -60.850 flat angles P-C4'-P energy: -43.085 tors. eta vs tors. theta energy: -65.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.028571 Total energy: -657.267507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.267507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.267507 (E_RNA) where: Base-Base interactions energy: -413.830 where: short stacking energy: -196.387 Base-Backbone interact. energy: 0.668 local terms energy: -244.105492 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -59.628 flat angles C4'-P-C4' energy: -54.320 flat angles P-C4'-P energy: -40.116 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.092857 Total energy: -584.479211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.479211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.479211 (E_RNA) where: Base-Base interactions energy: -351.424 where: short stacking energy: -193.852 Base-Backbone interact. energy: -1.149 local terms energy: -231.905616 where: bonds (distance) C4'-P energy: -60.498 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -56.300 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -36.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.157143 Total energy: -484.507939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.507939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.507939 (E_RNA) where: Base-Base interactions energy: -280.433 where: short stacking energy: -153.245 Base-Backbone interact. energy: 3.478 local terms energy: -207.553091 where: bonds (distance) C4'-P energy: -54.658 bonds (distance) P-C4' energy: -53.095 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -20.642 Dist. restrs. and SS energy: 0.000 (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: 72 Temperature: 1.221429 Total energy: -322.756077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.756077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.756077 (E_RNA) where: Base-Base interactions energy: -128.937 where: short stacking energy: -109.999 Base-Backbone interact. energy: -0.266 local terms energy: -193.552620 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -58.566 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -12.617 Dist. restrs. and SS energy: 0.000 (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: 72 Temperature: 1.285714 Total energy: -322.421646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.421646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.421646 (E_RNA) where: Base-Base interactions energy: -139.151 where: short stacking energy: -98.619 Base-Backbone interact. energy: 1.613 local terms energy: -184.883184 where: bonds (distance) C4'-P energy: -48.925 bonds (distance) P-C4' energy: -60.634 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -33.853 tors. eta vs tors. theta energy: -3.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -217.739839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.739839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.739839 (E_RNA) where: Base-Base interactions energy: -83.874 where: short stacking energy: -82.373 Base-Backbone interact. energy: 3.157 local terms energy: -137.022397 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -47.233 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: 8.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -895.926619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.926619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.926619 (E_RNA) where: Base-Base interactions energy: -595.385 where: short stacking energy: -280.963 Base-Backbone interact. energy: -3.519 local terms energy: -297.022450 where: bonds (distance) C4'-P energy: -61.660 bonds (distance) P-C4' energy: -60.502 flat angles C4'-P-C4' energy: -56.823 flat angles P-C4'-P energy: -48.714 tors. eta vs tors. theta energy: -69.323 Dist. restrs. and SS energy: 0.000 (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: 73 Temperature: 0.964286 Total energy: -787.179036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.179036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.179036 (E_RNA) where: Base-Base interactions energy: -502.239 where: short stacking energy: -247.979 Base-Backbone interact. energy: -1.554 local terms energy: -283.385399 where: bonds (distance) C4'-P energy: -62.705 bonds (distance) P-C4' energy: -55.342 flat angles C4'-P-C4' energy: -61.032 flat angles P-C4'-P energy: -41.732 tors. eta vs tors. theta energy: -62.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.028571 Total energy: -715.115839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.115839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.115839 (E_RNA) where: Base-Base interactions energy: -453.711 where: short stacking energy: -241.436 Base-Backbone interact. energy: -0.998 local terms energy: -260.406439 where: bonds (distance) C4'-P energy: -50.175 bonds (distance) P-C4' energy: -61.893 flat angles C4'-P-C4' energy: -58.720 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -55.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.092857 Total energy: -575.136484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.136484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.136484 (E_RNA) where: Base-Base interactions energy: -348.914 where: short stacking energy: -180.423 Base-Backbone interact. energy: 2.555 local terms energy: -228.777085 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -54.023 flat angles P-C4'-P energy: -44.900 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.157143 Total energy: -420.608573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.608573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.608573 (E_RNA) where: Base-Base interactions energy: -228.837 where: short stacking energy: -132.495 Base-Backbone interact. energy: -0.784 local terms energy: -190.988411 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -55.243 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -14.835 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 73 Temperature: 1.221429 Total energy: -356.130980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.130980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.130980 (E_RNA) where: Base-Base interactions energy: -186.989 where: short stacking energy: -121.646 Base-Backbone interact. energy: -0.521 local terms energy: -168.810705 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -47.895 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -9.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.285714 Total energy: -222.453443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.453443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.453443 (E_RNA) where: Base-Base interactions energy: -76.629 where: short stacking energy: -69.719 Base-Backbone interact. energy: -1.235 local terms energy: -144.589235 where: bonds (distance) C4'-P energy: -55.472 bonds (distance) P-C4' energy: -51.000 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: 6.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -217.356647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.356647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.356647 (E_RNA) where: Base-Base interactions energy: -60.591 where: short stacking energy: -58.054 Base-Backbone interact. energy: 0.815 local terms energy: -157.580705 where: bonds (distance) C4'-P energy: -61.092 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -51.084 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: 18.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -858.590552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.590552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.590552 (E_RNA) where: Base-Base interactions energy: -573.763 where: short stacking energy: -277.541 Base-Backbone interact. energy: -0.503 local terms energy: -284.325379 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -67.576 flat angles C4'-P-C4' energy: -58.445 flat angles P-C4'-P energy: -45.393 tors. eta vs tors. theta energy: -70.812 Dist. restrs. and SS energy: 0.000 (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: 74 Temperature: 0.964286 Total energy: -803.570767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.570767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.570767 (E_RNA) where: Base-Base interactions energy: -520.067 where: short stacking energy: -239.753 Base-Backbone interact. energy: -1.382 local terms energy: -282.141843 where: bonds (distance) C4'-P energy: -56.173 bonds (distance) P-C4' energy: -60.761 flat angles C4'-P-C4' energy: -60.123 flat angles P-C4'-P energy: -47.831 tors. eta vs tors. theta energy: -57.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.028571 Total energy: -702.186642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.186642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.186642 (E_RNA) where: Base-Base interactions energy: -448.152 where: short stacking energy: -231.675 Base-Backbone interact. energy: -0.734 local terms energy: -253.299977 where: bonds (distance) C4'-P energy: -54.947 bonds (distance) P-C4' energy: -57.886 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -58.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.092857 Total energy: -564.393724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.393724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.393724 (E_RNA) where: Base-Base interactions energy: -344.730 where: short stacking energy: -173.788 Base-Backbone interact. energy: 2.465 local terms energy: -222.129290 where: bonds (distance) C4'-P energy: -50.211 bonds (distance) P-C4' energy: -59.783 flat angles C4'-P-C4' energy: -54.924 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -29.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.157143 Total energy: -405.060005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.060005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.060005 (E_RNA) where: Base-Base interactions energy: -223.216 where: short stacking energy: -132.837 Base-Backbone interact. energy: -0.345 local terms energy: -181.499333 where: bonds (distance) C4'-P energy: -52.691 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -10.807 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 74 Temperature: 1.221429 Total energy: -362.360346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.360346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.360346 (E_RNA) where: Base-Base interactions energy: -172.950 where: short stacking energy: -104.391 Base-Backbone interact. energy: 0.066 local terms energy: -189.476413 where: bonds (distance) C4'-P energy: -54.684 bonds (distance) P-C4' energy: -60.462 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -3.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.285714 Total energy: -256.072323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.072323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.072323 (E_RNA) where: Base-Base interactions energy: -84.180 where: short stacking energy: -72.099 Base-Backbone interact. energy: -0.564 local terms energy: -171.327753 where: bonds (distance) C4'-P energy: -50.077 bonds (distance) P-C4' energy: -54.346 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -0.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -223.744610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.744610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.744610 (E_RNA) where: Base-Base interactions energy: -76.937 where: short stacking energy: -72.141 Base-Backbone interact. energy: 4.612 local terms energy: -153.065750 where: bonds (distance) C4'-P energy: -44.315 bonds (distance) P-C4' energy: -55.711 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: 9.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.646 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -881.781666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.781666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.781666 (E_RNA) where: Base-Base interactions energy: -595.847 where: short stacking energy: -289.000 Base-Backbone interact. energy: -0.486 local terms energy: -285.448478 where: bonds (distance) C4'-P energy: -56.076 bonds (distance) P-C4' energy: -54.663 flat angles C4'-P-C4' energy: -63.576 flat angles P-C4'-P energy: -39.537 tors. eta vs tors. theta energy: -71.597 Dist. restrs. and SS energy: 0.000 (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: 75 Temperature: 0.964286 Total energy: -781.584079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.584079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.584079 (E_RNA) where: Base-Base interactions energy: -517.997 where: short stacking energy: -240.731 Base-Backbone interact. energy: -2.108 local terms energy: -262.212354 where: bonds (distance) C4'-P energy: -50.837 bonds (distance) P-C4' energy: -52.018 flat angles C4'-P-C4' energy: -58.959 flat angles P-C4'-P energy: -40.202 tors. eta vs tors. theta energy: -60.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.028571 Total energy: -717.796888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.796888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.796888 (E_RNA) where: Base-Base interactions energy: -467.885 where: short stacking energy: -242.316 Base-Backbone interact. energy: -0.431 local terms energy: -249.481371 where: bonds (distance) C4'-P energy: -56.591 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -58.642 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -56.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.092857 Total energy: -556.857254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.857254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.857254 (E_RNA) where: Base-Base interactions energy: -325.031 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.880 local terms energy: -230.946294 where: bonds (distance) C4'-P energy: -54.652 bonds (distance) P-C4' energy: -53.090 flat angles C4'-P-C4' energy: -58.022 flat angles P-C4'-P energy: -41.345 tors. eta vs tors. theta energy: -23.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.157143 Total energy: -418.243712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.243712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.243712 (E_RNA) where: Base-Base interactions energy: -220.078 where: short stacking energy: -138.977 Base-Backbone interact. energy: -1.425 local terms energy: -196.740981 where: bonds (distance) C4'-P energy: -51.309 bonds (distance) P-C4' energy: -55.437 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -12.584 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 75 Temperature: 1.221429 Total energy: -340.359313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.359313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.359313 (E_RNA) where: Base-Base interactions energy: -157.586 where: short stacking energy: -111.412 Base-Backbone interact. energy: -0.083 local terms energy: -182.690199 where: bonds (distance) C4'-P energy: -59.228 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -48.864 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -1.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.285714 Total energy: -304.114268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.114268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.114268 (E_RNA) where: Base-Base interactions energy: -115.544 where: short stacking energy: -87.404 Base-Backbone interact. energy: -0.035 local terms energy: -188.534672 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -55.209 flat angles C4'-P-C4' energy: -52.525 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -10.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -239.827130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.827130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.827130 (E_RNA) where: Base-Base interactions energy: -77.353 where: short stacking energy: -64.304 Base-Backbone interact. energy: -0.162 local terms energy: -162.312986 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: 3.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -883.561391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.561391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.561391 (E_RNA) where: Base-Base interactions energy: -576.858 where: short stacking energy: -275.445 Base-Backbone interact. energy: -0.294 local terms energy: -306.409262 where: bonds (distance) C4'-P energy: -55.791 bonds (distance) P-C4' energy: -66.636 flat angles C4'-P-C4' energy: -61.065 flat angles P-C4'-P energy: -46.587 tors. eta vs tors. theta energy: -76.330 Dist. restrs. and SS energy: 0.000 (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: 76 Temperature: 0.964286 Total energy: -796.311758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.311758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.311758 (E_RNA) where: Base-Base interactions energy: -525.166 where: short stacking energy: -240.295 Base-Backbone interact. energy: -0.222 local terms energy: -270.923513 where: bonds (distance) C4'-P energy: -60.140 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -57.125 flat angles P-C4'-P energy: -39.897 tors. eta vs tors. theta energy: -62.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.028571 Total energy: -687.757587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.757587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.757587 (E_RNA) where: Base-Base interactions energy: -442.343 where: short stacking energy: -218.659 Base-Backbone interact. energy: -0.436 local terms energy: -244.978659 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -58.769 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -55.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.092857 Total energy: -537.327847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.327847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.327847 (E_RNA) where: Base-Base interactions energy: -322.822 where: short stacking energy: -157.261 Base-Backbone interact. energy: -0.299 local terms energy: -214.206155 where: bonds (distance) C4'-P energy: -52.149 bonds (distance) P-C4' energy: -62.343 flat angles C4'-P-C4' energy: -51.795 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -21.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 76 Temperature: 1.157143 Total energy: -419.615875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.615875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.615875 (E_RNA) where: Base-Base interactions energy: -218.947 where: short stacking energy: -134.758 Base-Backbone interact. energy: -0.800 local terms energy: -199.868645 where: bonds (distance) C4'-P energy: -50.886 bonds (distance) P-C4' energy: -50.371 flat angles C4'-P-C4' energy: -57.462 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -6.846 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 76 Temperature: 1.221429 Total energy: -346.911176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.911176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.911176 (E_RNA) where: Base-Base interactions energy: -159.889 where: short stacking energy: -100.405 Base-Backbone interact. energy: -0.579 local terms energy: -186.443485 where: bonds (distance) C4'-P energy: -50.772 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -31.186 tors. eta vs tors. theta energy: -11.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.285714 Total energy: -318.019736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.019736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.019736 (E_RNA) where: Base-Base interactions energy: -151.577 where: short stacking energy: -108.337 Base-Backbone interact. energy: 1.451 local terms energy: -167.893696 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -51.362 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -8.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -229.839832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.839832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.839832 (E_RNA) where: Base-Base interactions energy: -91.198 where: short stacking energy: -78.723 Base-Backbone interact. energy: 3.883 local terms energy: -142.524921 where: bonds (distance) C4'-P energy: -47.697 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -39.937 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: 21.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -869.131715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.131715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.131715 (E_RNA) where: Base-Base interactions energy: -568.686 where: short stacking energy: -277.554 Base-Backbone interact. energy: -0.002 local terms energy: -300.443889 where: bonds (distance) C4'-P energy: -55.410 bonds (distance) P-C4' energy: -64.357 flat angles C4'-P-C4' energy: -62.390 flat angles P-C4'-P energy: -42.147 tors. eta vs tors. theta energy: -76.140 Dist. restrs. and SS energy: 0.000 (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: 77 Temperature: 0.964286 Total energy: -802.941732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.941732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.941732 (E_RNA) where: Base-Base interactions energy: -532.658 where: short stacking energy: -262.016 Base-Backbone interact. energy: 1.161 local terms energy: -271.444922 where: bonds (distance) C4'-P energy: -60.113 bonds (distance) P-C4' energy: -59.540 flat angles C4'-P-C4' energy: -60.895 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -55.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.028571 Total energy: -677.588542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.588542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.588542 (E_RNA) where: Base-Base interactions energy: -434.856 where: short stacking energy: -200.588 Base-Backbone interact. energy: -0.566 local terms energy: -242.166301 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -60.155 flat angles C4'-P-C4' energy: -54.737 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -44.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.092857 Total energy: -541.009607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.009607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.009607 (E_RNA) where: Base-Base interactions energy: -317.222 where: short stacking energy: -163.454 Base-Backbone interact. energy: -0.289 local terms energy: -223.498819 where: bonds (distance) C4'-P energy: -51.438 bonds (distance) P-C4' energy: -65.151 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -31.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.157143 Total energy: -398.042193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.042193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.042193 (E_RNA) where: Base-Base interactions energy: -212.467 where: short stacking energy: -135.406 Base-Backbone interact. energy: -0.954 local terms energy: -184.621347 where: bonds (distance) C4'-P energy: -54.526 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -19.106 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 77 Temperature: 1.221429 Total energy: -359.438094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.438094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.438094 (E_RNA) where: Base-Base interactions energy: -153.402 where: short stacking energy: -112.229 Base-Backbone interact. energy: 0.359 local terms energy: -206.395480 where: bonds (distance) C4'-P energy: -50.681 bonds (distance) P-C4' energy: -66.489 flat angles C4'-P-C4' energy: -41.134 flat angles P-C4'-P energy: -37.532 tors. eta vs tors. theta energy: -10.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.285714 Total energy: -241.660620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.660620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.660620 (E_RNA) where: Base-Base interactions energy: -103.618 where: short stacking energy: -102.450 Base-Backbone interact. energy: -0.890 local terms energy: -137.335679 where: bonds (distance) C4'-P energy: -52.403 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: 13.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -218.596618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.596618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.596618 (E_RNA) where: Base-Base interactions energy: -80.327 where: short stacking energy: -76.144 Base-Backbone interact. energy: 3.645 local terms energy: -141.914196 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: 11.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -866.253410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.253410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.253410 (E_RNA) where: Base-Base interactions energy: -572.220 where: short stacking energy: -290.768 Base-Backbone interact. energy: -0.537 local terms energy: -293.496413 where: bonds (distance) C4'-P energy: -53.264 bonds (distance) P-C4' energy: -58.100 flat angles C4'-P-C4' energy: -60.164 flat angles P-C4'-P energy: -45.664 tors. eta vs tors. theta energy: -76.305 Dist. restrs. and SS energy: 0.000 (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: 78 Temperature: 0.964286 Total energy: -785.217919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.217919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.217919 (E_RNA) where: Base-Base interactions energy: -518.841 where: short stacking energy: -238.563 Base-Backbone interact. energy: -2.383 local terms energy: -263.993610 where: bonds (distance) C4'-P energy: -53.200 bonds (distance) P-C4' energy: -61.219 flat angles C4'-P-C4' energy: -61.636 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -55.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.028571 Total energy: -654.157401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.157401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.157401 (E_RNA) where: Base-Base interactions energy: -417.187 where: short stacking energy: -185.559 Base-Backbone interact. energy: -0.802 local terms energy: -236.167991 where: bonds (distance) C4'-P energy: -52.319 bonds (distance) P-C4' energy: -59.180 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.092857 Total energy: -573.098566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.098566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.098566 (E_RNA) where: Base-Base interactions energy: -339.329 where: short stacking energy: -183.880 Base-Backbone interact. energy: 2.341 local terms energy: -236.110068 where: bonds (distance) C4'-P energy: -50.430 bonds (distance) P-C4' energy: -54.499 flat angles C4'-P-C4' energy: -52.070 flat angles P-C4'-P energy: -41.222 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.157143 Total energy: -416.623588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.623588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.623588 (E_RNA) where: Base-Base interactions energy: -212.105 where: short stacking energy: -128.597 Base-Backbone interact. energy: 0.852 local terms energy: -205.370848 where: bonds (distance) C4'-P energy: -51.544 bonds (distance) P-C4' energy: -58.617 flat angles C4'-P-C4' energy: -51.339 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -12.192 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 78 Temperature: 1.221429 Total energy: -338.386046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.386046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.386046 (E_RNA) where: Base-Base interactions energy: -172.883 where: short stacking energy: -126.560 Base-Backbone interact. energy: 1.076 local terms energy: -166.578779 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -50.332 flat angles C4'-P-C4' energy: -41.463 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -12.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.285714 Total energy: -251.249573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.249573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.249573 (E_RNA) where: Base-Base interactions energy: -88.541 where: short stacking energy: -81.802 Base-Backbone interact. energy: 1.912 local terms energy: -164.621038 where: bonds (distance) C4'-P energy: -53.442 bonds (distance) P-C4' energy: -51.913 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: 7.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -212.435646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.435646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.435646 (E_RNA) where: Base-Base interactions energy: -58.130 where: short stacking energy: -55.665 Base-Backbone interact. energy: -1.302 local terms energy: -153.003475 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: 13.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -836.976001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.976001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.976001 (E_RNA) where: Base-Base interactions energy: -541.178 where: short stacking energy: -266.611 Base-Backbone interact. energy: -0.550 local terms energy: -295.248156 where: bonds (distance) C4'-P energy: -64.517 bonds (distance) P-C4' energy: -64.418 flat angles C4'-P-C4' energy: -52.879 flat angles P-C4'-P energy: -42.156 tors. eta vs tors. theta energy: -71.278 Dist. restrs. and SS energy: 0.000 (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: 79 Temperature: 0.964286 Total energy: -819.090822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.090822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.090822 (E_RNA) where: Base-Base interactions energy: -536.665 where: short stacking energy: -250.883 Base-Backbone interact. energy: -1.050 local terms energy: -281.376638 where: bonds (distance) C4'-P energy: -61.774 bonds (distance) P-C4' energy: -50.397 flat angles C4'-P-C4' energy: -62.430 flat angles P-C4'-P energy: -40.336 tors. eta vs tors. theta energy: -66.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.028571 Total energy: -698.081242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.081242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.081242 (E_RNA) where: Base-Base interactions energy: -451.007 where: short stacking energy: -205.503 Base-Backbone interact. energy: 1.652 local terms energy: -248.726134 where: bonds (distance) C4'-P energy: -50.626 bonds (distance) P-C4' energy: -59.679 flat angles C4'-P-C4' energy: -45.236 flat angles P-C4'-P energy: -40.010 tors. eta vs tors. theta energy: -53.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.092857 Total energy: -538.850465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.850465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.850465 (E_RNA) where: Base-Base interactions energy: -321.096 where: short stacking energy: -173.582 Base-Backbone interact. energy: 0.572 local terms energy: -218.326348 where: bonds (distance) C4'-P energy: -58.435 bonds (distance) P-C4' energy: -50.928 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -38.291 tors. eta vs tors. theta energy: -30.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.157143 Total energy: -410.583609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.583609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.583609 (E_RNA) where: Base-Base interactions energy: -240.141 where: short stacking energy: -146.505 Base-Backbone interact. energy: -1.866 local terms energy: -168.577418 where: bonds (distance) C4'-P energy: -52.274 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -5.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.221429 Total energy: -367.802301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.802301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.802301 (E_RNA) where: Base-Base interactions energy: -190.214 where: short stacking energy: -138.615 Base-Backbone interact. energy: 3.847 local terms energy: -181.435532 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -54.658 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -18.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.285714 Total energy: -274.151454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.151454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.151454 (E_RNA) where: Base-Base interactions energy: -119.236 where: short stacking energy: -97.426 Base-Backbone interact. energy: 2.895 local terms energy: -157.810718 where: bonds (distance) C4'-P energy: -48.474 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: 2.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -235.150251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.150251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.150251 (E_RNA) where: Base-Base interactions energy: -72.923 where: short stacking energy: -69.375 Base-Backbone interact. energy: 1.041 local terms energy: -163.268365 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -51.526 flat angles C4'-P-C4' energy: -48.826 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: 10.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -868.358838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.358838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.358838 (E_RNA) where: Base-Base interactions energy: -561.916 where: short stacking energy: -290.368 Base-Backbone interact. energy: -1.247 local terms energy: -305.196616 where: bonds (distance) C4'-P energy: -50.031 bonds (distance) P-C4' energy: -62.729 flat angles C4'-P-C4' energy: -66.111 flat angles P-C4'-P energy: -47.716 tors. eta vs tors. theta energy: -78.610 Dist. restrs. and SS energy: 0.000 (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: 80 Temperature: 0.964286 Total energy: -799.061327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.061327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.061327 (E_RNA) where: Base-Base interactions energy: -525.582 where: short stacking energy: -252.054 Base-Backbone interact. energy: -0.990 local terms energy: -272.489192 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -59.041 flat angles C4'-P-C4' energy: -64.099 flat angles P-C4'-P energy: -41.825 tors. eta vs tors. theta energy: -63.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.028571 Total energy: -748.005602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.005602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.005602 (E_RNA) where: Base-Base interactions energy: -494.704 where: short stacking energy: -220.077 Base-Backbone interact. energy: -1.461 local terms energy: -251.840296 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -60.349 flat angles C4'-P-C4' energy: -51.414 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -61.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.092857 Total energy: -524.754977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.754977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.754977 (E_RNA) where: Base-Base interactions energy: -316.422 where: short stacking energy: -163.374 Base-Backbone interact. energy: -0.581 local terms energy: -207.751685 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -55.417 flat angles C4'-P-C4' energy: -44.620 flat angles P-C4'-P energy: -40.108 tors. eta vs tors. theta energy: -20.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.157143 Total energy: -408.841753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.841753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.841753 (E_RNA) where: Base-Base interactions energy: -214.407 where: short stacking energy: -126.266 Base-Backbone interact. energy: 1.797 local terms energy: -196.232168 where: bonds (distance) C4'-P energy: -59.338 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -11.718 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 80 Temperature: 1.221429 Total energy: -387.526003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.526003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.526003 (E_RNA) where: Base-Base interactions energy: -183.299 where: short stacking energy: -115.123 Base-Backbone interact. energy: -0.247 local terms energy: -203.979996 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -58.188 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -14.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.285714 Total energy: -243.203967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.203967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.203967 (E_RNA) where: Base-Base interactions energy: -104.601 where: short stacking energy: -62.628 Base-Backbone interact. energy: -1.432 local terms energy: -137.170732 where: bonds (distance) C4'-P energy: -45.017 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: 11.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -243.311597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.311597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.311597 (E_RNA) where: Base-Base interactions energy: -82.779 where: short stacking energy: -71.040 Base-Backbone interact. energy: -2.346 local terms energy: -158.186165 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -52.657 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: 0.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -856.839670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.839670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.839670 (E_RNA) where: Base-Base interactions energy: -557.374 where: short stacking energy: -283.479 Base-Backbone interact. energy: -1.764 local terms energy: -297.702319 where: bonds (distance) C4'-P energy: -60.820 bonds (distance) P-C4' energy: -61.899 flat angles C4'-P-C4' energy: -61.213 flat angles P-C4'-P energy: -45.738 tors. eta vs tors. theta energy: -68.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.964286 Total energy: -821.255615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.255615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.255615 (E_RNA) where: Base-Base interactions energy: -542.286 where: short stacking energy: -277.032 Base-Backbone interact. energy: 0.567 local terms energy: -279.535939 where: bonds (distance) C4'-P energy: -59.999 bonds (distance) P-C4' energy: -55.513 flat angles C4'-P-C4' energy: -61.575 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -67.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.028571 Total energy: -717.216236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.216236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.216236 (E_RNA) where: Base-Base interactions energy: -464.874 where: short stacking energy: -227.739 Base-Backbone interact. energy: 1.859 local terms energy: -254.200924 where: bonds (distance) C4'-P energy: -55.552 bonds (distance) P-C4' energy: -66.715 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -57.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.092857 Total energy: -523.958615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.958615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.958615 (E_RNA) where: Base-Base interactions energy: -318.204 where: short stacking energy: -171.145 Base-Backbone interact. energy: -0.725 local terms energy: -205.030086 where: bonds (distance) C4'-P energy: -50.603 bonds (distance) P-C4' energy: -52.239 flat angles C4'-P-C4' energy: -51.955 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -18.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.157143 Total energy: -403.104026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.104026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.104026 (E_RNA) where: Base-Base interactions energy: -224.927 where: short stacking energy: -125.670 Base-Backbone interact. energy: -0.629 local terms energy: -177.547395 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -52.912 flat angles C4'-P-C4' energy: -49.606 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -1.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.221429 Total energy: -386.698433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.698433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.698433 (E_RNA) where: Base-Base interactions energy: -191.489 where: short stacking energy: -132.668 Base-Backbone interact. energy: 0.684 local terms energy: -195.893299 where: bonds (distance) C4'-P energy: -52.408 bonds (distance) P-C4' energy: -51.039 flat angles C4'-P-C4' energy: -49.412 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -14.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.285714 Total energy: -264.364538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.364538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.364538 (E_RNA) where: Base-Base interactions energy: -119.058 where: short stacking energy: -94.600 Base-Backbone interact. energy: -2.107 local terms energy: -143.199827 where: bonds (distance) C4'-P energy: -48.587 bonds (distance) P-C4' energy: -50.174 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: 0.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -225.550893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.550893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.550893 (E_RNA) where: Base-Base interactions energy: -92.297 where: short stacking energy: -59.860 Base-Backbone interact. energy: -0.398 local terms energy: -132.856417 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -50.712 flat angles C4'-P-C4' energy: -42.057 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: 9.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -837.391373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.391373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.391373 (E_RNA) where: Base-Base interactions energy: -547.343 where: short stacking energy: -281.113 Base-Backbone interact. energy: -0.729 local terms energy: -289.318986 where: bonds (distance) C4'-P energy: -61.291 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -60.744 flat angles P-C4'-P energy: -48.860 tors. eta vs tors. theta energy: -71.097 Dist. restrs. and SS energy: 0.000 (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: 82 Temperature: 0.964286 Total energy: -815.901239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.901239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.901239 (E_RNA) where: Base-Base interactions energy: -550.533 where: short stacking energy: -268.467 Base-Backbone interact. energy: -1.230 local terms energy: -264.138292 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -54.995 flat angles P-C4'-P energy: -43.040 tors. eta vs tors. theta energy: -72.582 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: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.028571 Total energy: -726.124717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.124717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.124717 (E_RNA) where: Base-Base interactions energy: -479.905 where: short stacking energy: -238.989 Base-Backbone interact. energy: -0.958 local terms energy: -245.261963 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -55.778 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -58.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.092857 Total energy: -545.904889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.904889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.904889 (E_RNA) where: Base-Base interactions energy: -303.249 where: short stacking energy: -166.520 Base-Backbone interact. energy: -1.222 local terms energy: -241.433364 where: bonds (distance) C4'-P energy: -63.302 bonds (distance) P-C4' energy: -48.971 flat angles C4'-P-C4' energy: -55.084 flat angles P-C4'-P energy: -39.003 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 82 Temperature: 1.157143 Total energy: -400.189328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.189328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.189328 (E_RNA) where: Base-Base interactions energy: -206.468 where: short stacking energy: -117.841 Base-Backbone interact. energy: 0.000 local terms energy: -193.721578 where: bonds (distance) C4'-P energy: -58.992 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -52.837 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -10.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.221429 Total energy: -371.990424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.990424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.990424 (E_RNA) where: Base-Base interactions energy: -209.186 where: short stacking energy: -105.594 Base-Backbone interact. energy: 1.555 local terms energy: -164.359834 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -11.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.285714 Total energy: -260.384253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.384253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.384253 (E_RNA) where: Base-Base interactions energy: -103.832 where: short stacking energy: -79.780 Base-Backbone interact. energy: 2.712 local terms energy: -159.263591 where: bonds (distance) C4'-P energy: -48.519 bonds (distance) P-C4' energy: -54.731 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: 5.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -242.276303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.276303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.276303 (E_RNA) where: Base-Base interactions energy: -93.486 where: short stacking energy: -81.290 Base-Backbone interact. energy: -1.645 local terms energy: -147.145201 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -51.414 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: 6.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -829.665618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.665618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.665618 (E_RNA) where: Base-Base interactions energy: -570.310 where: short stacking energy: -286.331 Base-Backbone interact. energy: -1.235 local terms energy: -258.119962 where: bonds (distance) C4'-P energy: -47.852 bonds (distance) P-C4' energy: -54.721 flat angles C4'-P-C4' energy: -59.005 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -64.867 Dist. restrs. and SS energy: 0.000 (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: 83 Temperature: 0.964286 Total energy: -812.152201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.152201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.152201 (E_RNA) where: Base-Base interactions energy: -533.912 where: short stacking energy: -272.181 Base-Backbone interact. energy: -0.679 local terms energy: -277.601695 where: bonds (distance) C4'-P energy: -51.421 bonds (distance) P-C4' energy: -55.698 flat angles C4'-P-C4' energy: -54.760 flat angles P-C4'-P energy: -43.450 tors. eta vs tors. theta energy: -72.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.028571 Total energy: -693.323742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.323742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.323742 (E_RNA) where: Base-Base interactions energy: -455.381 where: short stacking energy: -214.366 Base-Backbone interact. energy: -0.423 local terms energy: -237.519840 where: bonds (distance) C4'-P energy: -52.272 bonds (distance) P-C4' energy: -50.122 flat angles C4'-P-C4' energy: -57.944 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.092857 Total energy: -576.702876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.702876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.702876 (E_RNA) where: Base-Base interactions energy: -347.479 where: short stacking energy: -183.856 Base-Backbone interact. energy: 0.584 local terms energy: -229.807295 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -60.285 flat angles P-C4'-P energy: -40.479 tors. eta vs tors. theta energy: -33.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.157143 Total energy: -412.920553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.920553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.920553 (E_RNA) where: Base-Base interactions energy: -231.418 where: short stacking energy: -146.743 Base-Backbone interact. energy: -0.447 local terms energy: -181.055071 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -58.763 flat angles C4'-P-C4' energy: -41.991 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -18.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.221429 Total energy: -386.060283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.060283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.060283 (E_RNA) where: Base-Base interactions energy: -206.982 where: short stacking energy: -129.529 Base-Backbone interact. energy: -2.053 local terms energy: -177.025943 where: bonds (distance) C4'-P energy: -51.139 bonds (distance) P-C4' energy: -47.086 flat angles C4'-P-C4' energy: -49.715 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -5.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.285714 Total energy: -296.494493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.494493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.494493 (E_RNA) where: Base-Base interactions energy: -142.413 where: short stacking energy: -85.988 Base-Backbone interact. energy: -0.758 local terms energy: -153.323805 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -44.401 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -4.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -238.136530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.136530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.136530 (E_RNA) where: Base-Base interactions energy: -92.982 where: short stacking energy: -88.646 Base-Backbone interact. energy: 0.688 local terms energy: -145.842882 where: bonds (distance) C4'-P energy: -49.492 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -2.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -849.694822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.694822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.694822 (E_RNA) where: Base-Base interactions energy: -560.048 where: short stacking energy: -262.285 Base-Backbone interact. energy: -2.432 local terms energy: -287.214926 where: bonds (distance) C4'-P energy: -57.178 bonds (distance) P-C4' energy: -52.915 flat angles C4'-P-C4' energy: -65.926 flat angles P-C4'-P energy: -49.277 tors. eta vs tors. theta energy: -61.920 Dist. restrs. and SS energy: 0.000 (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: 84 Temperature: 0.964286 Total energy: -819.707443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.707443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.707443 (E_RNA) where: Base-Base interactions energy: -538.466 where: short stacking energy: -260.232 Base-Backbone interact. energy: -1.360 local terms energy: -279.881378 where: bonds (distance) C4'-P energy: -51.633 bonds (distance) P-C4' energy: -58.599 flat angles C4'-P-C4' energy: -65.071 flat angles P-C4'-P energy: -40.409 tors. eta vs tors. theta energy: -64.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.028571 Total energy: -699.036643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.036643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.036643 (E_RNA) where: Base-Base interactions energy: -457.320 where: short stacking energy: -214.145 Base-Backbone interact. energy: 0.438 local terms energy: -242.154237 where: bonds (distance) C4'-P energy: -57.858 bonds (distance) P-C4' energy: -51.868 flat angles C4'-P-C4' energy: -57.559 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.092857 Total energy: -580.137893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.137893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.137893 (E_RNA) where: Base-Base interactions energy: -352.710 where: short stacking energy: -201.713 Base-Backbone interact. energy: 1.229 local terms energy: -228.656700 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -53.838 flat angles C4'-P-C4' energy: -54.791 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -42.915 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 84 Temperature: 1.157143 Total energy: -377.829023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.829023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.829023 (E_RNA) where: Base-Base interactions energy: -185.333 where: short stacking energy: -106.514 Base-Backbone interact. energy: -0.038 local terms energy: -192.458305 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -51.734 flat angles C4'-P-C4' energy: -61.593 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -11.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.221429 Total energy: -347.250867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.250867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.250867 (E_RNA) where: Base-Base interactions energy: -175.739 where: short stacking energy: -89.622 Base-Backbone interact. energy: -0.716 local terms energy: -170.795727 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -51.027 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -10.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.285714 Total energy: -250.732508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.732508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.732508 (E_RNA) where: Base-Base interactions energy: -81.249 where: short stacking energy: -66.029 Base-Backbone interact. energy: -0.914 local terms energy: -168.570215 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -61.701 flat angles C4'-P-C4' energy: -50.638 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: 8.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -271.082656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.082656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.082656 (E_RNA) where: Base-Base interactions energy: -123.609 where: short stacking energy: -76.253 Base-Backbone interact. energy: -0.985 local terms energy: -148.970445 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: 6.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.481 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -875.392894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.392894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.392894 (E_RNA) where: Base-Base interactions energy: -585.623 where: short stacking energy: -287.744 Base-Backbone interact. energy: -2.581 local terms energy: -287.188329 where: bonds (distance) C4'-P energy: -61.529 bonds (distance) P-C4' energy: -50.977 flat angles C4'-P-C4' energy: -57.643 flat angles P-C4'-P energy: -41.722 tors. eta vs tors. theta energy: -75.318 Dist. restrs. and SS energy: 0.000 (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: 85 Temperature: 0.964286 Total energy: -828.273792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.273792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.273792 (E_RNA) where: Base-Base interactions energy: -544.731 where: short stacking energy: -262.078 Base-Backbone interact. energy: -0.491 local terms energy: -283.050918 where: bonds (distance) C4'-P energy: -53.213 bonds (distance) P-C4' energy: -56.741 flat angles C4'-P-C4' energy: -71.508 flat angles P-C4'-P energy: -41.801 tors. eta vs tors. theta energy: -59.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.028571 Total energy: -729.741749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.741749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.741749 (E_RNA) where: Base-Base interactions energy: -477.213 where: short stacking energy: -210.308 Base-Backbone interact. energy: -0.221 local terms energy: -252.307604 where: bonds (distance) C4'-P energy: -55.922 bonds (distance) P-C4' energy: -59.162 flat angles C4'-P-C4' energy: -54.682 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.092857 Total energy: -598.347190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.347190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.347190 (E_RNA) where: Base-Base interactions energy: -359.678 where: short stacking energy: -182.261 Base-Backbone interact. energy: -0.778 local terms energy: -237.891356 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -57.067 flat angles C4'-P-C4' energy: -56.941 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -43.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.157143 Total energy: -394.187850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.187850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.187850 (E_RNA) where: Base-Base interactions energy: -189.599 where: short stacking energy: -129.626 Base-Backbone interact. energy: 0.669 local terms energy: -205.257877 where: bonds (distance) C4'-P energy: -58.718 bonds (distance) P-C4' energy: -56.893 flat angles C4'-P-C4' energy: -44.587 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -13.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.221429 Total energy: -384.452925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.452925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.452925 (E_RNA) where: Base-Base interactions energy: -207.697 where: short stacking energy: -107.706 Base-Backbone interact. energy: 0.875 local terms energy: -177.630795 where: bonds (distance) C4'-P energy: -49.820 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -47.795 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -1.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.285714 Total energy: -262.629246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.629246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.629246 (E_RNA) where: Base-Base interactions energy: -90.506 where: short stacking energy: -77.694 Base-Backbone interact. energy: -0.763 local terms energy: -171.360318 where: bonds (distance) C4'-P energy: -48.673 bonds (distance) P-C4' energy: -52.414 flat angles C4'-P-C4' energy: -40.741 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: 2.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -283.879695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.879695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.879695 (E_RNA) where: Base-Base interactions energy: -123.378 where: short stacking energy: -74.768 Base-Backbone interact. energy: -0.130 local terms energy: -160.371502 where: bonds (distance) C4'-P energy: -49.488 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: 3.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -883.382817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.382817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.382817 (E_RNA) where: Base-Base interactions energy: -590.169 where: short stacking energy: -279.406 Base-Backbone interact. energy: -1.976 local terms energy: -291.238095 where: bonds (distance) C4'-P energy: -56.211 bonds (distance) P-C4' energy: -55.376 flat angles C4'-P-C4' energy: -66.158 flat angles P-C4'-P energy: -43.553 tors. eta vs tors. theta energy: -69.940 Dist. restrs. and SS energy: 0.000 (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: 86 Temperature: 0.964286 Total energy: -858.380262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.380262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.380262 (E_RNA) where: Base-Base interactions energy: -563.088 where: short stacking energy: -272.551 Base-Backbone interact. energy: -0.885 local terms energy: -294.406855 where: bonds (distance) C4'-P energy: -61.636 bonds (distance) P-C4' energy: -56.185 flat angles C4'-P-C4' energy: -63.044 flat angles P-C4'-P energy: -42.924 tors. eta vs tors. theta energy: -70.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.028571 Total energy: -730.747558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.747558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.747558 (E_RNA) where: Base-Base interactions energy: -462.194 where: short stacking energy: -211.537 Base-Backbone interact. energy: -2.553 local terms energy: -265.999735 where: bonds (distance) C4'-P energy: -50.893 bonds (distance) P-C4' energy: -66.058 flat angles C4'-P-C4' energy: -57.922 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -52.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.092857 Total energy: -589.160428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.160428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.160428 (E_RNA) where: Base-Base interactions energy: -359.395 where: short stacking energy: -181.149 Base-Backbone interact. energy: -0.443 local terms energy: -229.322203 where: bonds (distance) C4'-P energy: -54.779 bonds (distance) P-C4' energy: -55.446 flat angles C4'-P-C4' energy: -53.033 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.157143 Total energy: -414.847317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.847317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.847317 (E_RNA) where: Base-Base interactions energy: -203.863 where: short stacking energy: -117.613 Base-Backbone interact. energy: -1.407 local terms energy: -209.577550 where: bonds (distance) C4'-P energy: -52.893 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -63.709 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -29.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.221429 Total energy: -400.977622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.977622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.977622 (E_RNA) where: Base-Base interactions energy: -233.040 where: short stacking energy: -114.076 Base-Backbone interact. energy: -0.491 local terms energy: -167.446549 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -49.156 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -0.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.285714 Total energy: -297.271202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.271202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.271202 (E_RNA) where: Base-Base interactions energy: -136.333 where: short stacking energy: -84.673 Base-Backbone interact. energy: 1.851 local terms energy: -162.789134 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -59.580 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: 5.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -231.148969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.148969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.148969 (E_RNA) where: Base-Base interactions energy: -92.851 where: short stacking energy: -68.029 Base-Backbone interact. energy: -0.519 local terms energy: -137.779158 where: bonds (distance) C4'-P energy: -50.075 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -37.829 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: 14.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -884.316904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.316904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.316904 (E_RNA) where: Base-Base interactions energy: -580.774 where: short stacking energy: -269.015 Base-Backbone interact. energy: -1.445 local terms energy: -302.098709 where: bonds (distance) C4'-P energy: -53.643 bonds (distance) P-C4' energy: -67.847 flat angles C4'-P-C4' energy: -60.739 flat angles P-C4'-P energy: -49.555 tors. eta vs tors. theta energy: -70.314 Dist. restrs. and SS energy: 0.000 (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: 87 Temperature: 0.964286 Total energy: -850.434734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.434734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.434734 (E_RNA) where: Base-Base interactions energy: -566.905 where: short stacking energy: -275.155 Base-Backbone interact. energy: -2.098 local terms energy: -281.431112 where: bonds (distance) C4'-P energy: -55.132 bonds (distance) P-C4' energy: -57.624 flat angles C4'-P-C4' energy: -56.089 flat angles P-C4'-P energy: -47.187 tors. eta vs tors. theta energy: -65.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.028571 Total energy: -732.909234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.909234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.909234 (E_RNA) where: Base-Base interactions energy: -483.869 where: short stacking energy: -225.355 Base-Backbone interact. energy: -2.903 local terms energy: -246.137307 where: bonds (distance) C4'-P energy: -49.307 bonds (distance) P-C4' energy: -52.113 flat angles C4'-P-C4' energy: -56.240 flat angles P-C4'-P energy: -40.246 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.092857 Total energy: -538.220734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.220734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.220734 (E_RNA) where: Base-Base interactions energy: -329.370 where: short stacking energy: -178.084 Base-Backbone interact. energy: 0.591 local terms energy: -209.441252 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -51.307 flat angles C4'-P-C4' energy: -55.594 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -30.881 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 87 Temperature: 1.157143 Total energy: -436.457110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.457110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.457110 (E_RNA) where: Base-Base interactions energy: -229.139 where: short stacking energy: -144.855 Base-Backbone interact. energy: 2.140 local terms energy: -209.457807 where: bonds (distance) C4'-P energy: -51.100 bonds (distance) P-C4' energy: -59.553 flat angles C4'-P-C4' energy: -46.705 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -26.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.221429 Total energy: -430.820133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.820133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.820133 (E_RNA) where: Base-Base interactions energy: -249.466 where: short stacking energy: -151.236 Base-Backbone interact. energy: -2.148 local terms energy: -179.205305 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -19.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.285714 Total energy: -312.925844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.925844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.925844 (E_RNA) where: Base-Base interactions energy: -158.308 where: short stacking energy: -101.494 Base-Backbone interact. energy: 4.172 local terms energy: -158.789576 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -44.788 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -4.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -214.682293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.682293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.682293 (E_RNA) where: Base-Base interactions energy: -86.822 where: short stacking energy: -68.360 Base-Backbone interact. energy: 1.245 local terms energy: -129.106016 where: bonds (distance) C4'-P energy: -48.950 bonds (distance) P-C4' energy: -50.283 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: 15.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -881.345854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.345854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.345854 (E_RNA) where: Base-Base interactions energy: -595.027 where: short stacking energy: -285.465 Base-Backbone interact. energy: -0.614 local terms energy: -285.704555 where: bonds (distance) C4'-P energy: -60.029 bonds (distance) P-C4' energy: -62.851 flat angles C4'-P-C4' energy: -53.735 flat angles P-C4'-P energy: -41.560 tors. eta vs tors. theta energy: -67.529 Dist. restrs. and SS energy: 0.000 (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: 88 Temperature: 0.964286 Total energy: -846.493709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.493709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.493709 (E_RNA) where: Base-Base interactions energy: -569.775 where: short stacking energy: -273.908 Base-Backbone interact. energy: -1.736 local terms energy: -274.983373 where: bonds (distance) C4'-P energy: -51.001 bonds (distance) P-C4' energy: -56.149 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -44.226 tors. eta vs tors. theta energy: -73.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.028571 Total energy: -747.064493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.064493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.064493 (E_RNA) where: Base-Base interactions energy: -488.749 where: short stacking energy: -248.138 Base-Backbone interact. energy: -2.391 local terms energy: -255.924508 where: bonds (distance) C4'-P energy: -52.559 bonds (distance) P-C4' energy: -60.944 flat angles C4'-P-C4' energy: -57.630 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -52.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.092857 Total energy: -564.813003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.813003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.813003 (E_RNA) where: Base-Base interactions energy: -320.632 where: short stacking energy: -180.015 Base-Backbone interact. energy: -0.404 local terms energy: -243.776613 where: bonds (distance) C4'-P energy: -56.745 bonds (distance) P-C4' energy: -59.339 flat angles C4'-P-C4' energy: -54.222 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.157143 Total energy: -513.114362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.114362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.114362 (E_RNA) where: Base-Base interactions energy: -305.196 where: short stacking energy: -160.200 Base-Backbone interact. energy: 1.085 local terms energy: -209.002748 where: bonds (distance) C4'-P energy: -56.383 bonds (distance) P-C4' energy: -61.545 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -28.139 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 88 Temperature: 1.221429 Total energy: -403.954590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.954590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.954590 (E_RNA) where: Base-Base interactions energy: -212.340 where: short stacking energy: -121.895 Base-Backbone interact. energy: -0.659 local terms energy: -190.955302 where: bonds (distance) C4'-P energy: -52.462 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -18.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.285714 Total energy: -316.597228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.597228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.597228 (E_RNA) where: Base-Base interactions energy: -143.983 where: short stacking energy: -85.292 Base-Backbone interact. energy: 3.846 local terms energy: -176.460721 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -58.013 flat angles C4'-P-C4' energy: -50.473 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: 6.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -225.900621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.900621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.900621 (E_RNA) where: Base-Base interactions energy: -86.499 where: short stacking energy: -81.977 Base-Backbone interact. energy: 5.320 local terms energy: -144.721829 where: bonds (distance) C4'-P energy: -50.086 bonds (distance) P-C4' energy: -45.672 flat angles C4'-P-C4' energy: -39.575 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: 16.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -896.000431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.000431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.000431 (E_RNA) where: Base-Base interactions energy: -602.785 where: short stacking energy: -283.462 Base-Backbone interact. energy: -1.820 local terms energy: -291.395713 where: bonds (distance) C4'-P energy: -59.875 bonds (distance) P-C4' energy: -54.718 flat angles C4'-P-C4' energy: -60.500 flat angles P-C4'-P energy: -42.650 tors. eta vs tors. theta energy: -73.653 Dist. restrs. and SS energy: 0.000 (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: 89 Temperature: 0.964286 Total energy: -822.643907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.643907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.643907 (E_RNA) where: Base-Base interactions energy: -548.631 where: short stacking energy: -259.454 Base-Backbone interact. energy: -2.762 local terms energy: -271.250181 where: bonds (distance) C4'-P energy: -46.368 bonds (distance) P-C4' energy: -51.781 flat angles C4'-P-C4' energy: -61.275 flat angles P-C4'-P energy: -45.885 tors. eta vs tors. theta energy: -65.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.028571 Total energy: -758.660554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.660554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.660554 (E_RNA) where: Base-Base interactions energy: -490.695 where: short stacking energy: -231.757 Base-Backbone interact. energy: -0.091 local terms energy: -267.874249 where: bonds (distance) C4'-P energy: -59.388 bonds (distance) P-C4' energy: -61.136 flat angles C4'-P-C4' energy: -62.084 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -49.365 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: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.092857 Total energy: -589.131458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.131458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.131458 (E_RNA) where: Base-Base interactions energy: -344.861 where: short stacking energy: -216.378 Base-Backbone interact. energy: -1.841 local terms energy: -242.429410 where: bonds (distance) C4'-P energy: -59.717 bonds (distance) P-C4' energy: -56.698 flat angles C4'-P-C4' energy: -51.865 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.157143 Total energy: -532.124285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.124285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.124285 (E_RNA) where: Base-Base interactions energy: -306.762 where: short stacking energy: -164.176 Base-Backbone interact. energy: -1.393 local terms energy: -223.969275 where: bonds (distance) C4'-P energy: -52.058 bonds (distance) P-C4' energy: -53.207 flat angles C4'-P-C4' energy: -52.045 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -30.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.221429 Total energy: -434.802102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.802102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.802102 (E_RNA) where: Base-Base interactions energy: -238.562 where: short stacking energy: -135.086 Base-Backbone interact. energy: 6.278 local terms energy: -202.518855 where: bonds (distance) C4'-P energy: -56.544 bonds (distance) P-C4' energy: -53.728 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -23.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.285714 Total energy: -381.373216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.373216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.373216 (E_RNA) where: Base-Base interactions energy: -218.064 where: short stacking energy: -106.563 Base-Backbone interact. energy: 1.063 local terms energy: -164.372420 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -1.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -238.229521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.229521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.229521 (E_RNA) where: Base-Base interactions energy: -95.882 where: short stacking energy: -60.430 Base-Backbone interact. energy: -1.980 local terms energy: -140.367682 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: 10.794 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: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -876.790788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.790788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.790788 (E_RNA) where: Base-Base interactions energy: -578.799 where: short stacking energy: -271.196 Base-Backbone interact. energy: -0.825 local terms energy: -297.167066 where: bonds (distance) C4'-P energy: -56.288 bonds (distance) P-C4' energy: -65.748 flat angles C4'-P-C4' energy: -63.097 flat angles P-C4'-P energy: -41.736 tors. eta vs tors. theta energy: -70.298 Dist. restrs. and SS energy: 0.000 (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: 90 Temperature: 0.964286 Total energy: -829.254241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.254241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.254241 (E_RNA) where: Base-Base interactions energy: -566.198 where: short stacking energy: -242.579 Base-Backbone interact. energy: -1.703 local terms energy: -261.353666 where: bonds (distance) C4'-P energy: -56.737 bonds (distance) P-C4' energy: -57.198 flat angles C4'-P-C4' energy: -57.563 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -57.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.028571 Total energy: -743.387660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.387660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.387660 (E_RNA) where: Base-Base interactions energy: -489.071 where: short stacking energy: -233.071 Base-Backbone interact. energy: -2.721 local terms energy: -251.596160 where: bonds (distance) C4'-P energy: -47.619 bonds (distance) P-C4' energy: -57.349 flat angles C4'-P-C4' energy: -56.296 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.092857 Total energy: -553.386380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.386380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.386380 (E_RNA) where: Base-Base interactions energy: -311.383 where: short stacking energy: -192.144 Base-Backbone interact. energy: -0.555 local terms energy: -241.448757 where: bonds (distance) C4'-P energy: -55.652 bonds (distance) P-C4' energy: -62.097 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.157143 Total energy: -547.338066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.338066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.338066 (E_RNA) where: Base-Base interactions energy: -336.493 where: short stacking energy: -183.258 Base-Backbone interact. energy: -0.321 local terms energy: -210.524261 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -57.053 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -30.484 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 90 Temperature: 1.221429 Total energy: -398.553461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.553461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.553461 (E_RNA) where: Base-Base interactions energy: -202.389 where: short stacking energy: -119.770 Base-Backbone interact. energy: 0.278 local terms energy: -196.442396 where: bonds (distance) C4'-P energy: -57.490 bonds (distance) P-C4' energy: -51.006 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -10.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.285714 Total energy: -378.040292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.040292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.040292 (E_RNA) where: Base-Base interactions energy: -192.586 where: short stacking energy: -106.292 Base-Backbone interact. energy: -0.647 local terms energy: -184.808056 where: bonds (distance) C4'-P energy: -48.649 bonds (distance) P-C4' energy: -54.125 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -1.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -266.408825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.408825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.408825 (E_RNA) where: Base-Base interactions energy: -133.317 where: short stacking energy: -80.799 Base-Backbone interact. energy: 6.928 local terms energy: -140.019020 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -51.265 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: 11.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -858.811192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.811192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.811192 (E_RNA) where: Base-Base interactions energy: -576.951 where: short stacking energy: -292.343 Base-Backbone interact. energy: -1.723 local terms energy: -280.136811 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -59.441 flat angles C4'-P-C4' energy: -62.340 flat angles P-C4'-P energy: -45.751 tors. eta vs tors. theta energy: -72.082 Dist. restrs. and SS energy: 0.000 (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: 91 Temperature: 0.964286 Total energy: -854.128081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.128081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.128081 (E_RNA) where: Base-Base interactions energy: -593.311 where: short stacking energy: -263.947 Base-Backbone interact. energy: -1.589 local terms energy: -259.227833 where: bonds (distance) C4'-P energy: -55.980 bonds (distance) P-C4' energy: -53.962 flat angles C4'-P-C4' energy: -54.604 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -60.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.028571 Total energy: -710.371946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.371946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.371946 (E_RNA) where: Base-Base interactions energy: -469.507 where: short stacking energy: -215.712 Base-Backbone interact. energy: -0.062 local terms energy: -240.802823 where: bonds (distance) C4'-P energy: -57.285 bonds (distance) P-C4' energy: -53.026 flat angles C4'-P-C4' energy: -46.850 flat angles P-C4'-P energy: -41.974 tors. eta vs tors. theta energy: -41.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.092857 Total energy: -562.147809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.147809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.147809 (E_RNA) where: Base-Base interactions energy: -349.609 where: short stacking energy: -197.592 Base-Backbone interact. energy: -0.392 local terms energy: -212.146933 where: bonds (distance) C4'-P energy: -54.494 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -52.306 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -32.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.157143 Total energy: -519.267336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.267336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.267336 (E_RNA) where: Base-Base interactions energy: -310.756 where: short stacking energy: -166.850 Base-Backbone interact. energy: 3.409 local terms energy: -211.920214 where: bonds (distance) C4'-P energy: -50.302 bonds (distance) P-C4' energy: -57.685 flat angles C4'-P-C4' energy: -57.049 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -28.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.221429 Total energy: -373.217053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.217053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.217053 (E_RNA) where: Base-Base interactions energy: -208.271 where: short stacking energy: -112.093 Base-Backbone interact. energy: 0.338 local terms energy: -165.283312 where: bonds (distance) C4'-P energy: -55.739 bonds (distance) P-C4' energy: -54.750 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: 4.802 Dist. restrs. and SS energy: 0.000 (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: 91 Temperature: 1.285714 Total energy: -376.153467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.153467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.153467 (E_RNA) where: Base-Base interactions energy: -198.192 where: short stacking energy: -108.989 Base-Backbone interact. energy: 0.239 local terms energy: -178.200517 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -54.832 flat angles C4'-P-C4' energy: -50.175 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -4.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -253.086322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.086322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.086322 (E_RNA) where: Base-Base interactions energy: -122.621 where: short stacking energy: -69.849 Base-Backbone interact. energy: -0.895 local terms energy: -129.570020 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: 5.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -862.976167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.976167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.976167 (E_RNA) where: Base-Base interactions energy: -577.576 where: short stacking energy: -275.968 Base-Backbone interact. energy: -1.754 local terms energy: -283.645577 where: bonds (distance) C4'-P energy: -56.655 bonds (distance) P-C4' energy: -52.245 flat angles C4'-P-C4' energy: -63.690 flat angles P-C4'-P energy: -40.111 tors. eta vs tors. theta energy: -70.944 Dist. restrs. and SS energy: 0.000 (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: 92 Temperature: 0.964286 Total energy: -854.396938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.396938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.396938 (E_RNA) where: Base-Base interactions energy: -594.129 where: short stacking energy: -278.926 Base-Backbone interact. energy: -1.084 local terms energy: -259.183829 where: bonds (distance) C4'-P energy: -58.341 bonds (distance) P-C4' energy: -53.883 flat angles C4'-P-C4' energy: -52.873 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -62.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.028571 Total energy: -668.328476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.328476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.328476 (E_RNA) where: Base-Base interactions energy: -433.824 where: short stacking energy: -185.002 Base-Backbone interact. energy: 1.359 local terms energy: -235.863098 where: bonds (distance) C4'-P energy: -57.665 bonds (distance) P-C4' energy: -57.292 flat angles C4'-P-C4' energy: -53.682 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.092857 Total energy: -596.193591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.193591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.193591 (E_RNA) where: Base-Base interactions energy: -349.334 where: short stacking energy: -178.120 Base-Backbone interact. energy: -0.727 local terms energy: -246.133274 where: bonds (distance) C4'-P energy: -58.891 bonds (distance) P-C4' energy: -60.059 flat angles C4'-P-C4' energy: -53.220 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 0.000 (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: 92 Temperature: 1.157143 Total energy: -536.929543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.929543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.929543 (E_RNA) where: Base-Base interactions energy: -316.445 where: short stacking energy: -169.830 Base-Backbone interact. energy: -0.183 local terms energy: -220.301491 where: bonds (distance) C4'-P energy: -54.170 bonds (distance) P-C4' energy: -60.798 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -33.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.221429 Total energy: -371.704574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.704574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.704574 (E_RNA) where: Base-Base interactions energy: -185.293 where: short stacking energy: -104.834 Base-Backbone interact. energy: -0.104 local terms energy: -186.307356 where: bonds (distance) C4'-P energy: -50.418 bonds (distance) P-C4' energy: -50.453 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -35.590 tors. eta vs tors. theta energy: -1.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.285714 Total energy: -369.383527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.383527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.383527 (E_RNA) where: Base-Base interactions energy: -180.931 where: short stacking energy: -103.512 Base-Backbone interact. energy: 0.342 local terms energy: -188.794880 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -52.348 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -19.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -280.006949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.006949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.006949 (E_RNA) where: Base-Base interactions energy: -135.756 where: short stacking energy: -78.676 Base-Backbone interact. energy: 1.531 local terms energy: -145.781910 where: bonds (distance) C4'-P energy: -52.192 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: 5.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -873.518504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.518504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.518504 (E_RNA) where: Base-Base interactions energy: -567.161 where: short stacking energy: -278.867 Base-Backbone interact. energy: -0.147 local terms energy: -306.210048 where: bonds (distance) C4'-P energy: -60.561 bonds (distance) P-C4' energy: -65.891 flat angles C4'-P-C4' energy: -63.249 flat angles P-C4'-P energy: -44.088 tors. eta vs tors. theta energy: -72.421 Dist. restrs. and SS energy: 0.000 (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: 93 Temperature: 0.964286 Total energy: -830.605616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.605616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.605616 (E_RNA) where: Base-Base interactions energy: -547.718 where: short stacking energy: -251.369 Base-Backbone interact. energy: -1.899 local terms energy: -280.988967 where: bonds (distance) C4'-P energy: -61.196 bonds (distance) P-C4' energy: -56.885 flat angles C4'-P-C4' energy: -56.376 flat angles P-C4'-P energy: -44.039 tors. eta vs tors. theta energy: -62.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.028571 Total energy: -694.418690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.418690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.418690 (E_RNA) where: Base-Base interactions energy: -441.203 where: short stacking energy: -195.506 Base-Backbone interact. energy: -0.414 local terms energy: -252.802545 where: bonds (distance) C4'-P energy: -50.125 bonds (distance) P-C4' energy: -57.851 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -41.686 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.092857 Total energy: -574.566387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.566387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.566387 (E_RNA) where: Base-Base interactions energy: -316.711 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.358 local terms energy: -257.497682 where: bonds (distance) C4'-P energy: -60.512 bonds (distance) P-C4' energy: -58.141 flat angles C4'-P-C4' energy: -58.849 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: 0.000 (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: 93 Temperature: 1.157143 Total energy: -521.268082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.268082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.268082 (E_RNA) where: Base-Base interactions energy: -305.090 where: short stacking energy: -166.500 Base-Backbone interact. energy: -2.321 local terms energy: -213.857073 where: bonds (distance) C4'-P energy: -48.392 bonds (distance) P-C4' energy: -55.372 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -37.870 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: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.221429 Total energy: -400.332878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.332878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.332878 (E_RNA) where: Base-Base interactions energy: -221.281 where: short stacking energy: -117.850 Base-Backbone interact. energy: 1.839 local terms energy: -180.890898 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -57.533 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -15.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.285714 Total energy: -369.238571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.238571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.238571 (E_RNA) where: Base-Base interactions energy: -206.568 where: short stacking energy: -107.106 Base-Backbone interact. energy: -1.030 local terms energy: -161.640712 where: bonds (distance) C4'-P energy: -51.852 bonds (distance) P-C4' energy: -55.733 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: 1.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -348.457189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.457189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.457189 (E_RNA) where: Base-Base interactions energy: -191.810 where: short stacking energy: -105.680 Base-Backbone interact. energy: -0.814 local terms energy: -155.833133 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -52.308 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -5.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -892.982195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.982195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.982195 (E_RNA) where: Base-Base interactions energy: -592.995 where: short stacking energy: -283.437 Base-Backbone interact. energy: -2.042 local terms energy: -297.945088 where: bonds (distance) C4'-P energy: -58.763 bonds (distance) P-C4' energy: -60.204 flat angles C4'-P-C4' energy: -61.896 flat angles P-C4'-P energy: -43.372 tors. eta vs tors. theta energy: -73.711 Dist. restrs. and SS energy: 0.000 (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: 94 Temperature: 0.964286 Total energy: -856.237592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.237592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.237592 (E_RNA) where: Base-Base interactions energy: -584.476 where: short stacking energy: -269.336 Base-Backbone interact. energy: -0.988 local terms energy: -270.773834 where: bonds (distance) C4'-P energy: -54.875 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -60.251 flat angles P-C4'-P energy: -52.060 tors. eta vs tors. theta energy: -59.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.028571 Total energy: -691.305067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.305067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.305067 (E_RNA) where: Base-Base interactions energy: -453.357 where: short stacking energy: -196.215 Base-Backbone interact. energy: -0.172 local terms energy: -237.775602 where: bonds (distance) C4'-P energy: -61.481 bonds (distance) P-C4' energy: -61.802 flat angles C4'-P-C4' energy: -49.800 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -38.820 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: 8 ===================================== Write number: 94 Temperature: 1.092857 Total energy: -568.642692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.642692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.642692 (E_RNA) where: Base-Base interactions energy: -343.954 where: short stacking energy: -177.770 Base-Backbone interact. energy: 1.764 local terms energy: -226.452784 where: bonds (distance) C4'-P energy: -48.373 bonds (distance) P-C4' energy: -61.525 flat angles C4'-P-C4' energy: -54.290 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -35.579 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: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.157143 Total energy: -514.330218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.330218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.330218 (E_RNA) where: Base-Base interactions energy: -276.109 where: short stacking energy: -179.332 Base-Backbone interact. energy: -0.245 local terms energy: -237.976836 where: bonds (distance) C4'-P energy: -53.713 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -64.480 flat angles P-C4'-P energy: -35.383 tors. eta vs tors. theta energy: -42.708 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 94 Temperature: 1.221429 Total energy: -381.026254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.026254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.026254 (E_RNA) where: Base-Base interactions energy: -192.122 where: short stacking energy: -114.967 Base-Backbone interact. energy: -0.205 local terms energy: -188.699860 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -57.552 flat angles C4'-P-C4' energy: -52.898 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -17.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.285714 Total energy: -352.710402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.710402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.710402 (E_RNA) where: Base-Base interactions energy: -184.031 where: short stacking energy: -103.462 Base-Backbone interact. energy: 1.307 local terms energy: -169.986409 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -50.316 flat angles C4'-P-C4' energy: -47.100 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -5.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -303.559209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.559209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.559209 (E_RNA) where: Base-Base interactions energy: -142.795 where: short stacking energy: -91.791 Base-Backbone interact. energy: -1.933 local terms energy: -158.831754 where: bonds (distance) C4'-P energy: -46.380 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -3.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -864.362283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.362283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.362283 (E_RNA) where: Base-Base interactions energy: -566.137 where: short stacking energy: -272.984 Base-Backbone interact. energy: -0.527 local terms energy: -297.698382 where: bonds (distance) C4'-P energy: -56.087 bonds (distance) P-C4' energy: -58.859 flat angles C4'-P-C4' energy: -67.423 flat angles P-C4'-P energy: -40.858 tors. eta vs tors. theta energy: -74.471 Dist. restrs. and SS energy: 0.000 (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: 95 Temperature: 0.964286 Total energy: -848.879751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.879751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.879751 (E_RNA) where: Base-Base interactions energy: -587.535 where: short stacking energy: -262.381 Base-Backbone interact. energy: -1.802 local terms energy: -259.543001 where: bonds (distance) C4'-P energy: -57.519 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -54.706 flat angles P-C4'-P energy: -41.313 tors. eta vs tors. theta energy: -59.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.028571 Total energy: -723.204192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.204192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.204192 (E_RNA) where: Base-Base interactions energy: -476.768 where: short stacking energy: -212.569 Base-Backbone interact. energy: -1.407 local terms energy: -245.028875 where: bonds (distance) C4'-P energy: -52.302 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.092857 Total energy: -567.791777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.791777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.791777 (E_RNA) where: Base-Base interactions energy: -329.706 where: short stacking energy: -183.045 Base-Backbone interact. energy: -1.557 local terms energy: -236.528850 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -60.600 flat angles C4'-P-C4' energy: -55.200 flat angles P-C4'-P energy: -37.893 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 0.000 (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: 95 Temperature: 1.157143 Total energy: -526.794694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.794694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.794694 (E_RNA) where: Base-Base interactions energy: -319.743 where: short stacking energy: -162.909 Base-Backbone interact. energy: -1.231 local terms energy: -205.820660 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -52.703 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -32.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.221429 Total energy: -393.407355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.407355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.407355 (E_RNA) where: Base-Base interactions energy: -192.110 where: short stacking energy: -99.687 Base-Backbone interact. energy: -1.505 local terms energy: -199.792549 where: bonds (distance) C4'-P energy: -47.553 bonds (distance) P-C4' energy: -49.346 flat angles C4'-P-C4' energy: -51.334 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -15.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.285714 Total energy: -363.075159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.075159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.075159 (E_RNA) where: Base-Base interactions energy: -202.115 where: short stacking energy: -124.620 Base-Backbone interact. energy: -0.817 local terms energy: -160.143135 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -49.698 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -9.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -290.853465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.853465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.853465 (E_RNA) where: Base-Base interactions energy: -137.830 where: short stacking energy: -98.777 Base-Backbone interact. energy: -0.946 local terms energy: -153.157928 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -51.044 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: 6.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -881.898388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.898388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.898388 (E_RNA) where: Base-Base interactions energy: -582.901 where: short stacking energy: -284.786 Base-Backbone interact. energy: -1.201 local terms energy: -297.796435 where: bonds (distance) C4'-P energy: -54.854 bonds (distance) P-C4' energy: -61.796 flat angles C4'-P-C4' energy: -63.626 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -77.481 Dist. restrs. and SS energy: 0.000 (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: 96 Temperature: 0.964286 Total energy: -858.079964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.079964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.079964 (E_RNA) where: Base-Base interactions energy: -594.456 where: short stacking energy: -259.902 Base-Backbone interact. energy: -2.674 local terms energy: -260.949898 where: bonds (distance) C4'-P energy: -54.527 bonds (distance) P-C4' energy: -55.340 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -44.363 tors. eta vs tors. theta energy: -61.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.028571 Total energy: -715.037121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.037121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.037121 (E_RNA) where: Base-Base interactions energy: -481.475 where: short stacking energy: -221.381 Base-Backbone interact. energy: -0.733 local terms energy: -232.829730 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -54.324 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -45.452 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: 8 ===================================== Write number: 96 Temperature: 1.092857 Total energy: -594.159715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.159715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.159715 (E_RNA) where: Base-Base interactions energy: -361.816 where: short stacking energy: -210.976 Base-Backbone interact. energy: -0.733 local terms energy: -231.610971 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -60.252 flat angles C4'-P-C4' energy: -56.972 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.157143 Total energy: -556.249384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.249384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.249384 (E_RNA) where: Base-Base interactions energy: -343.489 where: short stacking energy: -179.718 Base-Backbone interact. energy: -0.975 local terms energy: -211.785413 where: bonds (distance) C4'-P energy: -60.890 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -38.300 tors. eta vs tors. theta energy: -32.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.221429 Total energy: -405.549813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.549813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.549813 (E_RNA) where: Base-Base interactions energy: -230.881 where: short stacking energy: -127.081 Base-Backbone interact. energy: -1.068 local terms energy: -173.600094 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -12.062 Dist. restrs. and SS energy: 0.000 (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: 96 Temperature: 1.285714 Total energy: -365.067710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.067710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.067710 (E_RNA) where: Base-Base interactions energy: -193.563 where: short stacking energy: -108.001 Base-Backbone interact. energy: -0.065 local terms energy: -171.439868 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -3.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -287.514333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.514333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.514333 (E_RNA) where: Base-Base interactions energy: -140.624 where: short stacking energy: -93.731 Base-Backbone interact. energy: -0.390 local terms energy: -146.500317 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -52.016 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: 5.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -890.412851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.412851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.412851 (E_RNA) where: Base-Base interactions energy: -594.337 where: short stacking energy: -288.876 Base-Backbone interact. energy: -0.629 local terms energy: -295.446432 where: bonds (distance) C4'-P energy: -53.259 bonds (distance) P-C4' energy: -59.929 flat angles C4'-P-C4' energy: -65.453 flat angles P-C4'-P energy: -39.311 tors. eta vs tors. theta energy: -77.495 Dist. restrs. and SS energy: 0.000 (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: 97 Temperature: 0.964286 Total energy: -879.358142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.358142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.358142 (E_RNA) where: Base-Base interactions energy: -602.606 where: short stacking energy: -266.492 Base-Backbone interact. energy: -1.459 local terms energy: -275.293712 where: bonds (distance) C4'-P energy: -51.733 bonds (distance) P-C4' energy: -56.754 flat angles C4'-P-C4' energy: -50.294 flat angles P-C4'-P energy: -51.412 tors. eta vs tors. theta energy: -65.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.028571 Total energy: -720.302035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.302035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.302035 (E_RNA) where: Base-Base interactions energy: -477.804 where: short stacking energy: -225.748 Base-Backbone interact. energy: -1.595 local terms energy: -240.902778 where: bonds (distance) C4'-P energy: -50.693 bonds (distance) P-C4' energy: -60.954 flat angles C4'-P-C4' energy: -51.640 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.092857 Total energy: -569.809162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.809162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.809162 (E_RNA) where: Base-Base interactions energy: -359.884 where: short stacking energy: -168.817 Base-Backbone interact. energy: -0.519 local terms energy: -209.406176 where: bonds (distance) C4'-P energy: -60.477 bonds (distance) P-C4' energy: -59.174 flat angles C4'-P-C4' energy: -45.445 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -20.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.157143 Total energy: -541.611290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.611290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.611290 (E_RNA) where: Base-Base interactions energy: -332.406 where: short stacking energy: -176.582 Base-Backbone interact. energy: -0.285 local terms energy: -208.921094 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -49.050 flat angles C4'-P-C4' energy: -60.850 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -43.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.221429 Total energy: -435.842684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.842684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.842684 (E_RNA) where: Base-Base interactions energy: -244.466 where: short stacking energy: -121.492 Base-Backbone interact. energy: 1.699 local terms energy: -193.076274 where: bonds (distance) C4'-P energy: -50.378 bonds (distance) P-C4' energy: -54.573 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -22.905 Dist. restrs. and SS energy: 0.000 (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: 97 Temperature: 1.285714 Total energy: -402.964173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.964173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.964173 (E_RNA) where: Base-Base interactions energy: -219.103 where: short stacking energy: -148.509 Base-Backbone interact. energy: -2.618 local terms energy: -181.243695 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -52.602 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -25.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -297.027688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.027688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.027688 (E_RNA) where: Base-Base interactions energy: -171.168 where: short stacking energy: -107.176 Base-Backbone interact. energy: -0.872 local terms energy: -124.987911 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: 5.952 Dist. restrs. and SS energy: 0.000 (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: 98 Temperature: 0.900000 Total energy: -884.047285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.047285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.047285 (E_RNA) where: Base-Base interactions energy: -606.084 where: short stacking energy: -265.980 Base-Backbone interact. energy: -1.616 local terms energy: -276.347156 where: bonds (distance) C4'-P energy: -51.662 bonds (distance) P-C4' energy: -55.688 flat angles C4'-P-C4' energy: -56.658 flat angles P-C4'-P energy: -45.277 tors. eta vs tors. theta energy: -67.062 Dist. restrs. and SS energy: 0.000 (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: 98 Temperature: 0.964286 Total energy: -857.727547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.727547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.727547 (E_RNA) where: Base-Base interactions energy: -562.768 where: short stacking energy: -269.303 Base-Backbone interact. energy: -0.395 local terms energy: -294.564699 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -62.910 flat angles C4'-P-C4' energy: -67.176 flat angles P-C4'-P energy: -48.472 tors. eta vs tors. theta energy: -70.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.028571 Total energy: -750.406321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.406321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.406321 (E_RNA) where: Base-Base interactions energy: -500.371 where: short stacking energy: -232.157 Base-Backbone interact. energy: -0.928 local terms energy: -249.107810 where: bonds (distance) C4'-P energy: -51.558 bonds (distance) P-C4' energy: -52.507 flat angles C4'-P-C4' energy: -60.224 flat angles P-C4'-P energy: -34.895 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.092857 Total energy: -557.624390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.624390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.624390 (E_RNA) where: Base-Base interactions energy: -342.682 where: short stacking energy: -170.242 Base-Backbone interact. energy: 2.107 local terms energy: -217.049837 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -55.938 flat angles C4'-P-C4' energy: -55.048 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -27.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.157143 Total energy: -523.189864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.189864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.189864 (E_RNA) where: Base-Base interactions energy: -310.559 where: short stacking energy: -166.311 Base-Backbone interact. energy: -0.803 local terms energy: -211.828134 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -56.971 flat angles C4'-P-C4' energy: -46.094 flat angles P-C4'-P energy: -36.012 tors. eta vs tors. theta energy: -27.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.221429 Total energy: -453.682605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.682605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.682605 (E_RNA) where: Base-Base interactions energy: -249.387 where: short stacking energy: -113.760 Base-Backbone interact. energy: 2.030 local terms energy: -206.325980 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -51.699 flat angles P-C4'-P energy: -41.052 tors. eta vs tors. theta energy: -25.914 Dist. restrs. and SS energy: 0.000 (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: 98 Temperature: 1.285714 Total energy: -406.332440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.332440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.332440 (E_RNA) where: Base-Base interactions energy: -223.861 where: short stacking energy: -130.045 Base-Backbone interact. energy: -1.754 local terms energy: -180.716744 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -46.044 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -18.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -274.555231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.555231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.555231 (E_RNA) where: Base-Base interactions energy: -129.816 where: short stacking energy: -60.355 Base-Backbone interact. energy: -1.219 local terms energy: -143.520056 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -46.497 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: 10.327 Dist. restrs. and SS energy: 0.000 (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: 99 Temperature: 0.900000 Total energy: -904.684912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.684912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.684912 (E_RNA) where: Base-Base interactions energy: -620.087 where: short stacking energy: -279.386 Base-Backbone interact. energy: -1.798 local terms energy: -282.799862 where: bonds (distance) C4'-P energy: -51.700 bonds (distance) P-C4' energy: -63.068 flat angles C4'-P-C4' energy: -60.600 flat angles P-C4'-P energy: -40.727 tors. eta vs tors. theta energy: -66.705 Dist. restrs. and SS energy: 0.000 (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: 99 Temperature: 0.964286 Total energy: -863.406960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.406960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.406960 (E_RNA) where: Base-Base interactions energy: -572.671 where: short stacking energy: -281.849 Base-Backbone interact. energy: -0.455 local terms energy: -290.280842 where: bonds (distance) C4'-P energy: -55.572 bonds (distance) P-C4' energy: -62.175 flat angles C4'-P-C4' energy: -60.214 flat angles P-C4'-P energy: -40.389 tors. eta vs tors. theta energy: -71.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.028571 Total energy: -713.559468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.559468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.559468 (E_RNA) where: Base-Base interactions energy: -458.171 where: short stacking energy: -222.330 Base-Backbone interact. energy: -0.919 local terms energy: -254.469382 where: bonds (distance) C4'-P energy: -52.457 bonds (distance) P-C4' energy: -65.694 flat angles C4'-P-C4' energy: -51.892 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -56.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.092857 Total energy: -552.090918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.090918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.090918 (E_RNA) where: Base-Base interactions energy: -333.080 where: short stacking energy: -151.223 Base-Backbone interact. energy: -2.124 local terms energy: -216.887339 where: bonds (distance) C4'-P energy: -51.640 bonds (distance) P-C4' energy: -56.598 flat angles C4'-P-C4' energy: -53.036 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -23.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.157143 Total energy: -566.685034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.685034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.685034 (E_RNA) where: Base-Base interactions energy: -352.920 where: short stacking energy: -189.959 Base-Backbone interact. energy: 0.642 local terms energy: -214.406300 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -51.779 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 99 Temperature: 1.221429 Total energy: -419.580125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.580125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.580125 (E_RNA) where: Base-Base interactions energy: -227.357 where: short stacking energy: -136.603 Base-Backbone interact. energy: 0.735 local terms energy: -192.957825 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -54.910 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -38.419 tors. eta vs tors. theta energy: -15.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.285714 Total energy: -426.537418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.537418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.537418 (E_RNA) where: Base-Base interactions energy: -241.707 where: short stacking energy: -125.052 Base-Backbone interact. energy: -0.031 local terms energy: -184.798761 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -52.595 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -11.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -291.609552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.609552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.609552 (E_RNA) where: Base-Base interactions energy: -148.307 where: short stacking energy: -89.457 Base-Backbone interact. energy: -0.398 local terms energy: -142.904346 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: 2.273 Dist. restrs. and SS energy: 0.000 (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: 100 Temperature: 0.900000 Total energy: -907.744609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.744609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.744609 (E_RNA) where: Base-Base interactions energy: -620.577 where: short stacking energy: -268.955 Base-Backbone interact. energy: -1.287 local terms energy: -285.881026 where: bonds (distance) C4'-P energy: -55.039 bonds (distance) P-C4' energy: -65.454 flat angles C4'-P-C4' energy: -58.630 flat angles P-C4'-P energy: -42.269 tors. eta vs tors. theta energy: -64.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.964286 Total energy: -865.286511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.286511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.286511 (E_RNA) where: Base-Base interactions energy: -573.596 where: short stacking energy: -284.280 Base-Backbone interact. energy: 0.440 local terms energy: -292.130792 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -55.978 flat angles C4'-P-C4' energy: -68.660 flat angles P-C4'-P energy: -45.881 tors. eta vs tors. theta energy: -79.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.028571 Total energy: -709.143946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.143946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.143946 (E_RNA) where: Base-Base interactions energy: -445.133 where: short stacking energy: -200.342 Base-Backbone interact. energy: -4.209 local terms energy: -259.801781 where: bonds (distance) C4'-P energy: -54.364 bonds (distance) P-C4' energy: -56.007 flat angles C4'-P-C4' energy: -56.398 flat angles P-C4'-P energy: -51.143 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.092857 Total energy: -578.027188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.027188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.027188 (E_RNA) where: Base-Base interactions energy: -341.242 where: short stacking energy: -168.751 Base-Backbone interact. energy: -1.321 local terms energy: -235.464322 where: bonds (distance) C4'-P energy: -55.386 bonds (distance) P-C4' energy: -61.667 flat angles C4'-P-C4' energy: -54.781 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -31.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.157143 Total energy: -589.290739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.290739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.290739 (E_RNA) where: Base-Base interactions energy: -372.687 where: short stacking energy: -204.939 Base-Backbone interact. energy: 0.598 local terms energy: -217.201511 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -50.549 flat angles C4'-P-C4' energy: -51.860 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 100 Temperature: 1.221429 Total energy: -390.975494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.975494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.975494 (E_RNA) where: Base-Base interactions energy: -217.273 where: short stacking energy: -101.185 Base-Backbone interact. energy: -0.072 local terms energy: -173.629920 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -2.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.285714 Total energy: -326.129337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.129337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.129337 (E_RNA) where: Base-Base interactions energy: -164.806 where: short stacking energy: -108.042 Base-Backbone interact. energy: -2.245 local terms energy: -159.078139 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -45.393 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -6.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -398.833821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.833821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.833821 (E_RNA) where: Base-Base interactions energy: -221.575 where: short stacking energy: -119.854 Base-Backbone interact. energy: -1.013 local terms energy: -176.246560 where: bonds (distance) C4'-P energy: -37.026 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -19.743 Dist. restrs. and SS energy: 0.000 (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: 101 Temperature: 0.900000 Total energy: -916.606736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.606736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.606736 (E_RNA) where: Base-Base interactions energy: -632.864 where: short stacking energy: -270.508 Base-Backbone interact. energy: 1.338 local terms energy: -285.081164 where: bonds (distance) C4'-P energy: -58.156 bonds (distance) P-C4' energy: -57.844 flat angles C4'-P-C4' energy: -58.361 flat angles P-C4'-P energy: -43.328 tors. eta vs tors. theta energy: -67.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.964286 Total energy: -869.176813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.176813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.176813 (E_RNA) where: Base-Base interactions energy: -583.213 where: short stacking energy: -273.057 Base-Backbone interact. energy: -0.390 local terms energy: -285.574039 where: bonds (distance) C4'-P energy: -52.480 bonds (distance) P-C4' energy: -56.814 flat angles C4'-P-C4' energy: -61.242 flat angles P-C4'-P energy: -40.716 tors. eta vs tors. theta energy: -74.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.028571 Total energy: -727.647027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.647027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.647027 (E_RNA) where: Base-Base interactions energy: -478.666 where: short stacking energy: -236.095 Base-Backbone interact. energy: 1.909 local terms energy: -250.890147 where: bonds (distance) C4'-P energy: -51.840 bonds (distance) P-C4' energy: -52.515 flat angles C4'-P-C4' energy: -55.065 flat angles P-C4'-P energy: -37.364 tors. eta vs tors. theta energy: -54.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.092857 Total energy: -603.008591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.008591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.008591 (E_RNA) where: Base-Base interactions energy: -369.062 where: short stacking energy: -182.942 Base-Backbone interact. energy: 0.271 local terms energy: -234.217913 where: bonds (distance) C4'-P energy: -53.831 bonds (distance) P-C4' energy: -61.342 flat angles C4'-P-C4' energy: -56.569 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 0.000 (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: 101 Temperature: 1.157143 Total energy: -549.930462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.930462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.930462 (E_RNA) where: Base-Base interactions energy: -343.691 where: short stacking energy: -163.529 Base-Backbone interact. energy: -0.504 local terms energy: -205.735353 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -55.072 flat angles C4'-P-C4' energy: -46.960 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -25.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.221429 Total energy: -428.529848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.529848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.529848 (E_RNA) where: Base-Base interactions energy: -253.027 where: short stacking energy: -110.277 Base-Backbone interact. energy: 2.420 local terms energy: -177.922782 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -49.597 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -4.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.285714 Total energy: -330.130426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.130426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.130426 (E_RNA) where: Base-Base interactions energy: -153.239 where: short stacking energy: -91.912 Base-Backbone interact. energy: -0.622 local terms energy: -176.268963 where: bonds (distance) C4'-P energy: -50.615 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -3.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -368.337290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.337290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.337290 (E_RNA) where: Base-Base interactions energy: -194.764 where: short stacking energy: -91.077 Base-Backbone interact. energy: -1.751 local terms energy: -171.822016 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -46.047 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -42.738 tors. eta vs tors. theta energy: -2.713 Dist. restrs. and SS energy: 0.000 (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: 102 Temperature: 0.900000 Total energy: -933.935163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.935163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.935163 (E_RNA) where: Base-Base interactions energy: -648.109 where: short stacking energy: -272.202 Base-Backbone interact. energy: -1.505 local terms energy: -284.321806 where: bonds (distance) C4'-P energy: -55.584 bonds (distance) P-C4' energy: -55.844 flat angles C4'-P-C4' energy: -57.313 flat angles P-C4'-P energy: -49.286 tors. eta vs tors. theta energy: -66.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.964286 Total energy: -853.144946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.144946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.144946 (E_RNA) where: Base-Base interactions energy: -571.894 where: short stacking energy: -278.342 Base-Backbone interact. energy: -1.364 local terms energy: -279.887371 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -60.191 flat angles C4'-P-C4' energy: -50.808 flat angles P-C4'-P energy: -46.394 tors. eta vs tors. theta energy: -78.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.028571 Total energy: -723.304984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.304984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.304984 (E_RNA) where: Base-Base interactions energy: -456.102 where: short stacking energy: -212.156 Base-Backbone interact. energy: -2.371 local terms energy: -264.832186 where: bonds (distance) C4'-P energy: -51.264 bonds (distance) P-C4' energy: -60.190 flat angles C4'-P-C4' energy: -56.209 flat angles P-C4'-P energy: -40.478 tors. eta vs tors. theta energy: -56.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.092857 Total energy: -614.044478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.044478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.044478 (E_RNA) where: Base-Base interactions energy: -360.969 where: short stacking energy: -202.627 Base-Backbone interact. energy: 0.382 local terms energy: -253.457527 where: bonds (distance) C4'-P energy: -58.802 bonds (distance) P-C4' energy: -53.334 flat angles C4'-P-C4' energy: -60.096 flat angles P-C4'-P energy: -34.138 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.000 (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: 102 Temperature: 1.157143 Total energy: -531.396270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.396270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.396270 (E_RNA) where: Base-Base interactions energy: -325.534 where: short stacking energy: -148.329 Base-Backbone interact. energy: 3.012 local terms energy: -208.873545 where: bonds (distance) C4'-P energy: -55.066 bonds (distance) P-C4' energy: -57.429 flat angles C4'-P-C4' energy: -38.024 flat angles P-C4'-P energy: -37.309 tors. eta vs tors. theta energy: -21.046 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 102 Temperature: 1.221429 Total energy: -494.960070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.960070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.960070 (E_RNA) where: Base-Base interactions energy: -275.278 where: short stacking energy: -140.251 Base-Backbone interact. energy: -1.247 local terms energy: -218.435452 where: bonds (distance) C4'-P energy: -55.773 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -50.397 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.285714 Total energy: -432.379137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.379137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.379137 (E_RNA) where: Base-Base interactions energy: -265.400 where: short stacking energy: -129.241 Base-Backbone interact. energy: 0.424 local terms energy: -167.403031 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -58.322 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -13.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -297.093889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.093889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.093889 (E_RNA) where: Base-Base interactions energy: -135.004 where: short stacking energy: -66.941 Base-Backbone interact. energy: -0.740 local terms energy: -161.349919 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -59.674 flat angles C4'-P-C4' energy: -55.119 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: 10.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -914.725524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.725524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.725524 (E_RNA) where: Base-Base interactions energy: -627.447 where: short stacking energy: -272.769 Base-Backbone interact. energy: -0.986 local terms energy: -286.292439 where: bonds (distance) C4'-P energy: -58.166 bonds (distance) P-C4' energy: -57.518 flat angles C4'-P-C4' energy: -60.874 flat angles P-C4'-P energy: -44.638 tors. eta vs tors. theta energy: -65.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.964286 Total energy: -871.319808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.319808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.319808 (E_RNA) where: Base-Base interactions energy: -583.802 where: short stacking energy: -275.474 Base-Backbone interact. energy: -0.654 local terms energy: -286.863912 where: bonds (distance) C4'-P energy: -63.594 bonds (distance) P-C4' energy: -53.657 flat angles C4'-P-C4' energy: -58.504 flat angles P-C4'-P energy: -38.267 tors. eta vs tors. theta energy: -72.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.028571 Total energy: -697.237981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.237981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.237981 (E_RNA) where: Base-Base interactions energy: -451.466 where: short stacking energy: -212.458 Base-Backbone interact. energy: -1.560 local terms energy: -244.211545 where: bonds (distance) C4'-P energy: -52.650 bonds (distance) P-C4' energy: -52.571 flat angles C4'-P-C4' energy: -55.780 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.092857 Total energy: -587.844456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.844456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.844456 (E_RNA) where: Base-Base interactions energy: -378.794 where: short stacking energy: -157.628 Base-Backbone interact. energy: -0.631 local terms energy: -208.419094 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -55.689 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -21.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.157143 Total energy: -603.220632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.220632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.220632 (E_RNA) where: Base-Base interactions energy: -361.452 where: short stacking energy: -189.444 Base-Backbone interact. energy: 1.274 local terms energy: -243.042736 where: bonds (distance) C4'-P energy: -51.845 bonds (distance) P-C4' energy: -54.009 flat angles C4'-P-C4' energy: -57.237 flat angles P-C4'-P energy: -45.094 tors. eta vs tors. theta energy: -34.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.221429 Total energy: -467.982078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.982078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.982078 (E_RNA) where: Base-Base interactions energy: -282.030 where: short stacking energy: -165.481 Base-Backbone interact. energy: 1.086 local terms energy: -187.038062 where: bonds (distance) C4'-P energy: -48.297 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -44.962 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -25.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.285714 Total energy: -389.692172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.692172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.692172 (E_RNA) where: Base-Base interactions energy: -223.229 where: short stacking energy: -119.314 Base-Backbone interact. energy: 1.857 local terms energy: -168.319559 where: bonds (distance) C4'-P energy: -49.240 bonds (distance) P-C4' energy: -50.383 flat angles C4'-P-C4' energy: -41.603 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -14.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -297.453119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.453119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.453119 (E_RNA) where: Base-Base interactions energy: -136.841 where: short stacking energy: -77.869 Base-Backbone interact. energy: -1.922 local terms energy: -158.690156 where: bonds (distance) C4'-P energy: -51.748 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: 15.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -917.382684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.382684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.382684 (E_RNA) where: Base-Base interactions energy: -639.863 where: short stacking energy: -280.887 Base-Backbone interact. energy: -1.136 local terms energy: -276.692282 where: bonds (distance) C4'-P energy: -56.378 bonds (distance) P-C4' energy: -52.533 flat angles C4'-P-C4' energy: -49.649 flat angles P-C4'-P energy: -45.873 tors. eta vs tors. theta energy: -72.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.964286 Total energy: -869.239247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.239247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.239247 (E_RNA) where: Base-Base interactions energy: -590.785 where: short stacking energy: -276.612 Base-Backbone interact. energy: -0.666 local terms energy: -277.788568 where: bonds (distance) C4'-P energy: -59.159 bonds (distance) P-C4' energy: -57.577 flat angles C4'-P-C4' energy: -60.563 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -67.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.028571 Total energy: -690.327864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.327864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.327864 (E_RNA) where: Base-Base interactions energy: -442.683 where: short stacking energy: -214.142 Base-Backbone interact. energy: -3.166 local terms energy: -244.478146 where: bonds (distance) C4'-P energy: -55.432 bonds (distance) P-C4' energy: -57.411 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.092857 Total energy: -600.019200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.019200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.019200 (E_RNA) where: Base-Base interactions energy: -375.420 where: short stacking energy: -165.019 Base-Backbone interact. energy: -2.803 local terms energy: -221.795837 where: bonds (distance) C4'-P energy: -55.244 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -39.592 tors. eta vs tors. theta energy: -29.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.157143 Total energy: -542.518323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.518323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.518323 (E_RNA) where: Base-Base interactions energy: -325.881 where: short stacking energy: -165.977 Base-Backbone interact. energy: -0.785 local terms energy: -215.852095 where: bonds (distance) C4'-P energy: -47.368 bonds (distance) P-C4' energy: -62.865 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -35.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.221429 Total energy: -412.571358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.571358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.571358 (E_RNA) where: Base-Base interactions energy: -238.162 where: short stacking energy: -134.739 Base-Backbone interact. energy: -1.156 local terms energy: -173.253357 where: bonds (distance) C4'-P energy: -50.587 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -11.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.285714 Total energy: -350.868786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.868786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.868786 (E_RNA) where: Base-Base interactions energy: -179.787 where: short stacking energy: -106.003 Base-Backbone interact. energy: -1.850 local terms energy: -169.232266 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -6.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -301.277764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.277764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.277764 (E_RNA) where: Base-Base interactions energy: -138.027 where: short stacking energy: -72.029 Base-Backbone interact. energy: -1.867 local terms energy: -161.383792 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: 2.338 Dist. restrs. and SS energy: 0.000 (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: 105 Temperature: 0.900000 Total energy: -893.511941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.511941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.511941 (E_RNA) where: Base-Base interactions energy: -620.955 where: short stacking energy: -269.831 Base-Backbone interact. energy: -2.643 local terms energy: -269.913492 where: bonds (distance) C4'-P energy: -48.267 bonds (distance) P-C4' energy: -53.137 flat angles C4'-P-C4' energy: -58.875 flat angles P-C4'-P energy: -46.024 tors. eta vs tors. theta energy: -63.610 Dist. restrs. and SS energy: 0.000 (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: 105 Temperature: 0.964286 Total energy: -871.756500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.756500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.756500 (E_RNA) where: Base-Base interactions energy: -585.583 where: short stacking energy: -288.060 Base-Backbone interact. energy: -0.491 local terms energy: -285.682134 where: bonds (distance) C4'-P energy: -50.256 bonds (distance) P-C4' energy: -61.902 flat angles C4'-P-C4' energy: -50.761 flat angles P-C4'-P energy: -44.083 tors. eta vs tors. theta energy: -78.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.028571 Total energy: -693.698452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.698452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.698452 (E_RNA) where: Base-Base interactions energy: -451.741 where: short stacking energy: -213.580 Base-Backbone interact. energy: 0.732 local terms energy: -242.689534 where: bonds (distance) C4'-P energy: -56.884 bonds (distance) P-C4' energy: -58.851 flat angles C4'-P-C4' energy: -51.264 flat angles P-C4'-P energy: -35.964 tors. eta vs tors. theta energy: -39.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.092857 Total energy: -587.169198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.169198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.169198 (E_RNA) where: Base-Base interactions energy: -383.719 where: short stacking energy: -164.768 Base-Backbone interact. energy: -2.112 local terms energy: -201.338403 where: bonds (distance) C4'-P energy: -53.979 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -57.141 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -29.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.157143 Total energy: -523.567366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.567366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.567366 (E_RNA) where: Base-Base interactions energy: -322.185 where: short stacking energy: -161.250 Base-Backbone interact. energy: 5.274 local terms energy: -206.655792 where: bonds (distance) C4'-P energy: -51.758 bonds (distance) P-C4' energy: -50.673 flat angles C4'-P-C4' energy: -47.240 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -31.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.221429 Total energy: -392.508044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.508044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.508044 (E_RNA) where: Base-Base interactions energy: -204.682 where: short stacking energy: -113.708 Base-Backbone interact. energy: -0.731 local terms energy: -187.094983 where: bonds (distance) C4'-P energy: -54.792 bonds (distance) P-C4' energy: -51.917 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -13.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.285714 Total energy: -394.515742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.515742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.515742 (E_RNA) where: Base-Base interactions energy: -213.185 where: short stacking energy: -123.027 Base-Backbone interact. energy: -0.180 local terms energy: -181.150352 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -57.368 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -11.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -320.955132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.955132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.955132 (E_RNA) where: Base-Base interactions energy: -157.059 where: short stacking energy: -92.100 Base-Backbone interact. energy: -0.469 local terms energy: -163.427606 where: bonds (distance) C4'-P energy: -52.237 bonds (distance) P-C4' energy: -57.524 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: 3.475 Dist. restrs. and SS energy: 0.000 (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: 106 Temperature: 0.900000 Total energy: -913.863643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.863643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.863643 (E_RNA) where: Base-Base interactions energy: -628.042 where: short stacking energy: -263.803 Base-Backbone interact. energy: 0.003 local terms energy: -285.824217 where: bonds (distance) C4'-P energy: -60.422 bonds (distance) P-C4' energy: -63.551 flat angles C4'-P-C4' energy: -54.691 flat angles P-C4'-P energy: -45.573 tors. eta vs tors. theta energy: -61.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.964286 Total energy: -883.302477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.302477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.302477 (E_RNA) where: Base-Base interactions energy: -590.654 where: short stacking energy: -288.552 Base-Backbone interact. energy: -1.486 local terms energy: -291.162258 where: bonds (distance) C4'-P energy: -56.733 bonds (distance) P-C4' energy: -54.261 flat angles C4'-P-C4' energy: -60.476 flat angles P-C4'-P energy: -37.868 tors. eta vs tors. theta energy: -81.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.028571 Total energy: -702.659266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.659266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.659266 (E_RNA) where: Base-Base interactions energy: -452.152 where: short stacking energy: -213.208 Base-Backbone interact. energy: 0.305 local terms energy: -250.811922 where: bonds (distance) C4'-P energy: -50.784 bonds (distance) P-C4' energy: -62.215 flat angles C4'-P-C4' energy: -55.028 flat angles P-C4'-P energy: -38.835 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.092857 Total energy: -586.830542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.830542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.830542 (E_RNA) where: Base-Base interactions energy: -363.717 where: short stacking energy: -160.948 Base-Backbone interact. energy: -1.535 local terms energy: -221.578620 where: bonds (distance) C4'-P energy: -54.882 bonds (distance) P-C4' energy: -56.123 flat angles C4'-P-C4' energy: -54.427 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -30.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.157143 Total energy: -534.724172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.724172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.724172 (E_RNA) where: Base-Base interactions energy: -328.049 where: short stacking energy: -169.855 Base-Backbone interact. energy: -2.294 local terms energy: -204.380390 where: bonds (distance) C4'-P energy: -48.031 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -55.265 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -18.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.221429 Total energy: -397.155516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.155516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.155516 (E_RNA) where: Base-Base interactions energy: -210.117 where: short stacking energy: -123.436 Base-Backbone interact. energy: -1.166 local terms energy: -185.872064 where: bonds (distance) C4'-P energy: -59.207 bonds (distance) P-C4' energy: -50.632 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -16.559 Dist. restrs. and SS energy: 0.000 (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: 106 Temperature: 1.285714 Total energy: -362.819103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.819103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.819103 (E_RNA) where: Base-Base interactions energy: -182.342 where: short stacking energy: -94.014 Base-Backbone interact. energy: -0.283 local terms energy: -180.194804 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -57.764 flat angles C4'-P-C4' energy: -51.739 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -1.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -315.130191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.130191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.130191 (E_RNA) where: Base-Base interactions energy: -146.352 where: short stacking energy: -94.303 Base-Backbone interact. energy: -0.003 local terms energy: -168.775402 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -41.648 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -4.665 Dist. restrs. and SS energy: 0.000 (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: 107 Temperature: 0.900000 Total energy: -912.680805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.680805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.680805 (E_RNA) where: Base-Base interactions energy: -616.276 where: short stacking energy: -276.304 Base-Backbone interact. energy: -1.304 local terms energy: -295.100805 where: bonds (distance) C4'-P energy: -59.651 bonds (distance) P-C4' energy: -66.590 flat angles C4'-P-C4' energy: -56.036 flat angles P-C4'-P energy: -44.107 tors. eta vs tors. theta energy: -68.718 Dist. restrs. and SS energy: 0.000 (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: 107 Temperature: 0.964286 Total energy: -877.450714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.450714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.450714 (E_RNA) where: Base-Base interactions energy: -592.285 where: short stacking energy: -296.474 Base-Backbone interact. energy: -0.883 local terms energy: -284.283005 where: bonds (distance) C4'-P energy: -50.758 bonds (distance) P-C4' energy: -54.489 flat angles C4'-P-C4' energy: -62.272 flat angles P-C4'-P energy: -37.004 tors. eta vs tors. theta energy: -79.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.028571 Total energy: -703.587588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.587588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.587588 (E_RNA) where: Base-Base interactions energy: -452.134 where: short stacking energy: -215.392 Base-Backbone interact. energy: -0.677 local terms energy: -250.776023 where: bonds (distance) C4'-P energy: -60.521 bonds (distance) P-C4' energy: -61.843 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -43.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.092857 Total energy: -557.362434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.362434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.362434 (E_RNA) where: Base-Base interactions energy: -337.479 where: short stacking energy: -140.701 Base-Backbone interact. energy: -1.446 local terms energy: -218.437828 where: bonds (distance) C4'-P energy: -52.569 bonds (distance) P-C4' energy: -48.009 flat angles C4'-P-C4' energy: -54.127 flat angles P-C4'-P energy: -39.828 tors. eta vs tors. theta energy: -23.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.157143 Total energy: -550.132759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.132759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.132759 (E_RNA) where: Base-Base interactions energy: -337.980 where: short stacking energy: -163.887 Base-Backbone interact. energy: -1.420 local terms energy: -210.733420 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -60.792 flat angles C4'-P-C4' energy: -56.936 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -20.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.221429 Total energy: -389.650869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.650869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.650869 (E_RNA) where: Base-Base interactions energy: -203.534 where: short stacking energy: -108.826 Base-Backbone interact. energy: -1.113 local terms energy: -185.003529 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -52.231 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -11.758 Dist. restrs. and SS energy: 0.000 (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: 107 Temperature: 1.285714 Total energy: -358.616384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.616384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.616384 (E_RNA) where: Base-Base interactions energy: -186.821 where: short stacking energy: -104.215 Base-Backbone interact. energy: -1.507 local terms energy: -170.287620 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -52.638 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -4.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -273.402938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.402938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.402938 (E_RNA) where: Base-Base interactions energy: -132.238 where: short stacking energy: -81.146 Base-Backbone interact. energy: 7.264 local terms energy: -148.429071 where: bonds (distance) C4'-P energy: -48.171 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: 10.911 Dist. restrs. and SS energy: 0.000 (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: 108 Temperature: 0.900000 Total energy: -900.178837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.178837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.178837 (E_RNA) where: Base-Base interactions energy: -631.411 where: short stacking energy: -272.484 Base-Backbone interact. energy: -2.396 local terms energy: -266.372414 where: bonds (distance) C4'-P energy: -50.799 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -55.672 flat angles P-C4'-P energy: -43.887 tors. eta vs tors. theta energy: -70.416 Dist. restrs. and SS energy: 0.000 (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: 108 Temperature: 0.964286 Total energy: -876.331142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.331142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.331142 (E_RNA) where: Base-Base interactions energy: -581.723 where: short stacking energy: -278.967 Base-Backbone interact. energy: -5.797 local terms energy: -288.811579 where: bonds (distance) C4'-P energy: -48.911 bonds (distance) P-C4' energy: -53.400 flat angles C4'-P-C4' energy: -64.479 flat angles P-C4'-P energy: -44.878 tors. eta vs tors. theta energy: -77.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.028571 Total energy: -705.823277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.823277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.823277 (E_RNA) where: Base-Base interactions energy: -466.876 where: short stacking energy: -226.206 Base-Backbone interact. energy: -0.512 local terms energy: -238.435523 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -54.354 flat angles C4'-P-C4' energy: -56.067 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.092857 Total energy: -623.589950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.589950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.589950 (E_RNA) where: Base-Base interactions energy: -421.979 where: short stacking energy: -175.917 Base-Backbone interact. energy: -0.946 local terms energy: -200.664719 where: bonds (distance) C4'-P energy: -51.033 bonds (distance) P-C4' energy: -49.024 flat angles C4'-P-C4' energy: -52.770 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -30.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.157143 Total energy: -578.030899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.030899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.030899 (E_RNA) where: Base-Base interactions energy: -360.078 where: short stacking energy: -174.627 Base-Backbone interact. energy: 0.017 local terms energy: -217.970058 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -49.868 flat angles P-C4'-P energy: -38.166 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.221429 Total energy: -412.823884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.823884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.823884 (E_RNA) where: Base-Base interactions energy: -220.463 where: short stacking energy: -109.037 Base-Backbone interact. energy: -1.692 local terms energy: -190.668661 where: bonds (distance) C4'-P energy: -54.912 bonds (distance) P-C4' energy: -52.764 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -38.655 tors. eta vs tors. theta energy: -6.422 Dist. restrs. and SS energy: 0.000 (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: 108 Temperature: 1.285714 Total energy: -365.306937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.306937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.306937 (E_RNA) where: Base-Base interactions energy: -191.380 where: short stacking energy: -105.353 Base-Backbone interact. energy: -0.762 local terms energy: -173.165244 where: bonds (distance) C4'-P energy: -54.123 bonds (distance) P-C4' energy: -51.547 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -2.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -308.985370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.985370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.985370 (E_RNA) where: Base-Base interactions energy: -153.946 where: short stacking energy: -83.837 Base-Backbone interact. energy: -1.263 local terms energy: -158.627845 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -55.146 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: 5.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.851 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -902.158980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.158980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.158980 (E_RNA) where: Base-Base interactions energy: -621.976 where: short stacking energy: -284.405 Base-Backbone interact. energy: -1.100 local terms energy: -279.083572 where: bonds (distance) C4'-P energy: -51.048 bonds (distance) P-C4' energy: -55.326 flat angles C4'-P-C4' energy: -57.826 flat angles P-C4'-P energy: -45.706 tors. eta vs tors. theta energy: -69.178 Dist. restrs. and SS energy: 0.000 (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: 109 Temperature: 0.964286 Total energy: -874.137755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.137755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.137755 (E_RNA) where: Base-Base interactions energy: -595.648 where: short stacking energy: -284.478 Base-Backbone interact. energy: -2.151 local terms energy: -276.339042 where: bonds (distance) C4'-P energy: -53.012 bonds (distance) P-C4' energy: -55.764 flat angles C4'-P-C4' energy: -61.612 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -73.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.028571 Total energy: -713.657487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.657487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.657487 (E_RNA) where: Base-Base interactions energy: -469.838 where: short stacking energy: -242.255 Base-Backbone interact. energy: 3.473 local terms energy: -247.292243 where: bonds (distance) C4'-P energy: -56.125 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -51.618 flat angles P-C4'-P energy: -42.033 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.092857 Total energy: -583.776013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.776013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.776013 (E_RNA) where: Base-Base interactions energy: -361.326 where: short stacking energy: -189.605 Base-Backbone interact. energy: 0.882 local terms energy: -223.331879 where: bonds (distance) C4'-P energy: -53.520 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -42.898 tors. eta vs tors. theta energy: -31.275 Dist. restrs. and SS energy: 0.000 (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: 109 Temperature: 1.157143 Total energy: -584.712065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.712065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.712065 (E_RNA) where: Base-Base interactions energy: -389.746 where: short stacking energy: -164.752 Base-Backbone interact. energy: -2.081 local terms energy: -192.884819 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -28.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.221429 Total energy: -408.295735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.295735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.295735 (E_RNA) where: Base-Base interactions energy: -219.126 where: short stacking energy: -129.280 Base-Backbone interact. energy: -0.569 local terms energy: -188.600751 where: bonds (distance) C4'-P energy: -56.177 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -35.515 tors. eta vs tors. theta energy: -6.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.285714 Total energy: -398.599713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.599713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.599713 (E_RNA) where: Base-Base interactions energy: -237.949 where: short stacking energy: -128.654 Base-Backbone interact. energy: -1.043 local terms energy: -159.607379 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -11.947 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: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -310.162293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.162293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.162293 (E_RNA) where: Base-Base interactions energy: -163.443 where: short stacking energy: -87.226 Base-Backbone interact. energy: -0.001 local terms energy: -146.717603 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: 7.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -902.182152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.182152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.182152 (E_RNA) where: Base-Base interactions energy: -630.764 where: short stacking energy: -271.559 Base-Backbone interact. energy: -1.964 local terms energy: -269.453721 where: bonds (distance) C4'-P energy: -58.884 bonds (distance) P-C4' energy: -53.469 flat angles C4'-P-C4' energy: -55.582 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -65.995 Dist. restrs. and SS energy: 0.000 (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: 110 Temperature: 0.964286 Total energy: -862.415041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.415041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.415041 (E_RNA) where: Base-Base interactions energy: -569.734 where: short stacking energy: -273.161 Base-Backbone interact. energy: 1.659 local terms energy: -294.339991 where: bonds (distance) C4'-P energy: -55.086 bonds (distance) P-C4' energy: -57.479 flat angles C4'-P-C4' energy: -60.577 flat angles P-C4'-P energy: -41.727 tors. eta vs tors. theta energy: -79.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.028571 Total energy: -727.252224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.252224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.252224 (E_RNA) where: Base-Base interactions energy: -469.146 where: short stacking energy: -233.789 Base-Backbone interact. energy: -0.163 local terms energy: -257.943704 where: bonds (distance) C4'-P energy: -49.376 bonds (distance) P-C4' energy: -58.679 flat angles C4'-P-C4' energy: -59.099 flat angles P-C4'-P energy: -35.404 tors. eta vs tors. theta energy: -55.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.092857 Total energy: -596.870108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.870108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.870108 (E_RNA) where: Base-Base interactions energy: -353.930 where: short stacking energy: -182.658 Base-Backbone interact. energy: -0.985 local terms energy: -241.955198 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -62.593 flat angles C4'-P-C4' energy: -53.004 flat angles P-C4'-P energy: -38.617 tors. eta vs tors. theta energy: -40.703 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: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.157143 Total energy: -570.256947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.256947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.256947 (E_RNA) where: Base-Base interactions energy: -365.718 where: short stacking energy: -186.460 Base-Backbone interact. energy: 4.776 local terms energy: -209.315286 where: bonds (distance) C4'-P energy: -58.727 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.221429 Total energy: -407.367246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.367246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.367246 (E_RNA) where: Base-Base interactions energy: -224.414 where: short stacking energy: -116.219 Base-Backbone interact. energy: 1.235 local terms energy: -184.188396 where: bonds (distance) C4'-P energy: -53.622 bonds (distance) P-C4' energy: -56.137 flat angles C4'-P-C4' energy: -42.626 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -4.775 Dist. restrs. and SS energy: 0.000 (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: 110 Temperature: 1.285714 Total energy: -400.478860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.478860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.478860 (E_RNA) where: Base-Base interactions energy: -220.093 where: short stacking energy: -113.294 Base-Backbone interact. energy: 0.986 local terms energy: -181.371150 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -57.851 flat angles C4'-P-C4' energy: -41.745 flat angles P-C4'-P energy: -31.863 tors. eta vs tors. theta energy: -6.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -298.128381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.128381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.128381 (E_RNA) where: Base-Base interactions energy: -150.310 where: short stacking energy: -93.958 Base-Backbone interact. energy: 0.513 local terms energy: -148.332145 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -55.885 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: 4.337 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: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -932.136533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.136533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.136533 (E_RNA) where: Base-Base interactions energy: -641.985 where: short stacking energy: -279.866 Base-Backbone interact. energy: -1.502 local terms energy: -288.649312 where: bonds (distance) C4'-P energy: -55.713 bonds (distance) P-C4' energy: -59.232 flat angles C4'-P-C4' energy: -63.187 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -72.124 Dist. restrs. and SS energy: 0.000 (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: 111 Temperature: 0.964286 Total energy: -885.771909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.771909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.771909 (E_RNA) where: Base-Base interactions energy: -606.557 where: short stacking energy: -292.856 Base-Backbone interact. energy: -1.356 local terms energy: -277.858652 where: bonds (distance) C4'-P energy: -52.510 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -61.334 flat angles P-C4'-P energy: -47.703 tors. eta vs tors. theta energy: -74.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.028571 Total energy: -725.949106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.949106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.949106 (E_RNA) where: Base-Base interactions energy: -492.516 where: short stacking energy: -240.623 Base-Backbone interact. energy: -0.515 local terms energy: -232.918096 where: bonds (distance) C4'-P energy: -48.503 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.092857 Total energy: -586.064762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.064762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.064762 (E_RNA) where: Base-Base interactions energy: -369.012 where: short stacking energy: -181.523 Base-Backbone interact. energy: -3.099 local terms energy: -213.954153 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -50.109 flat angles C4'-P-C4' energy: -54.092 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -41.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.157143 Total energy: -556.837500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.837500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.837500 (E_RNA) where: Base-Base interactions energy: -343.903 where: short stacking energy: -181.611 Base-Backbone interact. energy: -0.414 local terms energy: -212.521047 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -50.410 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -37.650 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.221429 Total energy: -385.901535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.901535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.901535 (E_RNA) where: Base-Base interactions energy: -208.027 where: short stacking energy: -92.872 Base-Backbone interact. energy: -0.033 local terms energy: -177.841065 where: bonds (distance) C4'-P energy: -47.034 bonds (distance) P-C4' energy: -57.107 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -8.701 Dist. restrs. and SS energy: 0.000 (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: 111 Temperature: 1.285714 Total energy: -407.272608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.272608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.272608 (E_RNA) where: Base-Base interactions energy: -211.410 where: short stacking energy: -105.796 Base-Backbone interact. energy: -0.782 local terms energy: -195.080502 where: bonds (distance) C4'-P energy: -50.706 bonds (distance) P-C4' energy: -52.321 flat angles C4'-P-C4' energy: -49.635 flat angles P-C4'-P energy: -37.824 tors. eta vs tors. theta energy: -4.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -297.237786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.237786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.237786 (E_RNA) where: Base-Base interactions energy: -146.042 where: short stacking energy: -96.103 Base-Backbone interact. energy: 0.019 local terms energy: -151.215266 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -45.289 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: 4.762 Dist. restrs. and SS energy: 0.000 (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: 112 Temperature: 0.900000 Total energy: -936.291515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.291515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.291515 (E_RNA) where: Base-Base interactions energy: -644.246 where: short stacking energy: -285.833 Base-Backbone interact. energy: -2.237 local terms energy: -289.807999 where: bonds (distance) C4'-P energy: -60.572 bonds (distance) P-C4' energy: -60.043 flat angles C4'-P-C4' energy: -58.913 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -72.386 Dist. restrs. and SS energy: 0.000 (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: 112 Temperature: 0.964286 Total energy: -867.252317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.252317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.252317 (E_RNA) where: Base-Base interactions energy: -581.600 where: short stacking energy: -284.900 Base-Backbone interact. energy: -1.367 local terms energy: -284.284795 where: bonds (distance) C4'-P energy: -56.584 bonds (distance) P-C4' energy: -59.220 flat angles C4'-P-C4' energy: -52.626 flat angles P-C4'-P energy: -38.553 tors. eta vs tors. theta energy: -77.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.028571 Total energy: -729.133557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.133557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.133557 (E_RNA) where: Base-Base interactions energy: -482.106 where: short stacking energy: -228.637 Base-Backbone interact. energy: 0.204 local terms energy: -247.231535 where: bonds (distance) C4'-P energy: -50.288 bonds (distance) P-C4' energy: -52.923 flat angles C4'-P-C4' energy: -52.652 flat angles P-C4'-P energy: -41.983 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.092857 Total energy: -606.032675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.032675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.032675 (E_RNA) where: Base-Base interactions energy: -372.318 where: short stacking energy: -171.394 Base-Backbone interact. energy: 1.100 local terms energy: -234.815009 where: bonds (distance) C4'-P energy: -50.665 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -56.910 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.157143 Total energy: -580.634728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.634728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.634728 (E_RNA) where: Base-Base interactions energy: -343.216 where: short stacking energy: -179.568 Base-Backbone interact. energy: 0.772 local terms energy: -238.190387 where: bonds (distance) C4'-P energy: -53.267 bonds (distance) P-C4' energy: -51.447 flat angles C4'-P-C4' energy: -64.396 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.221429 Total energy: -423.931784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.931784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.931784 (E_RNA) where: Base-Base interactions energy: -234.175 where: short stacking energy: -134.272 Base-Backbone interact. energy: 0.083 local terms energy: -189.839680 where: bonds (distance) C4'-P energy: -52.144 bonds (distance) P-C4' energy: -51.265 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -14.072 Dist. restrs. and SS energy: 0.000 (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: 112 Temperature: 1.285714 Total energy: -427.220541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.220541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.220541 (E_RNA) where: Base-Base interactions energy: -248.212 where: short stacking energy: -124.060 Base-Backbone interact. energy: 0.501 local terms energy: -179.509409 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -51.641 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -12.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -299.963753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.963753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.963753 (E_RNA) where: Base-Base interactions energy: -133.040 where: short stacking energy: -78.385 Base-Backbone interact. energy: -0.095 local terms energy: -166.829073 where: bonds (distance) C4'-P energy: -53.467 bonds (distance) P-C4' energy: -55.040 flat angles C4'-P-C4' energy: -41.602 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: 8.078 Dist. restrs. and SS energy: 0.000 (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: 113 Temperature: 0.900000 Total energy: -946.975163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.975163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.975163 (E_RNA) where: Base-Base interactions energy: -658.127 where: short stacking energy: -276.263 Base-Backbone interact. energy: -1.735 local terms energy: -287.112878 where: bonds (distance) C4'-P energy: -52.220 bonds (distance) P-C4' energy: -56.302 flat angles C4'-P-C4' energy: -61.874 flat angles P-C4'-P energy: -47.473 tors. eta vs tors. theta energy: -69.245 Dist. restrs. and SS energy: 0.000 (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: 113 Temperature: 0.964286 Total energy: -846.487955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.487955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.487955 (E_RNA) where: Base-Base interactions energy: -550.311 where: short stacking energy: -261.258 Base-Backbone interact. energy: -0.879 local terms energy: -295.297374 where: bonds (distance) C4'-P energy: -58.230 bonds (distance) P-C4' energy: -60.962 flat angles C4'-P-C4' energy: -59.734 flat angles P-C4'-P energy: -39.284 tors. eta vs tors. theta energy: -77.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.028571 Total energy: -743.052911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.052911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.052911 (E_RNA) where: Base-Base interactions energy: -476.729 where: short stacking energy: -230.570 Base-Backbone interact. energy: -0.571 local terms energy: -265.752781 where: bonds (distance) C4'-P energy: -59.162 bonds (distance) P-C4' energy: -53.646 flat angles C4'-P-C4' energy: -55.211 flat angles P-C4'-P energy: -42.036 tors. eta vs tors. theta energy: -55.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.092857 Total energy: -598.091357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.091357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.091357 (E_RNA) where: Base-Base interactions energy: -381.638 where: short stacking energy: -185.258 Base-Backbone interact. energy: -1.570 local terms energy: -214.883579 where: bonds (distance) C4'-P energy: -42.679 bonds (distance) P-C4' energy: -55.395 flat angles C4'-P-C4' energy: -54.633 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.157143 Total energy: -564.585711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.585711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.585711 (E_RNA) where: Base-Base interactions energy: -343.429 where: short stacking energy: -183.558 Base-Backbone interact. energy: -0.413 local terms energy: -220.744234 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -51.207 flat angles C4'-P-C4' energy: -59.047 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -34.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.221429 Total energy: -434.985775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.985775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.985775 (E_RNA) where: Base-Base interactions energy: -249.988 where: short stacking energy: -127.587 Base-Backbone interact. energy: 0.598 local terms energy: -185.594967 where: bonds (distance) C4'-P energy: -55.905 bonds (distance) P-C4' energy: -50.616 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -16.693 Dist. restrs. and SS energy: 0.000 (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: 113 Temperature: 1.285714 Total energy: -403.324586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.324586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.324586 (E_RNA) where: Base-Base interactions energy: -239.539 where: short stacking energy: -91.554 Base-Backbone interact. energy: 0.011 local terms energy: -163.796531 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: 2.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -325.234738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.234738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.234738 (E_RNA) where: Base-Base interactions energy: -139.165 where: short stacking energy: -80.636 Base-Backbone interact. energy: 0.011 local terms energy: -186.081396 where: bonds (distance) C4'-P energy: -54.203 bonds (distance) P-C4' energy: -53.746 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -2.037 Dist. restrs. and SS energy: 0.000 (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: 114 Temperature: 0.900000 Total energy: -954.497861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.497861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.497861 (E_RNA) where: Base-Base interactions energy: -669.829 where: short stacking energy: -284.445 Base-Backbone interact. energy: -2.886 local terms energy: -281.782972 where: bonds (distance) C4'-P energy: -50.349 bonds (distance) P-C4' energy: -54.063 flat angles C4'-P-C4' energy: -59.988 flat angles P-C4'-P energy: -48.185 tors. eta vs tors. theta energy: -69.197 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: 6 ===================================== Write number: 114 Temperature: 0.964286 Total energy: -826.253763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.253763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.253763 (E_RNA) where: Base-Base interactions energy: -544.917 where: short stacking energy: -257.134 Base-Backbone interact. energy: -2.250 local terms energy: -279.087378 where: bonds (distance) C4'-P energy: -55.411 bonds (distance) P-C4' energy: -61.890 flat angles C4'-P-C4' energy: -62.145 flat angles P-C4'-P energy: -43.074 tors. eta vs tors. theta energy: -56.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.028571 Total energy: -706.857356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.857356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.857356 (E_RNA) where: Base-Base interactions energy: -477.512 where: short stacking energy: -225.376 Base-Backbone interact. energy: 0.260 local terms energy: -229.605678 where: bonds (distance) C4'-P energy: -54.999 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -53.177 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.092857 Total energy: -582.216583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.216583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.216583 (E_RNA) where: Base-Base interactions energy: -354.979 where: short stacking energy: -159.202 Base-Backbone interact. energy: -1.841 local terms energy: -225.395878 where: bonds (distance) C4'-P energy: -55.784 bonds (distance) P-C4' energy: -57.113 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -27.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.157143 Total energy: -605.862467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.862467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.862467 (E_RNA) where: Base-Base interactions energy: -378.068 where: short stacking energy: -172.019 Base-Backbone interact. energy: -1.536 local terms energy: -226.258569 where: bonds (distance) C4'-P energy: -52.143 bonds (distance) P-C4' energy: -53.437 flat angles C4'-P-C4' energy: -54.414 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -30.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.221429 Total energy: -465.111873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.111873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.111873 (E_RNA) where: Base-Base interactions energy: -294.852 where: short stacking energy: -119.713 Base-Backbone interact. energy: 0.738 local terms energy: -170.997808 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -58.766 flat angles C4'-P-C4' energy: -40.940 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -4.463 Dist. restrs. and SS energy: 0.000 (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: 114 Temperature: 1.285714 Total energy: -391.301176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.301176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.301176 (E_RNA) where: Base-Base interactions energy: -244.932 where: short stacking energy: -124.910 Base-Backbone interact. energy: -1.625 local terms energy: -144.744086 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -9.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -331.262183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.262183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.262183 (E_RNA) where: Base-Base interactions energy: -153.002 where: short stacking energy: -99.771 Base-Backbone interact. energy: -1.217 local terms energy: -177.459785 where: bonds (distance) C4'-P energy: -52.019 bonds (distance) P-C4' energy: -49.954 flat angles C4'-P-C4' energy: -47.469 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -5.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -938.076114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.076114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.076114 (E_RNA) where: Base-Base interactions energy: -649.715 where: short stacking energy: -277.440 Base-Backbone interact. energy: -2.885 local terms energy: -285.475685 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -60.132 flat angles C4'-P-C4' energy: -60.498 flat angles P-C4'-P energy: -44.351 tors. eta vs tors. theta energy: -71.529 Dist. restrs. and SS energy: 0.000 (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: 115 Temperature: 0.964286 Total energy: -858.721920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.721920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.721920 (E_RNA) where: Base-Base interactions energy: -573.196 where: short stacking energy: -277.716 Base-Backbone interact. energy: 2.146 local terms energy: -287.672179 where: bonds (distance) C4'-P energy: -56.836 bonds (distance) P-C4' energy: -60.786 flat angles C4'-P-C4' energy: -54.445 flat angles P-C4'-P energy: -45.698 tors. eta vs tors. theta energy: -69.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.028571 Total energy: -748.935577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.935577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.935577 (E_RNA) where: Base-Base interactions energy: -496.899 where: short stacking energy: -228.470 Base-Backbone interact. energy: 1.473 local terms energy: -253.509143 where: bonds (distance) C4'-P energy: -59.507 bonds (distance) P-C4' energy: -54.849 flat angles C4'-P-C4' energy: -57.294 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -45.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.092857 Total energy: -618.700376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.700376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.700376 (E_RNA) where: Base-Base interactions energy: -378.291 where: short stacking energy: -174.875 Base-Backbone interact. energy: 0.298 local terms energy: -240.706955 where: bonds (distance) C4'-P energy: -60.125 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -65.881 flat angles P-C4'-P energy: -38.931 tors. eta vs tors. theta energy: -31.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.157143 Total energy: -542.327156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.327156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.327156 (E_RNA) where: Base-Base interactions energy: -347.155 where: short stacking energy: -155.514 Base-Backbone interact. energy: -0.755 local terms energy: -194.489755 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -48.251 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -24.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.221429 Total energy: -488.940706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.940706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.940706 (E_RNA) where: Base-Base interactions energy: -308.012 where: short stacking energy: -142.402 Base-Backbone interact. energy: -1.232 local terms energy: -179.696428 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -55.260 flat angles C4'-P-C4' energy: -47.697 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -21.621 Dist. restrs. and SS energy: 0.000 (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: 115 Temperature: 1.285714 Total energy: -383.016075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.016075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.016075 (E_RNA) where: Base-Base interactions energy: -219.127 where: short stacking energy: -113.653 Base-Backbone interact. energy: 0.164 local terms energy: -164.053053 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -54.546 flat angles C4'-P-C4' energy: -48.874 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -5.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -318.241478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.241478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.241478 (E_RNA) where: Base-Base interactions energy: -169.089 where: short stacking energy: -99.482 Base-Backbone interact. energy: -0.452 local terms energy: -148.700348 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: 7.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -952.844434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.844434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.844434 (E_RNA) where: Base-Base interactions energy: -659.816 where: short stacking energy: -278.763 Base-Backbone interact. energy: -0.634 local terms energy: -292.394233 where: bonds (distance) C4'-P energy: -50.082 bonds (distance) P-C4' energy: -56.531 flat angles C4'-P-C4' energy: -70.125 flat angles P-C4'-P energy: -48.620 tors. eta vs tors. theta energy: -67.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.964286 Total energy: -842.745982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.745982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.745982 (E_RNA) where: Base-Base interactions energy: -570.340 where: short stacking energy: -258.397 Base-Backbone interact. energy: -1.667 local terms energy: -270.739027 where: bonds (distance) C4'-P energy: -50.663 bonds (distance) P-C4' energy: -52.632 flat angles C4'-P-C4' energy: -56.320 flat angles P-C4'-P energy: -39.831 tors. eta vs tors. theta energy: -71.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.028571 Total energy: -760.790722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.790722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.790722 (E_RNA) where: Base-Base interactions energy: -499.929 where: short stacking energy: -216.279 Base-Backbone interact. energy: -1.388 local terms energy: -259.473369 where: bonds (distance) C4'-P energy: -56.023 bonds (distance) P-C4' energy: -61.075 flat angles C4'-P-C4' energy: -60.943 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -48.410 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: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.092857 Total energy: -628.991712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.991712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.991712 (E_RNA) where: Base-Base interactions energy: -388.616 where: short stacking energy: -172.871 Base-Backbone interact. energy: -1.531 local terms energy: -238.845445 where: bonds (distance) C4'-P energy: -58.975 bonds (distance) P-C4' energy: -54.980 flat angles C4'-P-C4' energy: -49.419 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -41.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.157143 Total energy: -600.689781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.689781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.689781 (E_RNA) where: Base-Base interactions energy: -374.648 where: short stacking energy: -181.439 Base-Backbone interact. energy: 0.015 local terms energy: -226.056127 where: bonds (distance) C4'-P energy: -57.584 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -51.894 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.221429 Total energy: -490.254871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.254871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.254871 (E_RNA) where: Base-Base interactions energy: -301.732 where: short stacking energy: -148.502 Base-Backbone interact. energy: -1.272 local terms energy: -187.250182 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -49.167 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -24.315 Dist. restrs. and SS energy: 0.000 (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: 116 Temperature: 1.285714 Total energy: -384.375571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.375571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.375571 (E_RNA) where: Base-Base interactions energy: -222.703 where: short stacking energy: -124.846 Base-Backbone interact. energy: 3.751 local terms energy: -165.424196 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -46.803 flat angles C4'-P-C4' energy: -47.299 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -3.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -289.134477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.134477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.134477 (E_RNA) where: Base-Base interactions energy: -152.396 where: short stacking energy: -79.977 Base-Backbone interact. energy: 1.113 local terms energy: -137.851724 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -50.679 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: 11.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -967.673308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.673308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.673308 (E_RNA) where: Base-Base interactions energy: -666.477 where: short stacking energy: -286.716 Base-Backbone interact. energy: -0.593 local terms energy: -300.603282 where: bonds (distance) C4'-P energy: -54.570 bonds (distance) P-C4' energy: -64.014 flat angles C4'-P-C4' energy: -68.257 flat angles P-C4'-P energy: -47.958 tors. eta vs tors. theta energy: -65.804 Dist. restrs. and SS energy: 0.000 (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: 117 Temperature: 0.964286 Total energy: -850.894407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.894407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.894407 (E_RNA) where: Base-Base interactions energy: -567.118 where: short stacking energy: -258.017 Base-Backbone interact. energy: -0.695 local terms energy: -283.081760 where: bonds (distance) C4'-P energy: -60.123 bonds (distance) P-C4' energy: -53.212 flat angles C4'-P-C4' energy: -57.937 flat angles P-C4'-P energy: -44.796 tors. eta vs tors. theta energy: -67.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.028571 Total energy: -764.778431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.778431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.778431 (E_RNA) where: Base-Base interactions energy: -511.070 where: short stacking energy: -223.803 Base-Backbone interact. energy: 4.103 local terms energy: -257.810826 where: bonds (distance) C4'-P energy: -55.276 bonds (distance) P-C4' energy: -55.777 flat angles C4'-P-C4' energy: -53.020 flat angles P-C4'-P energy: -40.960 tors. eta vs tors. theta energy: -52.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 117 Temperature: 1.092857 Total energy: -620.532584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.532584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.532584 (E_RNA) where: Base-Base interactions energy: -384.912 where: short stacking energy: -184.267 Base-Backbone interact. energy: -4.306 local terms energy: -231.315072 where: bonds (distance) C4'-P energy: -50.669 bonds (distance) P-C4' energy: -55.044 flat angles C4'-P-C4' energy: -53.314 flat angles P-C4'-P energy: -36.736 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.157143 Total energy: -550.055389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.055389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.055389 (E_RNA) where: Base-Base interactions energy: -336.511 where: short stacking energy: -153.321 Base-Backbone interact. energy: 1.068 local terms energy: -215.058794 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -52.743 flat angles C4'-P-C4' energy: -53.768 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -30.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.221429 Total energy: -509.935965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.935965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.935965 (E_RNA) where: Base-Base interactions energy: -311.398 where: short stacking energy: -132.436 Base-Backbone interact. energy: -1.450 local terms energy: -197.088007 where: bonds (distance) C4'-P energy: -51.240 bonds (distance) P-C4' energy: -51.638 flat angles C4'-P-C4' energy: -49.845 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -15.134 Dist. restrs. and SS energy: 0.000 (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: 117 Temperature: 1.285714 Total energy: -400.937383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.937383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.937383 (E_RNA) where: Base-Base interactions energy: -232.062 where: short stacking energy: -126.180 Base-Backbone interact. energy: -1.628 local terms energy: -167.247013 where: bonds (distance) C4'-P energy: -49.987 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -11.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -297.832430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.832430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.832430 (E_RNA) where: Base-Base interactions energy: -156.050 where: short stacking energy: -98.532 Base-Backbone interact. energy: -0.868 local terms energy: -140.914316 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -41.958 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: 4.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -945.353805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.353805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.353805 (E_RNA) where: Base-Base interactions energy: -654.443 where: short stacking energy: -279.589 Base-Backbone interact. energy: -1.626 local terms energy: -289.284766 where: bonds (distance) C4'-P energy: -55.360 bonds (distance) P-C4' energy: -62.101 flat angles C4'-P-C4' energy: -60.227 flat angles P-C4'-P energy: -48.167 tors. eta vs tors. theta energy: -63.430 Dist. restrs. and SS energy: 0.000 (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: 118 Temperature: 0.964286 Total energy: -882.932787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.932787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.932787 (E_RNA) where: Base-Base interactions energy: -580.583 where: short stacking energy: -271.816 Base-Backbone interact. energy: -2.377 local terms energy: -299.972177 where: bonds (distance) C4'-P energy: -60.658 bonds (distance) P-C4' energy: -65.702 flat angles C4'-P-C4' energy: -64.343 flat angles P-C4'-P energy: -39.635 tors. eta vs tors. theta energy: -69.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.028571 Total energy: -756.260142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.260142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.260142 (E_RNA) where: Base-Base interactions energy: -497.630 where: short stacking energy: -230.016 Base-Backbone interact. energy: -1.687 local terms energy: -256.944002 where: bonds (distance) C4'-P energy: -48.157 bonds (distance) P-C4' energy: -56.377 flat angles C4'-P-C4' energy: -60.639 flat angles P-C4'-P energy: -39.307 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.092857 Total energy: -632.303049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.303049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.303049 (E_RNA) where: Base-Base interactions energy: -424.423 where: short stacking energy: -186.481 Base-Backbone interact. energy: 2.116 local terms energy: -209.996033 where: bonds (distance) C4'-P energy: -50.481 bonds (distance) P-C4' energy: -51.006 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -31.483 Dist. restrs. and SS energy: 0.000 (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: 118 Temperature: 1.157143 Total energy: -558.121514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.121514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.121514 (E_RNA) where: Base-Base interactions energy: -340.308 where: short stacking energy: -160.017 Base-Backbone interact. energy: -1.997 local terms energy: -215.816351 where: bonds (distance) C4'-P energy: -48.652 bonds (distance) P-C4' energy: -57.692 flat angles C4'-P-C4' energy: -53.431 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -29.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.221429 Total energy: -499.229426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.229426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.229426 (E_RNA) where: Base-Base interactions energy: -318.806 where: short stacking energy: -157.450 Base-Backbone interact. energy: 0.244 local terms energy: -180.667666 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -51.597 flat angles C4'-P-C4' energy: -44.816 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -11.805 Dist. restrs. and SS energy: 0.000 (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: 118 Temperature: 1.285714 Total energy: -414.458640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.458640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.458640 (E_RNA) where: Base-Base interactions energy: -219.615 where: short stacking energy: -105.699 Base-Backbone interact. energy: -0.312 local terms energy: -194.531581 where: bonds (distance) C4'-P energy: -52.530 bonds (distance) P-C4' energy: -51.348 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -20.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -299.069959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.069959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.069959 (E_RNA) where: Base-Base interactions energy: -140.601 where: short stacking energy: -86.506 Base-Backbone interact. energy: -1.676 local terms energy: -156.793125 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -50.136 flat angles C4'-P-C4' energy: -39.624 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: 0.590 Dist. restrs. and SS energy: 0.000 (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: 119 Temperature: 0.900000 Total energy: -963.582340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.582340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.582340 (E_RNA) where: Base-Base interactions energy: -672.261 where: short stacking energy: -284.625 Base-Backbone interact. energy: -1.381 local terms energy: -289.940451 where: bonds (distance) C4'-P energy: -53.219 bonds (distance) P-C4' energy: -58.733 flat angles C4'-P-C4' energy: -60.294 flat angles P-C4'-P energy: -48.396 tors. eta vs tors. theta energy: -69.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.964286 Total energy: -893.324211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.324211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.324211 (E_RNA) where: Base-Base interactions energy: -612.209 where: short stacking energy: -291.291 Base-Backbone interact. energy: -1.267 local terms energy: -279.847843 where: bonds (distance) C4'-P energy: -50.338 bonds (distance) P-C4' energy: -53.331 flat angles C4'-P-C4' energy: -61.873 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -78.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.028571 Total energy: -736.992444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.992444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.992444 (E_RNA) where: Base-Base interactions energy: -490.168 where: short stacking energy: -227.211 Base-Backbone interact. energy: 4.900 local terms energy: -251.725116 where: bonds (distance) C4'-P energy: -59.033 bonds (distance) P-C4' energy: -59.183 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -56.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.092857 Total energy: -638.838498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.838498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.838498 (E_RNA) where: Base-Base interactions energy: -423.273 where: short stacking energy: -196.995 Base-Backbone interact. energy: -0.916 local terms energy: -214.650143 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -55.809 flat angles C4'-P-C4' energy: -54.683 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 0.000 (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: 119 Temperature: 1.157143 Total energy: -578.695678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.695678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.695678 (E_RNA) where: Base-Base interactions energy: -369.091 where: short stacking energy: -166.120 Base-Backbone interact. energy: -2.237 local terms energy: -207.367470 where: bonds (distance) C4'-P energy: -48.575 bonds (distance) P-C4' energy: -54.281 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -31.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.221429 Total energy: -510.397618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.397618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.397618 (E_RNA) where: Base-Base interactions energy: -315.025 where: short stacking energy: -140.774 Base-Backbone interact. energy: -2.118 local terms energy: -193.255371 where: bonds (distance) C4'-P energy: -50.027 bonds (distance) P-C4' energy: -51.825 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -16.725 Dist. restrs. and SS energy: 0.000 (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: 119 Temperature: 1.285714 Total energy: -382.627649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.627649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.627649 (E_RNA) where: Base-Base interactions energy: -207.678 where: short stacking energy: -99.376 Base-Backbone interact. energy: -1.089 local terms energy: -173.860197 where: bonds (distance) C4'-P energy: -50.246 bonds (distance) P-C4' energy: -54.158 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -0.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -316.805775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.805775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.805775 (E_RNA) where: Base-Base interactions energy: -142.465 where: short stacking energy: -89.888 Base-Backbone interact. energy: -0.314 local terms energy: -174.026696 where: bonds (distance) C4'-P energy: -52.712 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -2.714 Dist. restrs. and SS energy: 0.000 (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: 120 Temperature: 0.900000 Total energy: -969.868287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.868287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.868287 (E_RNA) where: Base-Base interactions energy: -691.821 where: short stacking energy: -294.391 Base-Backbone interact. energy: -1.468 local terms energy: -276.579892 where: bonds (distance) C4'-P energy: -51.555 bonds (distance) P-C4' energy: -54.071 flat angles C4'-P-C4' energy: -61.932 flat angles P-C4'-P energy: -42.523 tors. eta vs tors. theta energy: -66.499 Dist. restrs. and SS energy: 0.000 (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: 120 Temperature: 0.964286 Total energy: -882.931129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.931129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.931129 (E_RNA) where: Base-Base interactions energy: -583.161 where: short stacking energy: -282.554 Base-Backbone interact. energy: -0.722 local terms energy: -299.047849 where: bonds (distance) C4'-P energy: -59.081 bonds (distance) P-C4' energy: -58.266 flat angles C4'-P-C4' energy: -65.951 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -76.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.028571 Total energy: -745.561797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.561797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.561797 (E_RNA) where: Base-Base interactions energy: -501.195 where: short stacking energy: -249.196 Base-Backbone interact. energy: -1.760 local terms energy: -242.607315 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -59.802 flat angles C4'-P-C4' energy: -57.760 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -55.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.092857 Total energy: -639.206207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.206207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.206207 (E_RNA) where: Base-Base interactions energy: -400.570 where: short stacking energy: -188.366 Base-Backbone interact. energy: -1.197 local terms energy: -237.439143 where: bonds (distance) C4'-P energy: -53.948 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -61.468 flat angles P-C4'-P energy: -43.575 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 0.000 (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: 120 Temperature: 1.157143 Total energy: -561.121838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.121838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.121838 (E_RNA) where: Base-Base interactions energy: -355.135 where: short stacking energy: -159.512 Base-Backbone interact. energy: 0.462 local terms energy: -206.448983 where: bonds (distance) C4'-P energy: -48.208 bonds (distance) P-C4' energy: -50.806 flat angles C4'-P-C4' energy: -47.266 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -29.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.221429 Total energy: -540.361221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.361221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.361221 (E_RNA) where: Base-Base interactions energy: -334.863 where: short stacking energy: -148.205 Base-Backbone interact. energy: -1.918 local terms energy: -203.579545 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -54.827 flat angles C4'-P-C4' energy: -46.622 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -27.980 Dist. restrs. and SS energy: 0.000 (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: 120 Temperature: 1.285714 Total energy: -368.433949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.433949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.433949 (E_RNA) where: Base-Base interactions energy: -186.168 where: short stacking energy: -107.951 Base-Backbone interact. energy: -0.628 local terms energy: -181.638009 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -50.040 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -11.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -352.277030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.277030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.277030 (E_RNA) where: Base-Base interactions energy: -186.690 where: short stacking energy: -117.198 Base-Backbone interact. energy: -1.657 local terms energy: -163.929831 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -48.252 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -1.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -974.052403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.052403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.052403 (E_RNA) where: Base-Base interactions energy: -692.409 where: short stacking energy: -292.288 Base-Backbone interact. energy: 0.120 local terms energy: -281.763413 where: bonds (distance) C4'-P energy: -55.093 bonds (distance) P-C4' energy: -62.102 flat angles C4'-P-C4' energy: -59.473 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -71.091 Dist. restrs. and SS energy: 0.000 (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: 121 Temperature: 0.964286 Total energy: -886.264228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.264228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.264228 (E_RNA) where: Base-Base interactions energy: -576.455 where: short stacking energy: -279.495 Base-Backbone interact. energy: -1.174 local terms energy: -308.635521 where: bonds (distance) C4'-P energy: -57.389 bonds (distance) P-C4' energy: -63.578 flat angles C4'-P-C4' energy: -64.750 flat angles P-C4'-P energy: -45.727 tors. eta vs tors. theta energy: -77.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.028571 Total energy: -756.740724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.740724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.740724 (E_RNA) where: Base-Base interactions energy: -501.289 where: short stacking energy: -230.229 Base-Backbone interact. energy: 0.059 local terms energy: -255.511057 where: bonds (distance) C4'-P energy: -59.118 bonds (distance) P-C4' energy: -48.224 flat angles C4'-P-C4' energy: -56.772 flat angles P-C4'-P energy: -37.512 tors. eta vs tors. theta energy: -53.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.092857 Total energy: -634.312074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.312074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.312074 (E_RNA) where: Base-Base interactions energy: -411.387 where: short stacking energy: -200.356 Base-Backbone interact. energy: 0.770 local terms energy: -223.694973 where: bonds (distance) C4'-P energy: -54.076 bonds (distance) P-C4' energy: -59.186 flat angles C4'-P-C4' energy: -54.149 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -28.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.157143 Total energy: -559.612442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.612442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.612442 (E_RNA) where: Base-Base interactions energy: -342.492 where: short stacking energy: -161.242 Base-Backbone interact. energy: -1.846 local terms energy: -215.274444 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -55.518 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -33.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.221429 Total energy: -524.148391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.148391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.148391 (E_RNA) where: Base-Base interactions energy: -312.923 where: short stacking energy: -140.047 Base-Backbone interact. energy: -0.181 local terms energy: -211.043873 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -58.581 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -35.055 Dist. restrs. and SS energy: 0.000 (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: 121 Temperature: 1.285714 Total energy: -370.976099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.976099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.976099 (E_RNA) where: Base-Base interactions energy: -185.459 where: short stacking energy: -97.691 Base-Backbone interact. energy: 1.319 local terms energy: -186.836560 where: bonds (distance) C4'-P energy: -56.697 bonds (distance) P-C4' energy: -49.741 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -6.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -328.931956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.931956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.931956 (E_RNA) where: Base-Base interactions energy: -158.935 where: short stacking energy: -99.567 Base-Backbone interact. energy: 0.261 local terms energy: -170.257891 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -47.154 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -13.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -965.368026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.368026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.368026 (E_RNA) where: Base-Base interactions energy: -673.104 where: short stacking energy: -279.517 Base-Backbone interact. energy: -1.190 local terms energy: -291.074463 where: bonds (distance) C4'-P energy: -55.153 bonds (distance) P-C4' energy: -58.485 flat angles C4'-P-C4' energy: -64.681 flat angles P-C4'-P energy: -40.778 tors. eta vs tors. theta energy: -71.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.964286 Total energy: -839.644092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.644092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.644092 (E_RNA) where: Base-Base interactions energy: -551.012 where: short stacking energy: -245.911 Base-Backbone interact. energy: -0.165 local terms energy: -288.467398 where: bonds (distance) C4'-P energy: -50.814 bonds (distance) P-C4' energy: -53.376 flat angles C4'-P-C4' energy: -66.406 flat angles P-C4'-P energy: -43.580 tors. eta vs tors. theta energy: -74.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.028571 Total energy: -752.473844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.473844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.473844 (E_RNA) where: Base-Base interactions energy: -488.189 where: short stacking energy: -218.280 Base-Backbone interact. energy: 0.578 local terms energy: -264.862206 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -51.824 flat angles C4'-P-C4' energy: -59.115 flat angles P-C4'-P energy: -47.840 tors. eta vs tors. theta energy: -60.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.092857 Total energy: -669.587291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.587291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.587291 (E_RNA) where: Base-Base interactions energy: -437.410 where: short stacking energy: -212.871 Base-Backbone interact. energy: -2.179 local terms energy: -229.998414 where: bonds (distance) C4'-P energy: -54.458 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -55.224 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.000 (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: 122 Temperature: 1.157143 Total energy: -576.898409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.898409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.898409 (E_RNA) where: Base-Base interactions energy: -365.003 where: short stacking energy: -179.724 Base-Backbone interact. energy: -1.503 local terms energy: -210.392949 where: bonds (distance) C4'-P energy: -49.595 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -50.980 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -36.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.221429 Total energy: -532.114074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.114074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.114074 (E_RNA) where: Base-Base interactions energy: -337.845 where: short stacking energy: -137.448 Base-Backbone interact. energy: -0.913 local terms energy: -193.356825 where: bonds (distance) C4'-P energy: -48.971 bonds (distance) P-C4' energy: -51.141 flat angles C4'-P-C4' energy: -57.882 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -19.900 Dist. restrs. and SS energy: 0.000 (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: 122 Temperature: 1.285714 Total energy: -355.585437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.585437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.585437 (E_RNA) where: Base-Base interactions energy: -187.671 where: short stacking energy: -105.911 Base-Backbone interact. energy: 0.602 local terms energy: -168.516555 where: bonds (distance) C4'-P energy: -52.791 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -4.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -288.983949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.983949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.983949 (E_RNA) where: Base-Base interactions energy: -150.513 where: short stacking energy: -72.786 Base-Backbone interact. energy: -0.353 local terms energy: -138.118260 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -50.815 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: 10.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -952.845839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.845839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.845839 (E_RNA) where: Base-Base interactions energy: -672.597 where: short stacking energy: -272.275 Base-Backbone interact. energy: -0.126 local terms energy: -280.122898 where: bonds (distance) C4'-P energy: -49.924 bonds (distance) P-C4' energy: -57.983 flat angles C4'-P-C4' energy: -61.252 flat angles P-C4'-P energy: -44.370 tors. eta vs tors. theta energy: -66.594 Dist. restrs. and SS energy: 0.000 (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: 123 Temperature: 0.964286 Total energy: -826.606258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.606258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.606258 (E_RNA) where: Base-Base interactions energy: -560.007 where: short stacking energy: -252.161 Base-Backbone interact. energy: -0.537 local terms energy: -266.062138 where: bonds (distance) C4'-P energy: -50.066 bonds (distance) P-C4' energy: -55.128 flat angles C4'-P-C4' energy: -59.528 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -66.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.028571 Total energy: -741.867817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.867817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.867817 (E_RNA) where: Base-Base interactions energy: -500.519 where: short stacking energy: -223.033 Base-Backbone interact. energy: -1.769 local terms energy: -239.579715 where: bonds (distance) C4'-P energy: -52.159 bonds (distance) P-C4' energy: -51.750 flat angles C4'-P-C4' energy: -60.441 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.092857 Total energy: -704.970320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.970320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.970320 (E_RNA) where: Base-Base interactions energy: -460.508 where: short stacking energy: -237.689 Base-Backbone interact. energy: -0.615 local terms energy: -243.847000 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -54.238 flat angles C4'-P-C4' energy: -53.535 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -63.985 Dist. restrs. and SS energy: 0.000 (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: 123 Temperature: 1.157143 Total energy: -538.021346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.021346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.021346 (E_RNA) where: Base-Base interactions energy: -313.123 where: short stacking energy: -145.065 Base-Backbone interact. energy: 0.215 local terms energy: -225.113374 where: bonds (distance) C4'-P energy: -59.906 bonds (distance) P-C4' energy: -54.259 flat angles C4'-P-C4' energy: -48.628 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -31.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.221429 Total energy: -531.514443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.514443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.514443 (E_RNA) where: Base-Base interactions energy: -357.288 where: short stacking energy: -153.246 Base-Backbone interact. energy: -0.848 local terms energy: -173.378603 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -18.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.285714 Total energy: -350.982957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.982957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.982957 (E_RNA) where: Base-Base interactions energy: -178.639 where: short stacking energy: -113.679 Base-Backbone interact. energy: -0.445 local terms energy: -171.898153 where: bonds (distance) C4'-P energy: -50.917 bonds (distance) P-C4' energy: -51.353 flat angles C4'-P-C4' energy: -51.908 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: 0.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -298.927186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.927186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.927186 (E_RNA) where: Base-Base interactions energy: -130.651 where: short stacking energy: -79.107 Base-Backbone interact. energy: 0.463 local terms energy: -168.739228 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -7.376 Dist. restrs. and SS energy: 0.000 (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: 124 Temperature: 0.900000 Total energy: -968.127415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.127415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.127415 (E_RNA) where: Base-Base interactions energy: -678.689 where: short stacking energy: -285.390 Base-Backbone interact. energy: -0.215 local terms energy: -289.223618 where: bonds (distance) C4'-P energy: -52.184 bonds (distance) P-C4' energy: -64.581 flat angles C4'-P-C4' energy: -61.838 flat angles P-C4'-P energy: -39.159 tors. eta vs tors. theta energy: -71.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.964286 Total energy: -837.959759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.959759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.959759 (E_RNA) where: Base-Base interactions energy: -572.998 where: short stacking energy: -271.908 Base-Backbone interact. energy: -0.104 local terms energy: -264.857956 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -61.906 flat angles C4'-P-C4' energy: -58.673 flat angles P-C4'-P energy: -36.180 tors. eta vs tors. theta energy: -65.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.028571 Total energy: -749.288841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.288841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.288841 (E_RNA) where: Base-Base interactions energy: -481.444 where: short stacking energy: -215.550 Base-Backbone interact. energy: -0.949 local terms energy: -266.895998 where: bonds (distance) C4'-P energy: -50.799 bonds (distance) P-C4' energy: -55.775 flat angles C4'-P-C4' energy: -63.561 flat angles P-C4'-P energy: -36.784 tors. eta vs tors. theta energy: -59.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.092857 Total energy: -694.658960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.658960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.658960 (E_RNA) where: Base-Base interactions energy: -453.492 where: short stacking energy: -231.752 Base-Backbone interact. energy: -1.500 local terms energy: -239.666735 where: bonds (distance) C4'-P energy: -48.172 bonds (distance) P-C4' energy: -50.013 flat angles C4'-P-C4' energy: -56.428 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -57.138 Dist. restrs. and SS energy: 0.000 (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: 124 Temperature: 1.157143 Total energy: -557.201916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.201916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.201916 (E_RNA) where: Base-Base interactions energy: -339.928 where: short stacking energy: -155.429 Base-Backbone interact. energy: -1.083 local terms energy: -216.190152 where: bonds (distance) C4'-P energy: -57.331 bonds (distance) P-C4' energy: -55.936 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -36.924 tors. eta vs tors. theta energy: -22.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.221429 Total energy: -534.221157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.221157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.221157 (E_RNA) where: Base-Base interactions energy: -331.949 where: short stacking energy: -140.045 Base-Backbone interact. energy: -0.435 local terms energy: -201.837521 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -60.692 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -18.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.285714 Total energy: -314.006677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.006677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.006677 (E_RNA) where: Base-Base interactions energy: -152.321 where: short stacking energy: -97.027 Base-Backbone interact. energy: 0.221 local terms energy: -161.906027 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -40.753 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -7.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -296.496378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.496378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.496378 (E_RNA) where: Base-Base interactions energy: -133.724 where: short stacking energy: -72.869 Base-Backbone interact. energy: 0.188 local terms energy: -162.960800 where: bonds (distance) C4'-P energy: -57.566 bonds (distance) P-C4' energy: -49.351 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: 8.850 Dist. restrs. and SS energy: 0.000 (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: 125 Temperature: 0.900000 Total energy: -981.098362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.098362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.098362 (E_RNA) where: Base-Base interactions energy: -681.266 where: short stacking energy: -298.310 Base-Backbone interact. energy: -0.970 local terms energy: -298.863053 where: bonds (distance) C4'-P energy: -56.922 bonds (distance) P-C4' energy: -55.783 flat angles C4'-P-C4' energy: -65.825 flat angles P-C4'-P energy: -45.533 tors. eta vs tors. theta energy: -74.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.964286 Total energy: -815.135795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.135795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.135795 (E_RNA) where: Base-Base interactions energy: -545.865 where: short stacking energy: -247.621 Base-Backbone interact. energy: -0.713 local terms energy: -268.558021 where: bonds (distance) C4'-P energy: -52.884 bonds (distance) P-C4' energy: -61.335 flat angles C4'-P-C4' energy: -62.234 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -63.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.028571 Total energy: -747.095337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.095337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.095337 (E_RNA) where: Base-Base interactions energy: -493.762 where: short stacking energy: -226.851 Base-Backbone interact. energy: -0.030 local terms energy: -253.303970 where: bonds (distance) C4'-P energy: -55.964 bonds (distance) P-C4' energy: -52.189 flat angles C4'-P-C4' energy: -55.619 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -55.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.092857 Total energy: -666.443262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.443262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.443262 (E_RNA) where: Base-Base interactions energy: -441.834 where: short stacking energy: -204.763 Base-Backbone interact. energy: -0.612 local terms energy: -223.997326 where: bonds (distance) C4'-P energy: -51.804 bonds (distance) P-C4' energy: -56.286 flat angles C4'-P-C4' energy: -50.652 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -31.818 Dist. restrs. and SS energy: 0.000 (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: 125 Temperature: 1.157143 Total energy: -551.249393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.249393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.249393 (E_RNA) where: Base-Base interactions energy: -357.164 where: short stacking energy: -157.621 Base-Backbone interact. energy: -0.177 local terms energy: -193.907673 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -55.727 flat angles C4'-P-C4' energy: -53.582 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -18.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.221429 Total energy: -542.054887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.054887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.054887 (E_RNA) where: Base-Base interactions energy: -338.729 where: short stacking energy: -145.142 Base-Backbone interact. energy: -0.449 local terms energy: -202.877343 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -58.003 flat angles C4'-P-C4' energy: -56.711 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -22.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.285714 Total energy: -333.447720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.447720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.447720 (E_RNA) where: Base-Base interactions energy: -165.996 where: short stacking energy: -113.970 Base-Backbone interact. energy: -1.438 local terms energy: -166.014089 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -12.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -275.336040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.336040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.336040 (E_RNA) where: Base-Base interactions energy: -124.644 where: short stacking energy: -76.470 Base-Backbone interact. energy: 0.800 local terms energy: -151.491915 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: 3.467 Dist. restrs. and SS energy: 0.000 (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: 126 Temperature: 0.900000 Total energy: -982.534964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.534964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.534964 (E_RNA) where: Base-Base interactions energy: -698.206 where: short stacking energy: -283.095 Base-Backbone interact. energy: -0.951 local terms energy: -283.378686 where: bonds (distance) C4'-P energy: -56.273 bonds (distance) P-C4' energy: -50.422 flat angles C4'-P-C4' energy: -55.981 flat angles P-C4'-P energy: -46.904 tors. eta vs tors. theta energy: -73.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.964286 Total energy: -816.807208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.807208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.807208 (E_RNA) where: Base-Base interactions energy: -543.239 where: short stacking energy: -259.472 Base-Backbone interact. energy: -0.178 local terms energy: -273.390231 where: bonds (distance) C4'-P energy: -55.134 bonds (distance) P-C4' energy: -58.137 flat angles C4'-P-C4' energy: -59.258 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -66.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.028571 Total energy: -763.890759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.890759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.890759 (E_RNA) where: Base-Base interactions energy: -506.938 where: short stacking energy: -247.576 Base-Backbone interact. energy: -1.135 local terms energy: -255.817092 where: bonds (distance) C4'-P energy: -51.690 bonds (distance) P-C4' energy: -56.002 flat angles C4'-P-C4' energy: -49.638 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -64.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.092857 Total energy: -653.824083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.824083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.824083 (E_RNA) where: Base-Base interactions energy: -422.342 where: short stacking energy: -192.932 Base-Backbone interact. energy: 0.068 local terms energy: -232.060126 where: bonds (distance) C4'-P energy: -60.003 bonds (distance) P-C4' energy: -53.995 flat angles C4'-P-C4' energy: -46.206 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.157143 Total energy: -559.888709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.888709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.888709 (E_RNA) where: Base-Base interactions energy: -366.411 where: short stacking energy: -166.016 Base-Backbone interact. energy: -1.915 local terms energy: -191.562376 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -50.418 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -28.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.221429 Total energy: -548.634152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.634152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.634152 (E_RNA) where: Base-Base interactions energy: -352.994 where: short stacking energy: -153.147 Base-Backbone interact. energy: -1.744 local terms energy: -193.895629 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -52.358 flat angles C4'-P-C4' energy: -52.094 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -24.804 Dist. restrs. and SS energy: 0.000 (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: 126 Temperature: 1.285714 Total energy: -320.549937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.549937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.549937 (E_RNA) where: Base-Base interactions energy: -153.594 where: short stacking energy: -97.260 Base-Backbone interact. energy: 2.913 local terms energy: -169.869114 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -5.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -313.216884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.216884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.216884 (E_RNA) where: Base-Base interactions energy: -154.424 where: short stacking energy: -97.056 Base-Backbone interact. energy: -1.717 local terms energy: -157.075747 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -52.779 flat angles C4'-P-C4' energy: -38.572 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -0.651 Dist. restrs. and SS energy: 0.000 (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: 127 Temperature: 0.900000 Total energy: -970.623119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.623119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.623119 (E_RNA) where: Base-Base interactions energy: -683.831 where: short stacking energy: -277.676 Base-Backbone interact. energy: -0.733 local terms energy: -286.058700 where: bonds (distance) C4'-P energy: -59.004 bonds (distance) P-C4' energy: -59.420 flat angles C4'-P-C4' energy: -53.149 flat angles P-C4'-P energy: -40.112 tors. eta vs tors. theta energy: -74.374 Dist. restrs. and SS energy: 0.000 (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: 127 Temperature: 0.964286 Total energy: -849.247333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.247333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.247333 (E_RNA) where: Base-Base interactions energy: -572.435 where: short stacking energy: -274.000 Base-Backbone interact. energy: -0.409 local terms energy: -276.403458 where: bonds (distance) C4'-P energy: -62.039 bonds (distance) P-C4' energy: -54.872 flat angles C4'-P-C4' energy: -56.877 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -67.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.028571 Total energy: -736.630946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.630946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.630946 (E_RNA) where: Base-Base interactions energy: -481.809 where: short stacking energy: -220.426 Base-Backbone interact. energy: -0.262 local terms energy: -254.560275 where: bonds (distance) C4'-P energy: -54.785 bonds (distance) P-C4' energy: -52.024 flat angles C4'-P-C4' energy: -54.339 flat angles P-C4'-P energy: -37.178 tors. eta vs tors. theta energy: -56.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.092857 Total energy: -676.064604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.064604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.064604 (E_RNA) where: Base-Base interactions energy: -428.597 where: short stacking energy: -206.639 Base-Backbone interact. energy: -1.856 local terms energy: -245.634479 where: bonds (distance) C4'-P energy: -55.032 bonds (distance) P-C4' energy: -52.128 flat angles C4'-P-C4' energy: -49.755 flat angles P-C4'-P energy: -42.763 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.157143 Total energy: -564.280685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.280685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.280685 (E_RNA) where: Base-Base interactions energy: -352.522 where: short stacking energy: -148.594 Base-Backbone interact. energy: 2.359 local terms energy: -214.116979 where: bonds (distance) C4'-P energy: -45.721 bonds (distance) P-C4' energy: -54.595 flat angles C4'-P-C4' energy: -58.655 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -22.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.221429 Total energy: -525.801798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.801798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.801798 (E_RNA) where: Base-Base interactions energy: -340.409 where: short stacking energy: -167.712 Base-Backbone interact. energy: -0.548 local terms energy: -184.845482 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -51.075 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -22.916 Dist. restrs. and SS energy: 0.000 (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: 127 Temperature: 1.285714 Total energy: -324.361265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.361265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.361265 (E_RNA) where: Base-Base interactions energy: -150.882 where: short stacking energy: -82.450 Base-Backbone interact. energy: -1.229 local terms energy: -172.249928 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -52.247 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -1.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -305.122761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.122761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.122761 (E_RNA) where: Base-Base interactions energy: -144.534 where: short stacking energy: -95.290 Base-Backbone interact. energy: 1.786 local terms energy: -162.374556 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -0.575 Dist. restrs. and SS energy: 0.000 (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: 128 Temperature: 0.900000 Total energy: -976.843916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.843916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.843916 (E_RNA) where: Base-Base interactions energy: -686.348 where: short stacking energy: -285.544 Base-Backbone interact. energy: -0.892 local terms energy: -289.603511 where: bonds (distance) C4'-P energy: -59.665 bonds (distance) P-C4' energy: -56.162 flat angles C4'-P-C4' energy: -55.061 flat angles P-C4'-P energy: -44.117 tors. eta vs tors. theta energy: -74.599 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: 6 ===================================== Write number: 128 Temperature: 0.964286 Total energy: -831.917297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.917297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.917297 (E_RNA) where: Base-Base interactions energy: -538.124 where: short stacking energy: -266.031 Base-Backbone interact. energy: 2.600 local terms energy: -296.392800 where: bonds (distance) C4'-P energy: -57.006 bonds (distance) P-C4' energy: -54.818 flat angles C4'-P-C4' energy: -69.130 flat angles P-C4'-P energy: -45.242 tors. eta vs tors. theta energy: -70.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.028571 Total energy: -729.376197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.376197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.376197 (E_RNA) where: Base-Base interactions energy: -472.939 where: short stacking energy: -214.481 Base-Backbone interact. energy: -0.393 local terms energy: -256.044751 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -62.700 flat angles C4'-P-C4' energy: -58.086 flat angles P-C4'-P energy: -36.922 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.092857 Total energy: -677.291005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.291005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.291005 (E_RNA) where: Base-Base interactions energy: -465.787 where: short stacking energy: -226.057 Base-Backbone interact. energy: 2.365 local terms energy: -213.869030 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -55.307 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.000 (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: 128 Temperature: 1.157143 Total energy: -552.022490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.022490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.022490 (E_RNA) where: Base-Base interactions energy: -345.736 where: short stacking energy: -156.868 Base-Backbone interact. energy: 0.453 local terms energy: -206.738982 where: bonds (distance) C4'-P energy: -55.567 bonds (distance) P-C4' energy: -55.276 flat angles C4'-P-C4' energy: -49.212 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -28.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.221429 Total energy: -510.788242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.788242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.788242 (E_RNA) where: Base-Base interactions energy: -305.701 where: short stacking energy: -134.283 Base-Backbone interact. energy: -1.755 local terms energy: -203.332246 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -60.844 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -19.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.285714 Total energy: -324.654304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.654304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.654304 (E_RNA) where: Base-Base interactions energy: -147.462 where: short stacking energy: -85.930 Base-Backbone interact. energy: 0.157 local terms energy: -177.349206 where: bonds (distance) C4'-P energy: -45.921 bonds (distance) P-C4' energy: -53.507 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -38.030 tors. eta vs tors. theta energy: -4.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -309.487357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.487357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.487357 (E_RNA) where: Base-Base interactions energy: -149.754 where: short stacking energy: -65.047 Base-Backbone interact. energy: -1.086 local terms energy: -158.647361 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -51.506 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: 7.143 Dist. restrs. and SS energy: 0.000 (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: 129 Temperature: 0.900000 Total energy: -970.314358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.314358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.314358 (E_RNA) where: Base-Base interactions energy: -677.115 where: short stacking energy: -277.686 Base-Backbone interact. energy: -0.017 local terms energy: -293.182595 where: bonds (distance) C4'-P energy: -62.711 bonds (distance) P-C4' energy: -51.976 flat angles C4'-P-C4' energy: -65.077 flat angles P-C4'-P energy: -42.924 tors. eta vs tors. theta energy: -70.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.964286 Total energy: -831.294933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.294933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.294933 (E_RNA) where: Base-Base interactions energy: -549.955 where: short stacking energy: -277.991 Base-Backbone interact. energy: -1.790 local terms energy: -279.549513 where: bonds (distance) C4'-P energy: -49.954 bonds (distance) P-C4' energy: -59.176 flat angles C4'-P-C4' energy: -64.767 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -67.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.028571 Total energy: -747.161792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.161792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.161792 (E_RNA) where: Base-Base interactions energy: -491.345 where: short stacking energy: -242.239 Base-Backbone interact. energy: -0.538 local terms energy: -255.279201 where: bonds (distance) C4'-P energy: -54.151 bonds (distance) P-C4' energy: -57.537 flat angles C4'-P-C4' energy: -54.866 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -52.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 129 Temperature: 1.092857 Total energy: -677.967790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.967790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.967790 (E_RNA) where: Base-Base interactions energy: -452.207 where: short stacking energy: -215.965 Base-Backbone interact. energy: -1.606 local terms energy: -224.155452 where: bonds (distance) C4'-P energy: -50.835 bonds (distance) P-C4' energy: -48.628 flat angles C4'-P-C4' energy: -49.301 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.000 (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: 129 Temperature: 1.157143 Total energy: -559.644069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.644069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.644069 (E_RNA) where: Base-Base interactions energy: -332.919 where: short stacking energy: -181.212 Base-Backbone interact. energy: -0.297 local terms energy: -226.428362 where: bonds (distance) C4'-P energy: -51.947 bonds (distance) P-C4' energy: -56.735 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.221429 Total energy: -505.568686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.568686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.568686 (E_RNA) where: Base-Base interactions energy: -304.659 where: short stacking energy: -141.662 Base-Backbone interact. energy: -1.167 local terms energy: -199.742695 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -55.107 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -23.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.285714 Total energy: -340.180164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.180164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.180164 (E_RNA) where: Base-Base interactions energy: -163.732 where: short stacking energy: -89.402 Base-Backbone interact. energy: 0.873 local terms energy: -177.321119 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -58.348 flat angles C4'-P-C4' energy: -50.237 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -5.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -312.326008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.326008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.326008 (E_RNA) where: Base-Base interactions energy: -161.159 where: short stacking energy: -92.644 Base-Backbone interact. energy: 0.244 local terms energy: -151.411384 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -48.198 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -15.433 Dist. restrs. and SS energy: 0.000 (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: 130 Temperature: 0.900000 Total energy: -989.541540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.541540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.541540 (E_RNA) where: Base-Base interactions energy: -686.738 where: short stacking energy: -279.803 Base-Backbone interact. energy: -1.489 local terms energy: -301.314391 where: bonds (distance) C4'-P energy: -69.107 bonds (distance) P-C4' energy: -50.641 flat angles C4'-P-C4' energy: -62.132 flat angles P-C4'-P energy: -45.121 tors. eta vs tors. theta energy: -74.312 Dist. restrs. and SS energy: 0.000 (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: 130 Temperature: 0.964286 Total energy: -858.017961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.017961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.017961 (E_RNA) where: Base-Base interactions energy: -575.471 where: short stacking energy: -292.905 Base-Backbone interact. energy: 0.337 local terms energy: -282.884550 where: bonds (distance) C4'-P energy: -50.508 bonds (distance) P-C4' energy: -57.569 flat angles C4'-P-C4' energy: -63.047 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -75.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.028571 Total energy: -756.576496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.576496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.576496 (E_RNA) where: Base-Base interactions energy: -495.633 where: short stacking energy: -224.544 Base-Backbone interact. energy: 2.777 local terms energy: -263.720362 where: bonds (distance) C4'-P energy: -53.749 bonds (distance) P-C4' energy: -60.599 flat angles C4'-P-C4' energy: -54.281 flat angles P-C4'-P energy: -40.636 tors. eta vs tors. theta energy: -54.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.092857 Total energy: -695.910592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.910592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.910592 (E_RNA) where: Base-Base interactions energy: -443.289 where: short stacking energy: -224.518 Base-Backbone interact. energy: -0.017 local terms energy: -252.604040 where: bonds (distance) C4'-P energy: -55.091 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -61.977 flat angles P-C4'-P energy: -40.340 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.157143 Total energy: -541.316998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.316998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.316998 (E_RNA) where: Base-Base interactions energy: -317.626 where: short stacking energy: -164.625 Base-Backbone interact. energy: -0.614 local terms energy: -223.076315 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -58.555 flat angles C4'-P-C4' energy: -62.614 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.221429 Total energy: -527.717261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.717261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.717261 (E_RNA) where: Base-Base interactions energy: -325.734 where: short stacking energy: -155.116 Base-Backbone interact. energy: -1.018 local terms energy: -200.965229 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -54.466 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -21.532 Dist. restrs. and SS energy: 0.000 (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: 130 Temperature: 1.285714 Total energy: -333.840626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.840626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.840626 (E_RNA) where: Base-Base interactions energy: -180.750 where: short stacking energy: -84.617 Base-Backbone interact. energy: -2.817 local terms energy: -150.273169 where: bonds (distance) C4'-P energy: -52.636 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: 6.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -295.229275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.229275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.229275 (E_RNA) where: Base-Base interactions energy: -157.916 where: short stacking energy: -98.277 Base-Backbone interact. energy: 1.537 local terms energy: -138.850167 where: bonds (distance) C4'-P energy: -42.654 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: 1.772 Dist. restrs. and SS energy: 0.000 (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: 131 Temperature: 0.900000 Total energy: -987.002019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.002019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.002019 (E_RNA) where: Base-Base interactions energy: -696.816 where: short stacking energy: -281.284 Base-Backbone interact. energy: -1.632 local terms energy: -288.553757 where: bonds (distance) C4'-P energy: -52.361 bonds (distance) P-C4' energy: -58.441 flat angles C4'-P-C4' energy: -57.336 flat angles P-C4'-P energy: -42.515 tors. eta vs tors. theta energy: -77.900 Dist. restrs. and SS energy: 0.000 (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: 131 Temperature: 0.964286 Total energy: -842.333764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.333764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.333764 (E_RNA) where: Base-Base interactions energy: -557.319 where: short stacking energy: -279.672 Base-Backbone interact. energy: -1.060 local terms energy: -283.955554 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -60.310 flat angles C4'-P-C4' energy: -64.926 flat angles P-C4'-P energy: -40.412 tors. eta vs tors. theta energy: -77.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.028571 Total energy: -713.492210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.492210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.492210 (E_RNA) where: Base-Base interactions energy: -485.491 where: short stacking energy: -222.845 Base-Backbone interact. energy: 0.779 local terms energy: -228.780613 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -51.477 flat angles C4'-P-C4' energy: -51.130 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.092857 Total energy: -656.613366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.613366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.613366 (E_RNA) where: Base-Base interactions energy: -427.292 where: short stacking energy: -183.773 Base-Backbone interact. energy: -1.102 local terms energy: -228.219599 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -60.420 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.157143 Total energy: -546.916035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.916035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.916035 (E_RNA) where: Base-Base interactions energy: -345.285 where: short stacking energy: -160.123 Base-Backbone interact. energy: -0.135 local terms energy: -201.496631 where: bonds (distance) C4'-P energy: -48.436 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -28.820 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: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.221429 Total energy: -515.633485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.633485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.633485 (E_RNA) where: Base-Base interactions energy: -319.153 where: short stacking energy: -135.171 Base-Backbone interact. energy: -0.302 local terms energy: -196.178685 where: bonds (distance) C4'-P energy: -52.936 bonds (distance) P-C4' energy: -52.986 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -19.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.285714 Total energy: -376.632065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.632065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.632065 (E_RNA) where: Base-Base interactions energy: -207.032 where: short stacking energy: -123.675 Base-Backbone interact. energy: -1.353 local terms energy: -168.247299 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -52.922 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -15.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -308.193212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.193212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.193212 (E_RNA) where: Base-Base interactions energy: -155.108 where: short stacking energy: -88.225 Base-Backbone interact. energy: -0.176 local terms energy: -152.909314 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -49.138 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -5.302 Dist. restrs. and SS energy: 0.000 (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: 132 Temperature: 0.900000 Total energy: -981.122922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.122922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.122922 (E_RNA) where: Base-Base interactions energy: -697.428 where: short stacking energy: -285.990 Base-Backbone interact. energy: -0.890 local terms energy: -282.804699 where: bonds (distance) C4'-P energy: -57.037 bonds (distance) P-C4' energy: -53.942 flat angles C4'-P-C4' energy: -58.571 flat angles P-C4'-P energy: -40.120 tors. eta vs tors. theta energy: -73.134 Dist. restrs. and SS energy: 0.000 (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: 132 Temperature: 0.964286 Total energy: -845.425062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.425062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.425062 (E_RNA) where: Base-Base interactions energy: -553.373 where: short stacking energy: -274.093 Base-Backbone interact. energy: -1.273 local terms energy: -290.779094 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -62.952 flat angles C4'-P-C4' energy: -57.582 flat angles P-C4'-P energy: -48.156 tors. eta vs tors. theta energy: -75.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.028571 Total energy: -725.797516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.797516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.797516 (E_RNA) where: Base-Base interactions energy: -477.287 where: short stacking energy: -209.781 Base-Backbone interact. energy: -0.509 local terms energy: -248.001785 where: bonds (distance) C4'-P energy: -57.061 bonds (distance) P-C4' energy: -59.612 flat angles C4'-P-C4' energy: -57.636 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -43.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.092857 Total energy: -686.461580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.461580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.461580 (E_RNA) where: Base-Base interactions energy: -457.599 where: short stacking energy: -201.786 Base-Backbone interact. energy: -3.006 local terms energy: -225.856271 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -40.769 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 0.000 (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: 132 Temperature: 1.157143 Total energy: -563.807633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.807633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.807633 (E_RNA) where: Base-Base interactions energy: -353.499 where: short stacking energy: -166.579 Base-Backbone interact. energy: 0.545 local terms energy: -210.853695 where: bonds (distance) C4'-P energy: -61.656 bonds (distance) P-C4' energy: -51.122 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -32.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.221429 Total energy: -509.245844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.245844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.245844 (E_RNA) where: Base-Base interactions energy: -321.448 where: short stacking energy: -136.704 Base-Backbone interact. energy: 1.548 local terms energy: -189.345118 where: bonds (distance) C4'-P energy: -49.376 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -26.871 Dist. restrs. and SS energy: 0.000 (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: 132 Temperature: 1.285714 Total energy: -429.262585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.262585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.262585 (E_RNA) where: Base-Base interactions energy: -224.104 where: short stacking energy: -146.104 Base-Backbone interact. energy: -0.395 local terms energy: -204.763746 where: bonds (distance) C4'-P energy: -47.534 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -47.438 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -30.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -301.665510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.665510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.665510 (E_RNA) where: Base-Base interactions energy: -149.677 where: short stacking energy: -89.381 Base-Backbone interact. energy: 0.764 local terms energy: -152.753439 where: bonds (distance) C4'-P energy: -55.772 bonds (distance) P-C4' energy: -39.081 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: 2.138 Dist. restrs. and SS energy: 0.000 (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: 133 Temperature: 0.900000 Total energy: -982.988256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.988256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.988256 (E_RNA) where: Base-Base interactions energy: -684.219 where: short stacking energy: -292.047 Base-Backbone interact. energy: -0.853 local terms energy: -297.916289 where: bonds (distance) C4'-P energy: -57.121 bonds (distance) P-C4' energy: -60.925 flat angles C4'-P-C4' energy: -64.980 flat angles P-C4'-P energy: -39.231 tors. eta vs tors. theta energy: -75.660 Dist. restrs. and SS energy: 0.000 (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: 133 Temperature: 0.964286 Total energy: -848.127069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.127069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.127069 (E_RNA) where: Base-Base interactions energy: -554.745 where: short stacking energy: -272.471 Base-Backbone interact. energy: 0.026 local terms energy: -293.408268 where: bonds (distance) C4'-P energy: -58.431 bonds (distance) P-C4' energy: -55.904 flat angles C4'-P-C4' energy: -60.374 flat angles P-C4'-P energy: -45.166 tors. eta vs tors. theta energy: -73.533 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: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.028571 Total energy: -724.079683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.079683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.079683 (E_RNA) where: Base-Base interactions energy: -457.995 where: short stacking energy: -214.371 Base-Backbone interact. energy: -0.245 local terms energy: -265.839901 where: bonds (distance) C4'-P energy: -64.020 bonds (distance) P-C4' energy: -63.486 flat angles C4'-P-C4' energy: -63.040 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.092857 Total energy: -693.685980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.685980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.685980 (E_RNA) where: Base-Base interactions energy: -482.404 where: short stacking energy: -216.622 Base-Backbone interact. energy: -1.959 local terms energy: -209.323625 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -52.193 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: 0.000 (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: 133 Temperature: 1.157143 Total energy: -574.004151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.004151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.004151 (E_RNA) where: Base-Base interactions energy: -368.424 where: short stacking energy: -165.626 Base-Backbone interact. energy: -1.669 local terms energy: -203.911642 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -55.690 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -26.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.221429 Total energy: -480.673617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.673617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.673617 (E_RNA) where: Base-Base interactions energy: -297.995 where: short stacking energy: -151.529 Base-Backbone interact. energy: 1.494 local terms energy: -184.172799 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -35.881 tors. eta vs tors. theta energy: -15.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.285714 Total energy: -388.994858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.994858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.994858 (E_RNA) where: Base-Base interactions energy: -198.585 where: short stacking energy: -109.205 Base-Backbone interact. energy: -0.794 local terms energy: -189.615797 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -50.666 flat angles C4'-P-C4' energy: -42.594 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -14.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -328.394241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.394241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.394241 (E_RNA) where: Base-Base interactions energy: -146.444 where: short stacking energy: -94.856 Base-Backbone interact. energy: -0.638 local terms energy: -181.312063 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -55.164 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -20.646 Dist. restrs. and SS energy: 0.000 (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: 134 Temperature: 0.900000 Total energy: -974.566605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.566605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.566605 (E_RNA) where: Base-Base interactions energy: -684.496 where: short stacking energy: -274.741 Base-Backbone interact. energy: -1.504 local terms energy: -288.566935 where: bonds (distance) C4'-P energy: -56.951 bonds (distance) P-C4' energy: -57.948 flat angles C4'-P-C4' energy: -61.642 flat angles P-C4'-P energy: -44.359 tors. eta vs tors. theta energy: -67.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.964286 Total energy: -846.184828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.184828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.184828 (E_RNA) where: Base-Base interactions energy: -563.841 where: short stacking energy: -275.027 Base-Backbone interact. energy: -0.370 local terms energy: -281.973492 where: bonds (distance) C4'-P energy: -58.089 bonds (distance) P-C4' energy: -57.119 flat angles C4'-P-C4' energy: -55.446 flat angles P-C4'-P energy: -41.506 tors. eta vs tors. theta energy: -69.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.028571 Total energy: -704.018842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.018842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.018842 (E_RNA) where: Base-Base interactions energy: -465.542 where: short stacking energy: -215.703 Base-Backbone interact. energy: -1.524 local terms energy: -236.952613 where: bonds (distance) C4'-P energy: -53.666 bonds (distance) P-C4' energy: -51.403 flat angles C4'-P-C4' energy: -55.317 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.092857 Total energy: -719.346098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.346098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.346098 (E_RNA) where: Base-Base interactions energy: -472.231 where: short stacking energy: -203.713 Base-Backbone interact. energy: 0.150 local terms energy: -247.265212 where: bonds (distance) C4'-P energy: -52.482 bonds (distance) P-C4' energy: -58.032 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.000 (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: 134 Temperature: 1.157143 Total energy: -508.097781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.097781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.097781 (E_RNA) where: Base-Base interactions energy: -319.749 where: short stacking energy: -154.980 Base-Backbone interact. energy: -1.652 local terms energy: -186.696267 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -53.938 flat angles C4'-P-C4' energy: -54.606 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -16.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.221429 Total energy: -526.612465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.612465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.612465 (E_RNA) where: Base-Base interactions energy: -332.954 where: short stacking energy: -148.162 Base-Backbone interact. energy: 1.224 local terms energy: -194.882207 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -28.898 Dist. restrs. and SS energy: 0.000 (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: 134 Temperature: 1.285714 Total energy: -380.966032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.966032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.966032 (E_RNA) where: Base-Base interactions energy: -207.257 where: short stacking energy: -114.936 Base-Backbone interact. energy: -0.811 local terms energy: -172.898567 where: bonds (distance) C4'-P energy: -48.794 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -20.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -290.336606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.336606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.336606 (E_RNA) where: Base-Base interactions energy: -129.919 where: short stacking energy: -83.740 Base-Backbone interact. energy: -1.662 local terms energy: -158.755990 where: bonds (distance) C4'-P energy: -56.205 bonds (distance) P-C4' energy: -53.182 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -4.090 Dist. restrs. and SS energy: 0.000 (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: 135 Temperature: 0.900000 Total energy: -975.536349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.536349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.536349 (E_RNA) where: Base-Base interactions energy: -689.896 where: short stacking energy: -281.544 Base-Backbone interact. energy: -1.095 local terms energy: -284.545506 where: bonds (distance) C4'-P energy: -54.185 bonds (distance) P-C4' energy: -55.274 flat angles C4'-P-C4' energy: -64.392 flat angles P-C4'-P energy: -38.706 tors. eta vs tors. theta energy: -71.990 Dist. restrs. and SS energy: 0.000 (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: 135 Temperature: 0.964286 Total energy: -850.185952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.185952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.185952 (E_RNA) where: Base-Base interactions energy: -555.293 where: short stacking energy: -272.404 Base-Backbone interact. energy: -0.546 local terms energy: -294.346938 where: bonds (distance) C4'-P energy: -57.997 bonds (distance) P-C4' energy: -62.541 flat angles C4'-P-C4' energy: -58.850 flat angles P-C4'-P energy: -45.834 tors. eta vs tors. theta energy: -69.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.028571 Total energy: -717.988699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.988699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.988699 (E_RNA) where: Base-Base interactions energy: -480.512 where: short stacking energy: -206.948 Base-Backbone interact. energy: -0.931 local terms energy: -236.546125 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -57.581 flat angles C4'-P-C4' energy: -60.588 flat angles P-C4'-P energy: -40.800 tors. eta vs tors. theta energy: -44.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.092857 Total energy: -717.027796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.027796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.027796 (E_RNA) where: Base-Base interactions energy: -483.153 where: short stacking energy: -220.882 Base-Backbone interact. energy: -0.749 local terms energy: -233.126071 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -59.914 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -47.801 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: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.157143 Total energy: -538.870032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.870032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.870032 (E_RNA) where: Base-Base interactions energy: -323.379 where: short stacking energy: -158.663 Base-Backbone interact. energy: -0.179 local terms energy: -215.311062 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -62.011 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -38.136 tors. eta vs tors. theta energy: -22.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.221429 Total energy: -512.549211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.549211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.549211 (E_RNA) where: Base-Base interactions energy: -312.084 where: short stacking energy: -142.393 Base-Backbone interact. energy: -0.906 local terms energy: -199.558729 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -49.632 flat angles C4'-P-C4' energy: -52.874 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -23.748 Dist. restrs. and SS energy: 0.000 (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: 135 Temperature: 1.285714 Total energy: -373.230787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.230787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.230787 (E_RNA) where: Base-Base interactions energy: -206.366 where: short stacking energy: -106.962 Base-Backbone interact. energy: 3.067 local terms energy: -169.931714 where: bonds (distance) C4'-P energy: -50.073 bonds (distance) P-C4' energy: -52.310 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -9.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -294.616283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.616283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.616283 (E_RNA) where: Base-Base interactions energy: -156.037 where: short stacking energy: -92.700 Base-Backbone interact. energy: -1.567 local terms energy: -137.012678 where: bonds (distance) C4'-P energy: -46.843 bonds (distance) P-C4' energy: -45.747 flat angles C4'-P-C4' energy: -41.590 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: 9.801 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: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -965.099298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.099298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.099298 (E_RNA) where: Base-Base interactions energy: -683.985 where: short stacking energy: -283.465 Base-Backbone interact. energy: -1.006 local terms energy: -280.107974 where: bonds (distance) C4'-P energy: -51.782 bonds (distance) P-C4' energy: -52.668 flat angles C4'-P-C4' energy: -59.656 flat angles P-C4'-P energy: -45.066 tors. eta vs tors. theta energy: -70.936 Dist. restrs. and SS energy: 0.000 (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: 136 Temperature: 0.964286 Total energy: -849.923677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.923677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.923677 (E_RNA) where: Base-Base interactions energy: -555.166 where: short stacking energy: -276.812 Base-Backbone interact. energy: -0.741 local terms energy: -294.017211 where: bonds (distance) C4'-P energy: -55.682 bonds (distance) P-C4' energy: -60.287 flat angles C4'-P-C4' energy: -58.412 flat angles P-C4'-P energy: -48.018 tors. eta vs tors. theta energy: -71.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.028571 Total energy: -728.701902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.701902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.701902 (E_RNA) where: Base-Base interactions energy: -483.238 where: short stacking energy: -207.299 Base-Backbone interact. energy: -0.011 local terms energy: -245.453198 where: bonds (distance) C4'-P energy: -48.619 bonds (distance) P-C4' energy: -66.250 flat angles C4'-P-C4' energy: -45.446 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.092857 Total energy: -644.854280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.854280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.854280 (E_RNA) where: Base-Base interactions energy: -424.880 where: short stacking energy: -187.880 Base-Backbone interact. energy: 0.525 local terms energy: -220.499682 where: bonds (distance) C4'-P energy: -51.610 bonds (distance) P-C4' energy: -50.775 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 0.000 (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: 136 Temperature: 1.157143 Total energy: -560.538221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.538221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.538221 (E_RNA) where: Base-Base interactions energy: -349.364 where: short stacking energy: -160.379 Base-Backbone interact. energy: -1.061 local terms energy: -210.113208 where: bonds (distance) C4'-P energy: -50.888 bonds (distance) P-C4' energy: -54.174 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -30.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.221429 Total energy: -501.424158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.424158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.424158 (E_RNA) where: Base-Base interactions energy: -300.938 where: short stacking energy: -141.282 Base-Backbone interact. energy: -0.258 local terms energy: -200.228545 where: bonds (distance) C4'-P energy: -50.353 bonds (distance) P-C4' energy: -49.064 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -28.358 Dist. restrs. and SS energy: 0.000 (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: 136 Temperature: 1.285714 Total energy: -383.985449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.985449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.985449 (E_RNA) where: Base-Base interactions energy: -188.451 where: short stacking energy: -96.456 Base-Backbone interact. energy: -0.524 local terms energy: -195.010398 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -52.624 flat angles C4'-P-C4' energy: -53.583 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -12.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -274.138333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.138333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.138333 (E_RNA) where: Base-Base interactions energy: -150.923 where: short stacking energy: -80.387 Base-Backbone interact. energy: 0.837 local terms energy: -124.052255 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -46.788 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: 16.805 Dist. restrs. and SS energy: 0.000 (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: 137 Temperature: 0.900000 Total energy: -960.771215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.771215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.771215 (E_RNA) where: Base-Base interactions energy: -679.071 where: short stacking energy: -286.887 Base-Backbone interact. energy: 2.090 local terms energy: -283.790111 where: bonds (distance) C4'-P energy: -50.988 bonds (distance) P-C4' energy: -56.441 flat angles C4'-P-C4' energy: -61.362 flat angles P-C4'-P energy: -43.033 tors. eta vs tors. theta energy: -71.966 Dist. restrs. and SS energy: 0.000 (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: 137 Temperature: 0.964286 Total energy: -853.796922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.796922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.796922 (E_RNA) where: Base-Base interactions energy: -573.607 where: short stacking energy: -293.272 Base-Backbone interact. energy: -1.648 local terms energy: -278.541512 where: bonds (distance) C4'-P energy: -50.581 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -64.887 flat angles P-C4'-P energy: -39.709 tors. eta vs tors. theta energy: -71.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.028571 Total energy: -719.126060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.126060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.126060 (E_RNA) where: Base-Base interactions energy: -482.706 where: short stacking energy: -223.885 Base-Backbone interact. energy: -0.458 local terms energy: -235.961534 where: bonds (distance) C4'-P energy: -43.863 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -61.035 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -54.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.092857 Total energy: -649.927499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.927499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.927499 (E_RNA) where: Base-Base interactions energy: -421.283 where: short stacking energy: -182.074 Base-Backbone interact. energy: -2.710 local terms energy: -225.935089 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -49.247 flat angles C4'-P-C4' energy: -63.666 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -40.811 Dist. restrs. and SS energy: 0.000 (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: 137 Temperature: 1.157143 Total energy: -579.233116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.233116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.233116 (E_RNA) where: Base-Base interactions energy: -377.177 where: short stacking energy: -183.145 Base-Backbone interact. energy: 0.286 local terms energy: -202.342352 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -53.129 flat angles C4'-P-C4' energy: -49.490 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -27.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.221429 Total energy: -489.302932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.302932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.302932 (E_RNA) where: Base-Base interactions energy: -294.391 where: short stacking energy: -125.581 Base-Backbone interact. energy: -2.207 local terms energy: -192.704843 where: bonds (distance) C4'-P energy: -58.071 bonds (distance) P-C4' energy: -52.281 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -14.741 Dist. restrs. and SS energy: 0.000 (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: 137 Temperature: 1.285714 Total energy: -360.006638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.006638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.006638 (E_RNA) where: Base-Base interactions energy: -191.381 where: short stacking energy: -108.876 Base-Backbone interact. energy: -0.028 local terms energy: -168.597011 where: bonds (distance) C4'-P energy: -52.673 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -11.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -303.144525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.144525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.144525 (E_RNA) where: Base-Base interactions energy: -150.383 where: short stacking energy: -82.984 Base-Backbone interact. energy: -0.244 local terms energy: -152.517356 where: bonds (distance) C4'-P energy: -45.797 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: 9.235 Dist. restrs. and SS energy: 0.000 (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: 138 Temperature: 0.900000 Total energy: -970.787566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.787566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.787566 (E_RNA) where: Base-Base interactions energy: -683.921 where: short stacking energy: -293.016 Base-Backbone interact. energy: -1.492 local terms energy: -285.375076 where: bonds (distance) C4'-P energy: -61.467 bonds (distance) P-C4' energy: -51.356 flat angles C4'-P-C4' energy: -55.077 flat angles P-C4'-P energy: -45.365 tors. eta vs tors. theta energy: -72.109 Dist. restrs. and SS energy: 0.000 (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: 138 Temperature: 0.964286 Total energy: -848.692700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.692700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.692700 (E_RNA) where: Base-Base interactions energy: -553.190 where: short stacking energy: -273.659 Base-Backbone interact. energy: -0.768 local terms energy: -294.734942 where: bonds (distance) C4'-P energy: -58.416 bonds (distance) P-C4' energy: -61.693 flat angles C4'-P-C4' energy: -50.839 flat angles P-C4'-P energy: -50.777 tors. eta vs tors. theta energy: -73.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.028571 Total energy: -725.641401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.641401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.641401 (E_RNA) where: Base-Base interactions energy: -470.474 where: short stacking energy: -202.755 Base-Backbone interact. energy: -1.321 local terms energy: -253.845871 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -58.038 flat angles C4'-P-C4' energy: -60.416 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.092857 Total energy: -665.715202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.715202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.715202 (E_RNA) where: Base-Base interactions energy: -425.594 where: short stacking energy: -211.610 Base-Backbone interact. energy: -1.089 local terms energy: -239.032063 where: bonds (distance) C4'-P energy: -51.852 bonds (distance) P-C4' energy: -58.340 flat angles C4'-P-C4' energy: -50.206 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: 0.000 (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: 138 Temperature: 1.157143 Total energy: -581.447108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.447108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.447108 (E_RNA) where: Base-Base interactions energy: -399.028 where: short stacking energy: -170.076 Base-Backbone interact. energy: -0.893 local terms energy: -181.526151 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -43.541 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -27.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.221429 Total energy: -515.566591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.566591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.566591 (E_RNA) where: Base-Base interactions energy: -311.989 where: short stacking energy: -125.560 Base-Backbone interact. energy: -0.312 local terms energy: -203.265449 where: bonds (distance) C4'-P energy: -54.835 bonds (distance) P-C4' energy: -59.589 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -17.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.285714 Total energy: -388.106147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.106147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.106147 (E_RNA) where: Base-Base interactions energy: -213.342 where: short stacking energy: -107.326 Base-Backbone interact. energy: -1.907 local terms energy: -172.857226 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -52.837 flat angles C4'-P-C4' energy: -44.353 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -12.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -289.151962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.151962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.151962 (E_RNA) where: Base-Base interactions energy: -143.965 where: short stacking energy: -82.730 Base-Backbone interact. energy: 0.751 local terms energy: -145.938059 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -49.993 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: 7.726 Dist. restrs. and SS energy: 0.000 (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: 139 Temperature: 0.900000 Total energy: -981.063069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.063069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.063069 (E_RNA) where: Base-Base interactions energy: -696.840 where: short stacking energy: -284.981 Base-Backbone interact. energy: -0.200 local terms energy: -284.022900 where: bonds (distance) C4'-P energy: -63.295 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -61.277 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -77.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.964286 Total energy: -841.719411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.719411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.719411 (E_RNA) where: Base-Base interactions energy: -573.230 where: short stacking energy: -294.039 Base-Backbone interact. energy: -1.571 local terms energy: -266.917989 where: bonds (distance) C4'-P energy: -48.309 bonds (distance) P-C4' energy: -51.072 flat angles C4'-P-C4' energy: -58.617 flat angles P-C4'-P energy: -38.179 tors. eta vs tors. theta energy: -70.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.028571 Total energy: -723.978757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.978757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.978757 (E_RNA) where: Base-Base interactions energy: -477.528 where: short stacking energy: -234.717 Base-Backbone interact. energy: -0.618 local terms energy: -245.832453 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -57.745 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -36.349 tors. eta vs tors. theta energy: -55.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.092857 Total energy: -658.168464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.168464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.168464 (E_RNA) where: Base-Base interactions energy: -420.767 where: short stacking energy: -185.813 Base-Backbone interact. energy: -1.707 local terms energy: -235.694258 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -57.418 flat angles C4'-P-C4' energy: -57.360 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -43.863 Dist. restrs. and SS energy: 0.000 (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: 139 Temperature: 1.157143 Total energy: -575.536392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.536392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.536392 (E_RNA) where: Base-Base interactions energy: -366.177 where: short stacking energy: -164.296 Base-Backbone interact. energy: -1.509 local terms energy: -207.850349 where: bonds (distance) C4'-P energy: -53.579 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -25.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.221429 Total energy: -498.510155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.510155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.510155 (E_RNA) where: Base-Base interactions energy: -307.318 where: short stacking energy: -141.892 Base-Backbone interact. energy: 0.820 local terms energy: -192.011859 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -51.094 flat angles C4'-P-C4' energy: -51.979 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -13.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.285714 Total energy: -419.624799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.624799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.624799 (E_RNA) where: Base-Base interactions energy: -257.312 where: short stacking energy: -136.727 Base-Backbone interact. energy: 0.020 local terms energy: -162.333195 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -16.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -300.351537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.351537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.351537 (E_RNA) where: Base-Base interactions energy: -142.906 where: short stacking energy: -86.365 Base-Backbone interact. energy: -1.119 local terms energy: -156.326397 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -51.361 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -2.790 Dist. restrs. and SS energy: 0.000 (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: 140 Temperature: 0.900000 Total energy: -958.085718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.085718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.085718 (E_RNA) where: Base-Base interactions energy: -658.886 where: short stacking energy: -284.943 Base-Backbone interact. energy: -0.997 local terms energy: -298.202788 where: bonds (distance) C4'-P energy: -61.251 bonds (distance) P-C4' energy: -56.068 flat angles C4'-P-C4' energy: -63.159 flat angles P-C4'-P energy: -42.251 tors. eta vs tors. theta energy: -75.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.964286 Total energy: -812.964660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.964660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.964660 (E_RNA) where: Base-Base interactions energy: -540.856 where: short stacking energy: -257.851 Base-Backbone interact. energy: -0.166 local terms energy: -271.942856 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -54.122 flat angles C4'-P-C4' energy: -56.426 flat angles P-C4'-P energy: -43.733 tors. eta vs tors. theta energy: -65.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.028571 Total energy: -715.694333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.694333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.694333 (E_RNA) where: Base-Base interactions energy: -470.869 where: short stacking energy: -219.189 Base-Backbone interact. energy: -1.749 local terms energy: -243.076610 where: bonds (distance) C4'-P energy: -51.031 bonds (distance) P-C4' energy: -62.437 flat angles C4'-P-C4' energy: -52.468 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.092857 Total energy: -699.769569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.769569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.769569 (E_RNA) where: Base-Base interactions energy: -461.625 where: short stacking energy: -210.678 Base-Backbone interact. energy: 0.585 local terms energy: -238.730026 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -56.097 flat angles C4'-P-C4' energy: -58.213 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -52.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.157143 Total energy: -595.330102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.330102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.330102 (E_RNA) where: Base-Base interactions energy: -368.650 where: short stacking energy: -175.490 Base-Backbone interact. energy: 0.075 local terms energy: -226.755009 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -52.458 flat angles C4'-P-C4' energy: -60.659 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.221429 Total energy: -514.312519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.312519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.312519 (E_RNA) where: Base-Base interactions energy: -321.944 where: short stacking energy: -153.138 Base-Backbone interact. energy: -0.132 local terms energy: -192.236659 where: bonds (distance) C4'-P energy: -48.082 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -38.052 tors. eta vs tors. theta energy: -18.424 Dist. restrs. and SS energy: 0.000 (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: 140 Temperature: 1.285714 Total energy: -381.703736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.703736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.703736 (E_RNA) where: Base-Base interactions energy: -192.763 where: short stacking energy: -102.433 Base-Backbone interact. energy: 2.777 local terms energy: -191.717321 where: bonds (distance) C4'-P energy: -58.888 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -5.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -344.730070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.730070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.730070 (E_RNA) where: Base-Base interactions energy: -189.313 where: short stacking energy: -102.930 Base-Backbone interact. energy: 0.974 local terms energy: -156.391202 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -59.435 flat angles C4'-P-C4' energy: -36.862 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -7.911 Dist. restrs. and SS energy: 0.000 (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: 141 Temperature: 0.900000 Total energy: -969.409299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.409299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.409299 (E_RNA) where: Base-Base interactions energy: -662.751 where: short stacking energy: -278.656 Base-Backbone interact. energy: -0.887 local terms energy: -305.771371 where: bonds (distance) C4'-P energy: -57.639 bonds (distance) P-C4' energy: -64.444 flat angles C4'-P-C4' energy: -60.477 flat angles P-C4'-P energy: -47.021 tors. eta vs tors. theta energy: -76.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.964286 Total energy: -835.031556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.031556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.031556 (E_RNA) where: Base-Base interactions energy: -549.775 where: short stacking energy: -253.690 Base-Backbone interact. energy: -0.521 local terms energy: -284.735349 where: bonds (distance) C4'-P energy: -52.355 bonds (distance) P-C4' energy: -64.734 flat angles C4'-P-C4' energy: -66.397 flat angles P-C4'-P energy: -37.256 tors. eta vs tors. theta energy: -63.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.028571 Total energy: -711.567826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.567826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.567826 (E_RNA) where: Base-Base interactions energy: -460.598 where: short stacking energy: -223.210 Base-Backbone interact. energy: -0.952 local terms energy: -250.017508 where: bonds (distance) C4'-P energy: -48.715 bonds (distance) P-C4' energy: -59.060 flat angles C4'-P-C4' energy: -55.608 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.092857 Total energy: -723.012175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.012175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.012175 (E_RNA) where: Base-Base interactions energy: -487.199 where: short stacking energy: -223.885 Base-Backbone interact. energy: -0.300 local terms energy: -235.512410 where: bonds (distance) C4'-P energy: -46.184 bonds (distance) P-C4' energy: -59.096 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -39.297 tors. eta vs tors. theta energy: -47.218 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: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.157143 Total energy: -569.662460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.662460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.662460 (E_RNA) where: Base-Base interactions energy: -363.938 where: short stacking energy: -178.635 Base-Backbone interact. energy: -1.800 local terms energy: -203.924649 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -54.589 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -23.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.221429 Total energy: -494.192768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.192768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.192768 (E_RNA) where: Base-Base interactions energy: -304.436 where: short stacking energy: -136.730 Base-Backbone interact. energy: -0.912 local terms energy: -188.844650 where: bonds (distance) C4'-P energy: -43.922 bonds (distance) P-C4' energy: -52.701 flat angles C4'-P-C4' energy: -47.241 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -18.017 Dist. restrs. and SS energy: 0.000 (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: 141 Temperature: 1.285714 Total energy: -406.515442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.515442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.515442 (E_RNA) where: Base-Base interactions energy: -215.726 where: short stacking energy: -118.686 Base-Backbone interact. energy: -1.698 local terms energy: -189.091614 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -53.299 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -17.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -357.568052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.568052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.568052 (E_RNA) where: Base-Base interactions energy: -197.083 where: short stacking energy: -101.498 Base-Backbone interact. energy: 2.933 local terms energy: -163.418458 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -54.027 flat angles C4'-P-C4' energy: -44.704 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -1.123 Dist. restrs. and SS energy: 0.000 (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: 142 Temperature: 0.900000 Total energy: -995.037184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.037184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.037184 (E_RNA) where: Base-Base interactions energy: -690.989 where: short stacking energy: -286.489 Base-Backbone interact. energy: -0.054 local terms energy: -303.994220 where: bonds (distance) C4'-P energy: -53.942 bonds (distance) P-C4' energy: -62.044 flat angles C4'-P-C4' energy: -64.221 flat angles P-C4'-P energy: -45.679 tors. eta vs tors. theta energy: -78.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.964286 Total energy: -824.216810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.216810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.216810 (E_RNA) where: Base-Base interactions energy: -562.744 where: short stacking energy: -277.712 Base-Backbone interact. energy: -1.838 local terms energy: -259.635297 where: bonds (distance) C4'-P energy: -52.919 bonds (distance) P-C4' energy: -55.255 flat angles C4'-P-C4' energy: -58.481 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -65.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.028571 Total energy: -721.633828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.633828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.633828 (E_RNA) where: Base-Base interactions energy: -466.957 where: short stacking energy: -233.811 Base-Backbone interact. energy: 0.719 local terms energy: -255.396090 where: bonds (distance) C4'-P energy: -53.410 bonds (distance) P-C4' energy: -64.296 flat angles C4'-P-C4' energy: -47.507 flat angles P-C4'-P energy: -41.327 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.092857 Total energy: -724.454648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.454648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.454648 (E_RNA) where: Base-Base interactions energy: -479.883 where: short stacking energy: -218.632 Base-Backbone interact. energy: -1.072 local terms energy: -243.498825 where: bonds (distance) C4'-P energy: -59.443 bonds (distance) P-C4' energy: -56.726 flat angles C4'-P-C4' energy: -50.046 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.000 (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: 142 Temperature: 1.157143 Total energy: -591.038138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.038138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.038138 (E_RNA) where: Base-Base interactions energy: -376.061 where: short stacking energy: -171.716 Base-Backbone interact. energy: -1.014 local terms energy: -213.963264 where: bonds (distance) C4'-P energy: -54.385 bonds (distance) P-C4' energy: -51.000 flat angles C4'-P-C4' energy: -52.493 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -33.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.221429 Total energy: -480.818918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.818918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.818918 (E_RNA) where: Base-Base interactions energy: -300.021 where: short stacking energy: -132.103 Base-Backbone interact. energy: -1.370 local terms energy: -179.428578 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -26.436 Dist. restrs. and SS energy: 0.000 (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: 142 Temperature: 1.285714 Total energy: -421.583851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.583851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.583851 (E_RNA) where: Base-Base interactions energy: -248.463 where: short stacking energy: -126.354 Base-Backbone interact. energy: -1.579 local terms energy: -171.542041 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -47.847 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -11.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -347.960513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.960513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.960513 (E_RNA) where: Base-Base interactions energy: -174.217 where: short stacking energy: -89.215 Base-Backbone interact. energy: 1.309 local terms energy: -175.052395 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -58.803 flat angles C4'-P-C4' energy: -53.345 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -0.525 Dist. restrs. and SS energy: 0.000 (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: 143 Temperature: 0.900000 Total energy: -982.994878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.994878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.994878 (E_RNA) where: Base-Base interactions energy: -683.068 where: short stacking energy: -282.856 Base-Backbone interact. energy: -0.965 local terms energy: -298.962807 where: bonds (distance) C4'-P energy: -60.861 bonds (distance) P-C4' energy: -63.532 flat angles C4'-P-C4' energy: -56.094 flat angles P-C4'-P energy: -39.070 tors. eta vs tors. theta energy: -79.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.964286 Total energy: -834.361446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.361446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.361446 (E_RNA) where: Base-Base interactions energy: -562.260 where: short stacking energy: -267.820 Base-Backbone interact. energy: -0.316 local terms energy: -271.785840 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -54.238 flat angles C4'-P-C4' energy: -57.693 flat angles P-C4'-P energy: -42.485 tors. eta vs tors. theta energy: -75.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.028571 Total energy: -721.203496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.203496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.203496 (E_RNA) where: Base-Base interactions energy: -495.491 where: short stacking energy: -234.159 Base-Backbone interact. energy: -0.751 local terms energy: -224.961825 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -51.847 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.092857 Total energy: -742.961959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.961959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.961959 (E_RNA) where: Base-Base interactions energy: -493.271 where: short stacking energy: -204.734 Base-Backbone interact. energy: 2.155 local terms energy: -251.846396 where: bonds (distance) C4'-P energy: -55.660 bonds (distance) P-C4' energy: -49.475 flat angles C4'-P-C4' energy: -49.241 flat angles P-C4'-P energy: -45.114 tors. eta vs tors. theta energy: -52.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.157143 Total energy: -626.624559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.624559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.624559 (E_RNA) where: Base-Base interactions energy: -392.487 where: short stacking energy: -195.559 Base-Backbone interact. energy: -1.410 local terms energy: -232.727302 where: bonds (distance) C4'-P energy: -55.464 bonds (distance) P-C4' energy: -61.736 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.221429 Total energy: -500.278889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.278889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.278889 (E_RNA) where: Base-Base interactions energy: -303.839 where: short stacking energy: -140.027 Base-Backbone interact. energy: -3.466 local terms energy: -192.974193 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -57.441 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -13.117 Dist. restrs. and SS energy: 0.000 (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: 143 Temperature: 1.285714 Total energy: -411.980910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.980910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.980910 (E_RNA) where: Base-Base interactions energy: -240.310 where: short stacking energy: -111.128 Base-Backbone interact. energy: -1.496 local terms energy: -170.174842 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -52.668 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -6.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -335.017952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.017952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.017952 (E_RNA) where: Base-Base interactions energy: -169.694 where: short stacking energy: -104.392 Base-Backbone interact. energy: 1.299 local terms energy: -166.623124 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -50.531 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -0.974 Dist. restrs. and SS energy: 0.000 (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: 144 Temperature: 0.900000 Total energy: -984.582568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.582568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.582568 (E_RNA) where: Base-Base interactions energy: -690.400 where: short stacking energy: -286.626 Base-Backbone interact. energy: -1.504 local terms energy: -292.678366 where: bonds (distance) C4'-P energy: -50.580 bonds (distance) P-C4' energy: -60.375 flat angles C4'-P-C4' energy: -60.891 flat angles P-C4'-P energy: -44.711 tors. eta vs tors. theta energy: -76.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.964286 Total energy: -862.086486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.086486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.086486 (E_RNA) where: Base-Base interactions energy: -572.964 where: short stacking energy: -290.868 Base-Backbone interact. energy: -0.599 local terms energy: -288.523035 where: bonds (distance) C4'-P energy: -57.295 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -67.688 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -75.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.028571 Total energy: -727.884064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.884064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.884064 (E_RNA) where: Base-Base interactions energy: -477.981 where: short stacking energy: -222.148 Base-Backbone interact. energy: -3.174 local terms energy: -246.729050 where: bonds (distance) C4'-P energy: -49.843 bonds (distance) P-C4' energy: -56.957 flat angles C4'-P-C4' energy: -45.403 flat angles P-C4'-P energy: -41.715 tors. eta vs tors. theta energy: -52.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.092857 Total energy: -760.903657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.903657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.903657 (E_RNA) where: Base-Base interactions energy: -514.093 where: short stacking energy: -215.945 Base-Backbone interact. energy: -2.890 local terms energy: -243.920382 where: bonds (distance) C4'-P energy: -48.090 bonds (distance) P-C4' energy: -58.167 flat angles C4'-P-C4' energy: -54.090 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.000 (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: 144 Temperature: 1.157143 Total energy: -652.070257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.070257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.070257 (E_RNA) where: Base-Base interactions energy: -420.232 where: short stacking energy: -197.287 Base-Backbone interact. energy: -1.572 local terms energy: -230.266189 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -52.944 flat angles C4'-P-C4' energy: -57.092 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.221429 Total energy: -530.298956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.298956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.298956 (E_RNA) where: Base-Base interactions energy: -330.661 where: short stacking energy: -164.420 Base-Backbone interact. energy: -2.411 local terms energy: -197.226619 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -49.598 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -21.287 Dist. restrs. and SS energy: 0.000 (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: 144 Temperature: 1.285714 Total energy: -405.204569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.204569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.204569 (E_RNA) where: Base-Base interactions energy: -224.671 where: short stacking energy: -114.891 Base-Backbone interact. energy: -1.564 local terms energy: -178.968858 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -51.719 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -12.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -307.035357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.035357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.035357 (E_RNA) where: Base-Base interactions energy: -152.695 where: short stacking energy: -109.419 Base-Backbone interact. energy: -0.780 local terms energy: -153.560849 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -7.144 Dist. restrs. and SS energy: 0.000 (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: 145 Temperature: 0.900000 Total energy: -1009.875805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.875805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.875805 (E_RNA) where: Base-Base interactions energy: -707.911 where: short stacking energy: -306.224 Base-Backbone interact. energy: -0.884 local terms energy: -301.081456 where: bonds (distance) C4'-P energy: -50.185 bonds (distance) P-C4' energy: -52.990 flat angles C4'-P-C4' energy: -69.656 flat angles P-C4'-P energy: -43.143 tors. eta vs tors. theta energy: -85.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.964286 Total energy: -851.463561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.463561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.463561 (E_RNA) where: Base-Base interactions energy: -582.327 where: short stacking energy: -276.605 Base-Backbone interact. energy: -0.448 local terms energy: -268.688963 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -55.467 flat angles C4'-P-C4' energy: -53.581 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -71.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.028571 Total energy: -731.516632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.516632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.516632 (E_RNA) where: Base-Base interactions energy: -489.482 where: short stacking energy: -232.414 Base-Backbone interact. energy: -1.150 local terms energy: -240.884538 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -44.168 tors. eta vs tors. theta energy: -57.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.092857 Total energy: -775.497140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.497140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.497140 (E_RNA) where: Base-Base interactions energy: -518.989 where: short stacking energy: -219.934 Base-Backbone interact. energy: -1.039 local terms energy: -255.468881 where: bonds (distance) C4'-P energy: -54.991 bonds (distance) P-C4' energy: -59.914 flat angles C4'-P-C4' energy: -58.526 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -54.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.157143 Total energy: -640.821797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.821797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.821797 (E_RNA) where: Base-Base interactions energy: -417.382 where: short stacking energy: -206.708 Base-Backbone interact. energy: -0.561 local terms energy: -222.879119 where: bonds (distance) C4'-P energy: -53.134 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -46.090 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.221429 Total energy: -508.643304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.643304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.643304 (E_RNA) where: Base-Base interactions energy: -314.581 where: short stacking energy: -151.494 Base-Backbone interact. energy: -0.929 local terms energy: -193.134188 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -52.408 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -26.247 Dist. restrs. and SS energy: 0.000 (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: 145 Temperature: 1.285714 Total energy: -427.442796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.442796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.442796 (E_RNA) where: Base-Base interactions energy: -246.462 where: short stacking energy: -114.508 Base-Backbone interact. energy: 1.346 local terms energy: -182.326423 where: bonds (distance) C4'-P energy: -50.265 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -15.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -307.525086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.525086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.525086 (E_RNA) where: Base-Base interactions energy: -136.497 where: short stacking energy: -81.946 Base-Backbone interact. energy: -2.633 local terms energy: -168.395248 where: bonds (distance) C4'-P energy: -50.541 bonds (distance) P-C4' energy: -60.007 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: 7.616 Dist. restrs. and SS energy: 0.000 (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: 146 Temperature: 0.900000 Total energy: -980.443363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.443363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.443363 (E_RNA) where: Base-Base interactions energy: -688.765 where: short stacking energy: -285.187 Base-Backbone interact. energy: -1.025 local terms energy: -290.652687 where: bonds (distance) C4'-P energy: -49.527 bonds (distance) P-C4' energy: -55.488 flat angles C4'-P-C4' energy: -64.902 flat angles P-C4'-P energy: -44.885 tors. eta vs tors. theta energy: -75.851 Dist. restrs. and SS energy: 0.000 (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: 146 Temperature: 0.964286 Total energy: -849.468961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.468961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.468961 (E_RNA) where: Base-Base interactions energy: -573.699 where: short stacking energy: -274.656 Base-Backbone interact. energy: -2.901 local terms energy: -272.868433 where: bonds (distance) C4'-P energy: -52.932 bonds (distance) P-C4' energy: -57.051 flat angles C4'-P-C4' energy: -55.314 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -71.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.028571 Total energy: -811.584207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.584207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.584207 (E_RNA) where: Base-Base interactions energy: -556.658 where: short stacking energy: -254.605 Base-Backbone interact. energy: -1.123 local terms energy: -253.802937 where: bonds (distance) C4'-P energy: -54.819 bonds (distance) P-C4' energy: -48.134 flat angles C4'-P-C4' energy: -62.898 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -63.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.092857 Total energy: -725.263309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.263309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.263309 (E_RNA) where: Base-Base interactions energy: -468.954 where: short stacking energy: -210.856 Base-Backbone interact. energy: -1.067 local terms energy: -255.242525 where: bonds (distance) C4'-P energy: -53.281 bonds (distance) P-C4' energy: -58.582 flat angles C4'-P-C4' energy: -54.123 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -54.760 Dist. restrs. and SS energy: 0.000 (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: 146 Temperature: 1.157143 Total energy: -623.367230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.367230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.367230 (E_RNA) where: Base-Base interactions energy: -404.763 where: short stacking energy: -190.736 Base-Backbone interact. energy: 0.128 local terms energy: -218.731957 where: bonds (distance) C4'-P energy: -52.693 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -54.594 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.221429 Total energy: -476.461159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.461159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.461159 (E_RNA) where: Base-Base interactions energy: -287.614 where: short stacking energy: -138.847 Base-Backbone interact. energy: -0.047 local terms energy: -188.800179 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -50.486 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -21.817 Dist. restrs. and SS energy: 0.000 (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: 146 Temperature: 1.285714 Total energy: -420.927040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.927040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.927040 (E_RNA) where: Base-Base interactions energy: -216.885 where: short stacking energy: -115.923 Base-Backbone interact. energy: 0.405 local terms energy: -204.447160 where: bonds (distance) C4'-P energy: -42.986 bonds (distance) P-C4' energy: -58.337 flat angles C4'-P-C4' energy: -50.527 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -18.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -294.965502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.965502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.965502 (E_RNA) where: Base-Base interactions energy: -152.441 where: short stacking energy: -101.788 Base-Backbone interact. energy: 1.626 local terms energy: -144.150309 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -53.588 flat angles C4'-P-C4' energy: -40.869 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: 4.847 Dist. restrs. and SS energy: 0.000 (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: 147 Temperature: 0.900000 Total energy: -1005.025986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.025986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.025986 (E_RNA) where: Base-Base interactions energy: -713.782 where: short stacking energy: -277.216 Base-Backbone interact. energy: -1.319 local terms energy: -289.925397 where: bonds (distance) C4'-P energy: -54.354 bonds (distance) P-C4' energy: -62.058 flat angles C4'-P-C4' energy: -55.612 flat angles P-C4'-P energy: -49.430 tors. eta vs tors. theta energy: -68.471 Dist. restrs. and SS energy: 0.000 (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: 147 Temperature: 0.964286 Total energy: -843.232346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.232346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.232346 (E_RNA) where: Base-Base interactions energy: -566.429 where: short stacking energy: -266.916 Base-Backbone interact. energy: -1.008 local terms energy: -275.796029 where: bonds (distance) C4'-P energy: -49.833 bonds (distance) P-C4' energy: -56.048 flat angles C4'-P-C4' energy: -61.351 flat angles P-C4'-P energy: -40.086 tors. eta vs tors. theta energy: -68.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.028571 Total energy: -809.461767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.461767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.461767 (E_RNA) where: Base-Base interactions energy: -551.908 where: short stacking energy: -241.896 Base-Backbone interact. energy: -1.525 local terms energy: -256.029023 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -54.521 flat angles C4'-P-C4' energy: -60.377 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -58.410 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: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.092857 Total energy: -720.968136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.968136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.968136 (E_RNA) where: Base-Base interactions energy: -488.820 where: short stacking energy: -217.351 Base-Backbone interact. energy: 2.642 local terms energy: -234.790191 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -52.303 flat angles C4'-P-C4' energy: -65.505 flat angles P-C4'-P energy: -38.952 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 0.000 (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: 147 Temperature: 1.157143 Total energy: -577.803584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.803584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.803584 (E_RNA) where: Base-Base interactions energy: -355.963 where: short stacking energy: -165.535 Base-Backbone interact. energy: -0.829 local terms energy: -221.011280 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -57.287 flat angles C4'-P-C4' energy: -54.519 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -30.533 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: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.221429 Total energy: -480.277686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.277686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.277686 (E_RNA) where: Base-Base interactions energy: -296.439 where: short stacking energy: -146.327 Base-Backbone interact. energy: -0.554 local terms energy: -183.285157 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -27.910 Dist. restrs. and SS energy: 0.000 (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: 147 Temperature: 1.285714 Total energy: -404.502392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.502392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.502392 (E_RNA) where: Base-Base interactions energy: -245.032 where: short stacking energy: -121.393 Base-Backbone interact. energy: 3.187 local terms energy: -162.658091 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -5.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -311.975717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.975717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.975717 (E_RNA) where: Base-Base interactions energy: -140.561 where: short stacking energy: -94.937 Base-Backbone interact. energy: 0.852 local terms energy: -172.266660 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -60.043 flat angles C4'-P-C4' energy: -46.220 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -2.163 Dist. restrs. and SS energy: 0.000 (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: 148 Temperature: 0.900000 Total energy: -1007.535874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.535874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.535874 (E_RNA) where: Base-Base interactions energy: -707.148 where: short stacking energy: -292.666 Base-Backbone interact. energy: -2.095 local terms energy: -298.292663 where: bonds (distance) C4'-P energy: -57.650 bonds (distance) P-C4' energy: -54.810 flat angles C4'-P-C4' energy: -67.351 flat angles P-C4'-P energy: -43.722 tors. eta vs tors. theta energy: -74.760 Dist. restrs. and SS energy: 0.000 (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: 148 Temperature: 0.964286 Total energy: -840.138288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.138288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.138288 (E_RNA) where: Base-Base interactions energy: -563.656 where: short stacking energy: -276.765 Base-Backbone interact. energy: 3.865 local terms energy: -280.347877 where: bonds (distance) C4'-P energy: -52.081 bonds (distance) P-C4' energy: -53.013 flat angles C4'-P-C4' energy: -63.731 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -70.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.028571 Total energy: -811.898001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.898001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.898001 (E_RNA) where: Base-Base interactions energy: -546.217 where: short stacking energy: -237.010 Base-Backbone interact. energy: -2.900 local terms energy: -262.780895 where: bonds (distance) C4'-P energy: -53.000 bonds (distance) P-C4' energy: -56.939 flat angles C4'-P-C4' energy: -57.925 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -61.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.092857 Total energy: -729.946719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.946719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.946719 (E_RNA) where: Base-Base interactions energy: -495.102 where: short stacking energy: -203.326 Base-Backbone interact. energy: -2.205 local terms energy: -232.640136 where: bonds (distance) C4'-P energy: -50.052 bonds (distance) P-C4' energy: -52.914 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -42.406 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 0.000 (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: 148 Temperature: 1.157143 Total energy: -566.578890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.578890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.578890 (E_RNA) where: Base-Base interactions energy: -354.425 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.681 local terms energy: -211.473360 where: bonds (distance) C4'-P energy: -52.082 bonds (distance) P-C4' energy: -52.223 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -33.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.221429 Total energy: -511.840553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.840553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.840553 (E_RNA) where: Base-Base interactions energy: -307.056 where: short stacking energy: -135.907 Base-Backbone interact. energy: -0.409 local terms energy: -204.375372 where: bonds (distance) C4'-P energy: -58.908 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -49.965 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -18.584 Dist. restrs. and SS energy: 0.000 (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: 148 Temperature: 1.285714 Total energy: -415.507083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.507083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.507083 (E_RNA) where: Base-Base interactions energy: -251.652 where: short stacking energy: -121.374 Base-Backbone interact. energy: -1.126 local terms energy: -162.729454 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -6.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -297.997857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.997857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.997857 (E_RNA) where: Base-Base interactions energy: -146.087 where: short stacking energy: -75.889 Base-Backbone interact. energy: 0.298 local terms energy: -152.209271 where: bonds (distance) C4'-P energy: -55.781 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -52.156 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: 12.007 Dist. restrs. and SS energy: 0.000 (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: 149 Temperature: 0.900000 Total energy: -990.594629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.594629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.594629 (E_RNA) where: Base-Base interactions energy: -703.883 where: short stacking energy: -288.115 Base-Backbone interact. energy: -0.307 local terms energy: -286.404404 where: bonds (distance) C4'-P energy: -56.673 bonds (distance) P-C4' energy: -55.220 flat angles C4'-P-C4' energy: -58.787 flat angles P-C4'-P energy: -41.722 tors. eta vs tors. theta energy: -74.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.964286 Total energy: -871.862118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.862118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.862118 (E_RNA) where: Base-Base interactions energy: -589.546 where: short stacking energy: -274.414 Base-Backbone interact. energy: -1.074 local terms energy: -281.681600 where: bonds (distance) C4'-P energy: -56.691 bonds (distance) P-C4' energy: -55.837 flat angles C4'-P-C4' energy: -55.992 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -77.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.028571 Total energy: -792.068118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.068118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.068118 (E_RNA) where: Base-Base interactions energy: -522.389 where: short stacking energy: -236.116 Base-Backbone interact. energy: -1.380 local terms energy: -268.299030 where: bonds (distance) C4'-P energy: -63.980 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -61.060 flat angles P-C4'-P energy: -42.316 tors. eta vs tors. theta energy: -53.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.092857 Total energy: -716.711006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.711006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.711006 (E_RNA) where: Base-Base interactions energy: -479.118 where: short stacking energy: -206.443 Base-Backbone interact. energy: 3.343 local terms energy: -240.936285 where: bonds (distance) C4'-P energy: -57.880 bonds (distance) P-C4' energy: -51.465 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.000 (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: 149 Temperature: 1.157143 Total energy: -573.488808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.488808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.488808 (E_RNA) where: Base-Base interactions energy: -346.971 where: short stacking energy: -165.256 Base-Backbone interact. energy: -1.040 local terms energy: -225.477733 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -55.986 flat angles C4'-P-C4' energy: -53.542 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.221429 Total energy: -543.433154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.433154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.433154 (E_RNA) where: Base-Base interactions energy: -344.950 where: short stacking energy: -175.199 Base-Backbone interact. energy: -1.730 local terms energy: -196.753822 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -53.127 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 0.000 (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: 149 Temperature: 1.285714 Total energy: -398.114398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.114398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.114398 (E_RNA) where: Base-Base interactions energy: -240.742 where: short stacking energy: -130.266 Base-Backbone interact. energy: -0.463 local terms energy: -156.909476 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -10.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -282.943156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.943156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.943156 (E_RNA) where: Base-Base interactions energy: -124.263 where: short stacking energy: -74.175 Base-Backbone interact. energy: 5.613 local terms energy: -164.293191 where: bonds (distance) C4'-P energy: -55.661 bonds (distance) P-C4' energy: -52.591 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: 11.273 Dist. restrs. and SS energy: 0.000 (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: 150 Temperature: 0.900000 Total energy: -989.604546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.604546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.604546 (E_RNA) where: Base-Base interactions energy: -698.845 where: short stacking energy: -294.861 Base-Backbone interact. energy: -2.253 local terms energy: -288.506933 where: bonds (distance) C4'-P energy: -62.078 bonds (distance) P-C4' energy: -53.783 flat angles C4'-P-C4' energy: -56.808 flat angles P-C4'-P energy: -43.302 tors. eta vs tors. theta energy: -72.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.964286 Total energy: -834.273198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.273198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.273198 (E_RNA) where: Base-Base interactions energy: -553.582 where: short stacking energy: -268.518 Base-Backbone interact. energy: -1.048 local terms energy: -280.144752 where: bonds (distance) C4'-P energy: -62.937 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -62.970 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -73.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.028571 Total energy: -734.160033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.160033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.160033 (E_RNA) where: Base-Base interactions energy: -498.133 where: short stacking energy: -215.512 Base-Backbone interact. energy: -1.337 local terms energy: -234.690124 where: bonds (distance) C4'-P energy: -52.814 bonds (distance) P-C4' energy: -50.710 flat angles C4'-P-C4' energy: -51.765 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.092857 Total energy: -776.048688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.048688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.048688 (E_RNA) where: Base-Base interactions energy: -518.161 where: short stacking energy: -246.311 Base-Backbone interact. energy: -1.611 local terms energy: -256.276520 where: bonds (distance) C4'-P energy: -47.750 bonds (distance) P-C4' energy: -50.680 flat angles C4'-P-C4' energy: -53.432 flat angles P-C4'-P energy: -41.297 tors. eta vs tors. theta energy: -63.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.157143 Total energy: -564.829283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.829283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.829283 (E_RNA) where: Base-Base interactions energy: -343.543 where: short stacking energy: -161.389 Base-Backbone interact. energy: -0.430 local terms energy: -220.856432 where: bonds (distance) C4'-P energy: -49.253 bonds (distance) P-C4' energy: -56.521 flat angles C4'-P-C4' energy: -46.790 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -29.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.221429 Total energy: -560.642937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.642937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.642937 (E_RNA) where: Base-Base interactions energy: -362.464 where: short stacking energy: -149.717 Base-Backbone interact. energy: -0.435 local terms energy: -197.744452 where: bonds (distance) C4'-P energy: -51.331 bonds (distance) P-C4' energy: -54.896 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -22.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.285714 Total energy: -414.870967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.870967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.870967 (E_RNA) where: Base-Base interactions energy: -224.354 where: short stacking energy: -98.937 Base-Backbone interact. energy: 1.282 local terms energy: -191.798901 where: bonds (distance) C4'-P energy: -50.406 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -9.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -311.785940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.785940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.785940 (E_RNA) where: Base-Base interactions energy: -141.247 where: short stacking energy: -83.102 Base-Backbone interact. energy: -1.044 local terms energy: -169.494695 where: bonds (distance) C4'-P energy: -58.096 bonds (distance) P-C4' energy: -58.089 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: 7.475 Dist. restrs. and SS energy: 0.000 (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: 151 Temperature: 0.900000 Total energy: -995.375326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.375326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.375326 (E_RNA) where: Base-Base interactions energy: -694.361 where: short stacking energy: -289.959 Base-Backbone interact. energy: -1.294 local terms energy: -299.720378 where: bonds (distance) C4'-P energy: -70.174 bonds (distance) P-C4' energy: -53.435 flat angles C4'-P-C4' energy: -59.367 flat angles P-C4'-P energy: -44.544 tors. eta vs tors. theta energy: -72.200 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: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.964286 Total energy: -837.910028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.910028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.910028 (E_RNA) where: Base-Base interactions energy: -555.879 where: short stacking energy: -263.975 Base-Backbone interact. energy: -0.904 local terms energy: -281.126953 where: bonds (distance) C4'-P energy: -58.906 bonds (distance) P-C4' energy: -49.854 flat angles C4'-P-C4' energy: -55.005 flat angles P-C4'-P energy: -41.608 tors. eta vs tors. theta energy: -75.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.028571 Total energy: -747.052856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.052856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.052856 (E_RNA) where: Base-Base interactions energy: -508.584 where: short stacking energy: -217.806 Base-Backbone interact. energy: 0.290 local terms energy: -238.758830 where: bonds (distance) C4'-P energy: -53.038 bonds (distance) P-C4' energy: -54.310 flat angles C4'-P-C4' energy: -58.934 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.092857 Total energy: -760.926993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.926993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.926993 (E_RNA) where: Base-Base interactions energy: -489.883 where: short stacking energy: -222.300 Base-Backbone interact. energy: -1.198 local terms energy: -269.845489 where: bonds (distance) C4'-P energy: -52.229 bonds (distance) P-C4' energy: -58.156 flat angles C4'-P-C4' energy: -57.742 flat angles P-C4'-P energy: -36.075 tors. eta vs tors. theta energy: -65.644 Dist. restrs. and SS energy: 0.000 (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: 151 Temperature: 1.157143 Total energy: -564.737191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.737191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.737191 (E_RNA) where: Base-Base interactions energy: -349.810 where: short stacking energy: -167.251 Base-Backbone interact. energy: -1.285 local terms energy: -213.642235 where: bonds (distance) C4'-P energy: -49.134 bonds (distance) P-C4' energy: -50.304 flat angles C4'-P-C4' energy: -54.376 flat angles P-C4'-P energy: -36.160 tors. eta vs tors. theta energy: -23.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.221429 Total energy: -539.814369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.814369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.814369 (E_RNA) where: Base-Base interactions energy: -336.876 where: short stacking energy: -152.213 Base-Backbone interact. energy: 1.504 local terms energy: -204.442477 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -52.521 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 0.000 (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: 151 Temperature: 1.285714 Total energy: -412.623918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.623918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.623918 (E_RNA) where: Base-Base interactions energy: -244.726 where: short stacking energy: -119.218 Base-Backbone interact. energy: -1.480 local terms energy: -166.418212 where: bonds (distance) C4'-P energy: -48.038 bonds (distance) P-C4' energy: -52.695 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -4.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -295.901408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.901408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.901408 (E_RNA) where: Base-Base interactions energy: -129.318 where: short stacking energy: -78.188 Base-Backbone interact. energy: -0.905 local terms energy: -165.678229 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -61.940 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: 3.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1014.700626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.700626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.700626 (E_RNA) where: Base-Base interactions energy: -718.913 where: short stacking energy: -299.306 Base-Backbone interact. energy: -1.587 local terms energy: -294.201299 where: bonds (distance) C4'-P energy: -55.947 bonds (distance) P-C4' energy: -63.351 flat angles C4'-P-C4' energy: -57.260 flat angles P-C4'-P energy: -44.150 tors. eta vs tors. theta energy: -73.493 Dist. restrs. and SS energy: 0.000 (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: 152 Temperature: 0.964286 Total energy: -831.868923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.868923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.868923 (E_RNA) where: Base-Base interactions energy: -553.018 where: short stacking energy: -266.598 Base-Backbone interact. energy: -1.219 local terms energy: -277.632260 where: bonds (distance) C4'-P energy: -55.543 bonds (distance) P-C4' energy: -49.078 flat angles C4'-P-C4' energy: -60.451 flat angles P-C4'-P energy: -44.187 tors. eta vs tors. theta energy: -68.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.028571 Total energy: -799.885244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.885244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.885244 (E_RNA) where: Base-Base interactions energy: -537.149 where: short stacking energy: -236.831 Base-Backbone interact. energy: -1.485 local terms energy: -261.250759 where: bonds (distance) C4'-P energy: -53.075 bonds (distance) P-C4' energy: -50.295 flat angles C4'-P-C4' energy: -60.329 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -62.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.092857 Total energy: -716.986520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.986520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.986520 (E_RNA) where: Base-Base interactions energy: -493.399 where: short stacking energy: -202.794 Base-Backbone interact. energy: 1.344 local terms energy: -224.931875 where: bonds (distance) C4'-P energy: -53.489 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -54.139 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 0.000 (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: 152 Temperature: 1.157143 Total energy: -604.773941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.773941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.773941 (E_RNA) where: Base-Base interactions energy: -381.633 where: short stacking energy: -171.337 Base-Backbone interact. energy: 0.307 local terms energy: -223.447875 where: bonds (distance) C4'-P energy: -54.451 bonds (distance) P-C4' energy: -52.744 flat angles C4'-P-C4' energy: -54.093 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -31.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.221429 Total energy: -545.118236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.118236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.118236 (E_RNA) where: Base-Base interactions energy: -351.524 where: short stacking energy: -167.800 Base-Backbone interact. energy: 2.072 local terms energy: -195.665736 where: bonds (distance) C4'-P energy: -52.022 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -32.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.285714 Total energy: -330.915857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.915857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.915857 (E_RNA) where: Base-Base interactions energy: -157.925 where: short stacking energy: -97.491 Base-Backbone interact. energy: 1.049 local terms energy: -174.039800 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -57.882 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: 1.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -346.526439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.526439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.526439 (E_RNA) where: Base-Base interactions energy: -180.246 where: short stacking energy: -91.849 Base-Backbone interact. energy: 0.598 local terms energy: -166.878226 where: bonds (distance) C4'-P energy: -53.328 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -38.809 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -0.755 Dist. restrs. and SS energy: 0.000 (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: 153 Temperature: 0.900000 Total energy: -977.794883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.794883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.794883 (E_RNA) where: Base-Base interactions energy: -695.388 where: short stacking energy: -281.263 Base-Backbone interact. energy: -0.017 local terms energy: -282.390006 where: bonds (distance) C4'-P energy: -56.523 bonds (distance) P-C4' energy: -61.164 flat angles C4'-P-C4' energy: -53.659 flat angles P-C4'-P energy: -41.256 tors. eta vs tors. theta energy: -69.788 Dist. restrs. and SS energy: 0.000 (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: 153 Temperature: 0.964286 Total energy: -838.376884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.376884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.376884 (E_RNA) where: Base-Base interactions energy: -562.781 where: short stacking energy: -267.194 Base-Backbone interact. energy: -0.057 local terms energy: -275.538529 where: bonds (distance) C4'-P energy: -59.643 bonds (distance) P-C4' energy: -57.740 flat angles C4'-P-C4' energy: -52.596 flat angles P-C4'-P energy: -40.173 tors. eta vs tors. theta energy: -65.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.028571 Total energy: -804.175923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.175923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.175923 (E_RNA) where: Base-Base interactions energy: -541.294 where: short stacking energy: -241.136 Base-Backbone interact. energy: -3.465 local terms energy: -259.417692 where: bonds (distance) C4'-P energy: -53.211 bonds (distance) P-C4' energy: -54.299 flat angles C4'-P-C4' energy: -55.987 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -62.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.092857 Total energy: -721.922146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.922146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.922146 (E_RNA) where: Base-Base interactions energy: -493.906 where: short stacking energy: -211.847 Base-Backbone interact. energy: 0.475 local terms energy: -228.490645 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -63.600 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 0.000 (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: 153 Temperature: 1.157143 Total energy: -558.664844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.664844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.664844 (E_RNA) where: Base-Base interactions energy: -343.552 where: short stacking energy: -156.711 Base-Backbone interact. energy: -0.488 local terms energy: -214.624907 where: bonds (distance) C4'-P energy: -55.183 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -59.582 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -18.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.221429 Total energy: -525.874666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.874666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.874666 (E_RNA) where: Base-Base interactions energy: -328.269 where: short stacking energy: -160.766 Base-Backbone interact. energy: 1.240 local terms energy: -198.845617 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -56.163 flat angles C4'-P-C4' energy: -43.609 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -21.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.285714 Total energy: -323.371003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.371003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.371003 (E_RNA) where: Base-Base interactions energy: -161.664 where: short stacking energy: -86.726 Base-Backbone interact. energy: 2.106 local terms energy: -163.812685 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: 2.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -359.912870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.912870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.912870 (E_RNA) where: Base-Base interactions energy: -192.009 where: short stacking energy: -94.965 Base-Backbone interact. energy: 0.482 local terms energy: -168.386358 where: bonds (distance) C4'-P energy: -59.495 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: 0.747 Dist. restrs. and SS energy: 0.000 (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: 154 Temperature: 0.900000 Total energy: -985.495594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.495594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.495594 (E_RNA) where: Base-Base interactions energy: -709.752 where: short stacking energy: -302.449 Base-Backbone interact. energy: -2.718 local terms energy: -273.025585 where: bonds (distance) C4'-P energy: -59.103 bonds (distance) P-C4' energy: -53.482 flat angles C4'-P-C4' energy: -54.369 flat angles P-C4'-P energy: -36.514 tors. eta vs tors. theta energy: -69.557 Dist. restrs. and SS energy: 0.000 (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: 154 Temperature: 0.964286 Total energy: -837.443507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.443507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.443507 (E_RNA) where: Base-Base interactions energy: -561.494 where: short stacking energy: -280.101 Base-Backbone interact. energy: -0.396 local terms energy: -275.553000 where: bonds (distance) C4'-P energy: -54.851 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -56.248 flat angles P-C4'-P energy: -39.520 tors. eta vs tors. theta energy: -72.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.028571 Total energy: -791.233366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.233366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.233366 (E_RNA) where: Base-Base interactions energy: -526.786 where: short stacking energy: -240.511 Base-Backbone interact. energy: -1.774 local terms energy: -262.672901 where: bonds (distance) C4'-P energy: -52.937 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -57.558 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -68.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.092857 Total energy: -742.369727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.369727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.369727 (E_RNA) where: Base-Base interactions energy: -499.237 where: short stacking energy: -209.675 Base-Backbone interact. energy: -1.746 local terms energy: -241.386833 where: bonds (distance) C4'-P energy: -46.761 bonds (distance) P-C4' energy: -55.804 flat angles C4'-P-C4' energy: -61.355 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: 0.000 (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: 154 Temperature: 1.157143 Total energy: -584.661543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.661543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.661543 (E_RNA) where: Base-Base interactions energy: -350.912 where: short stacking energy: -153.944 Base-Backbone interact. energy: 0.958 local terms energy: -234.706993 where: bonds (distance) C4'-P energy: -54.851 bonds (distance) P-C4' energy: -57.758 flat angles C4'-P-C4' energy: -58.312 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -27.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.221429 Total energy: -516.838304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.838304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.838304 (E_RNA) where: Base-Base interactions energy: -298.258 where: short stacking energy: -135.585 Base-Backbone interact. energy: -0.705 local terms energy: -217.875686 where: bonds (distance) C4'-P energy: -55.023 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -60.867 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -29.161 Dist. restrs. and SS energy: 0.000 (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: 154 Temperature: 1.285714 Total energy: -408.559132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.559132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.559132 (E_RNA) where: Base-Base interactions energy: -234.729 where: short stacking energy: -119.915 Base-Backbone interact. energy: -0.898 local terms energy: -172.931888 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -54.293 flat angles C4'-P-C4' energy: -48.873 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -4.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -321.699137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.699137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.699137 (E_RNA) where: Base-Base interactions energy: -159.294 where: short stacking energy: -97.768 Base-Backbone interact. energy: -0.387 local terms energy: -162.018726 where: bonds (distance) C4'-P energy: -48.015 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -2.610 Dist. restrs. and SS energy: 0.000 (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: 155 Temperature: 0.900000 Total energy: -1003.152090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.152090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.152090 (E_RNA) where: Base-Base interactions energy: -721.824 where: short stacking energy: -304.339 Base-Backbone interact. energy: -3.487 local terms energy: -277.841381 where: bonds (distance) C4'-P energy: -54.672 bonds (distance) P-C4' energy: -60.771 flat angles C4'-P-C4' energy: -55.856 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -68.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.964286 Total energy: -866.124941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.124941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.124941 (E_RNA) where: Base-Base interactions energy: -574.941 where: short stacking energy: -282.004 Base-Backbone interact. energy: -0.483 local terms energy: -290.701017 where: bonds (distance) C4'-P energy: -47.733 bonds (distance) P-C4' energy: -61.096 flat angles C4'-P-C4' energy: -65.318 flat angles P-C4'-P energy: -39.490 tors. eta vs tors. theta energy: -77.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.028571 Total energy: -793.463662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.463662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.463662 (E_RNA) where: Base-Base interactions energy: -525.074 where: short stacking energy: -239.401 Base-Backbone interact. energy: -2.016 local terms energy: -266.374436 where: bonds (distance) C4'-P energy: -52.336 bonds (distance) P-C4' energy: -54.681 flat angles C4'-P-C4' energy: -53.478 flat angles P-C4'-P energy: -39.847 tors. eta vs tors. theta energy: -66.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.092857 Total energy: -732.995021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.995021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.995021 (E_RNA) where: Base-Base interactions energy: -485.335 where: short stacking energy: -219.307 Base-Backbone interact. energy: -0.884 local terms energy: -246.775914 where: bonds (distance) C4'-P energy: -50.782 bonds (distance) P-C4' energy: -52.752 flat angles C4'-P-C4' energy: -53.326 flat angles P-C4'-P energy: -38.613 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.000 (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: 155 Temperature: 1.157143 Total energy: -611.134979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.134979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.134979 (E_RNA) where: Base-Base interactions energy: -386.790 where: short stacking energy: -190.263 Base-Backbone interact. energy: -1.310 local terms energy: -224.083620 where: bonds (distance) C4'-P energy: -55.298 bonds (distance) P-C4' energy: -54.866 flat angles C4'-P-C4' energy: -44.690 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.221429 Total energy: -508.054283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.054283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.054283 (E_RNA) where: Base-Base interactions energy: -301.184 where: short stacking energy: -133.778 Base-Backbone interact. energy: -3.057 local terms energy: -203.813655 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -51.627 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -38.648 tors. eta vs tors. theta energy: -19.297 Dist. restrs. and SS energy: 0.000 (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: 155 Temperature: 1.285714 Total energy: -422.549389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.549389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.549389 (E_RNA) where: Base-Base interactions energy: -254.262 where: short stacking energy: -121.835 Base-Backbone interact. energy: -1.175 local terms energy: -167.112037 where: bonds (distance) C4'-P energy: -52.619 bonds (distance) P-C4' energy: -45.235 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -9.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -321.209857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.209857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.209857 (E_RNA) where: Base-Base interactions energy: -157.068 where: short stacking energy: -106.292 Base-Backbone interact. energy: 2.006 local terms energy: -166.147481 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -53.621 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -5.358 Dist. restrs. and SS energy: 0.000 (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: 156 Temperature: 0.900000 Total energy: -1001.803284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.803284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.803284 (E_RNA) where: Base-Base interactions energy: -712.469 where: short stacking energy: -300.399 Base-Backbone interact. energy: -1.729 local terms energy: -287.605154 where: bonds (distance) C4'-P energy: -55.174 bonds (distance) P-C4' energy: -52.368 flat angles C4'-P-C4' energy: -63.084 flat angles P-C4'-P energy: -40.684 tors. eta vs tors. theta energy: -76.296 Dist. restrs. and SS energy: 0.000 (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: 156 Temperature: 0.964286 Total energy: -857.926372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.926372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.926372 (E_RNA) where: Base-Base interactions energy: -579.189 where: short stacking energy: -282.536 Base-Backbone interact. energy: -1.782 local terms energy: -276.955488 where: bonds (distance) C4'-P energy: -50.676 bonds (distance) P-C4' energy: -47.565 flat angles C4'-P-C4' energy: -63.193 flat angles P-C4'-P energy: -44.787 tors. eta vs tors. theta energy: -70.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.028571 Total energy: -773.136281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.136281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.136281 (E_RNA) where: Base-Base interactions energy: -500.984 where: short stacking energy: -226.429 Base-Backbone interact. energy: -0.084 local terms energy: -272.068936 where: bonds (distance) C4'-P energy: -53.480 bonds (distance) P-C4' energy: -55.458 flat angles C4'-P-C4' energy: -62.678 flat angles P-C4'-P energy: -37.996 tors. eta vs tors. theta energy: -62.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.092857 Total energy: -729.062619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.062619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.062619 (E_RNA) where: Base-Base interactions energy: -486.884 where: short stacking energy: -218.220 Base-Backbone interact. energy: -0.799 local terms energy: -241.379437 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -52.548 flat angles C4'-P-C4' energy: -58.333 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.000 (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: 156 Temperature: 1.157143 Total energy: -564.878693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.878693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.878693 (E_RNA) where: Base-Base interactions energy: -355.374 where: short stacking energy: -163.510 Base-Backbone interact. energy: -1.606 local terms energy: -207.899000 where: bonds (distance) C4'-P energy: -49.600 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -44.353 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -30.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.221429 Total energy: -494.015906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.015906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.015906 (E_RNA) where: Base-Base interactions energy: -275.934 where: short stacking energy: -127.278 Base-Backbone interact. energy: -1.315 local terms energy: -216.767157 where: bonds (distance) C4'-P energy: -54.729 bonds (distance) P-C4' energy: -57.861 flat angles C4'-P-C4' energy: -49.545 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -29.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.285714 Total energy: -468.531425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.531425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.531425 (E_RNA) where: Base-Base interactions energy: -277.798 where: short stacking energy: -144.336 Base-Backbone interact. energy: -0.387 local terms energy: -190.346324 where: bonds (distance) C4'-P energy: -34.908 bonds (distance) P-C4' energy: -52.653 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -26.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -278.261297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.261297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.261297 (E_RNA) where: Base-Base interactions energy: -126.090 where: short stacking energy: -65.359 Base-Backbone interact. energy: -1.108 local terms energy: -151.063193 where: bonds (distance) C4'-P energy: -54.182 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: 11.294 Dist. restrs. and SS energy: 0.000 (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: 157 Temperature: 0.900000 Total energy: -996.422539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.422539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.422539 (E_RNA) where: Base-Base interactions energy: -708.376 where: short stacking energy: -281.697 Base-Backbone interact. energy: -1.716 local terms energy: -286.330231 where: bonds (distance) C4'-P energy: -56.333 bonds (distance) P-C4' energy: -60.551 flat angles C4'-P-C4' energy: -60.709 flat angles P-C4'-P energy: -39.122 tors. eta vs tors. theta energy: -69.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.964286 Total energy: -853.734739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.734739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.734739 (E_RNA) where: Base-Base interactions energy: -572.704 where: short stacking energy: -266.044 Base-Backbone interact. energy: -0.882 local terms energy: -280.149447 where: bonds (distance) C4'-P energy: -57.155 bonds (distance) P-C4' energy: -56.171 flat angles C4'-P-C4' energy: -52.613 flat angles P-C4'-P energy: -40.451 tors. eta vs tors. theta energy: -73.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.028571 Total energy: -787.178676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.178676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.178676 (E_RNA) where: Base-Base interactions energy: -529.357 where: short stacking energy: -232.936 Base-Backbone interact. energy: -1.817 local terms energy: -256.004015 where: bonds (distance) C4'-P energy: -51.891 bonds (distance) P-C4' energy: -61.414 flat angles C4'-P-C4' energy: -56.055 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -59.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.092857 Total energy: -753.841028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.841028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.841028 (E_RNA) where: Base-Base interactions energy: -506.354 where: short stacking energy: -220.738 Base-Backbone interact. energy: -1.630 local terms energy: -245.856844 where: bonds (distance) C4'-P energy: -52.792 bonds (distance) P-C4' energy: -49.682 flat angles C4'-P-C4' energy: -52.539 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -55.376 Dist. restrs. and SS energy: 0.000 (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: 157 Temperature: 1.157143 Total energy: -554.923671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.923671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.923671 (E_RNA) where: Base-Base interactions energy: -341.680 where: short stacking energy: -144.457 Base-Backbone interact. energy: 2.434 local terms energy: -215.677697 where: bonds (distance) C4'-P energy: -53.945 bonds (distance) P-C4' energy: -49.368 flat angles C4'-P-C4' energy: -53.216 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -30.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.221429 Total energy: -488.152248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.152248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.152248 (E_RNA) where: Base-Base interactions energy: -303.417 where: short stacking energy: -136.794 Base-Backbone interact. energy: -0.622 local terms energy: -184.112434 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -53.453 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -15.382 Dist. restrs. and SS energy: 0.000 (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: 157 Temperature: 1.285714 Total energy: -442.472014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.472014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.472014 (E_RNA) where: Base-Base interactions energy: -273.640 where: short stacking energy: -124.789 Base-Backbone interact. energy: 1.281 local terms energy: -170.112585 where: bonds (distance) C4'-P energy: -57.214 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -41.396 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -14.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -275.251270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.251270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.251270 (E_RNA) where: Base-Base interactions energy: -138.179 where: short stacking energy: -75.085 Base-Backbone interact. energy: 1.076 local terms energy: -138.147871 where: bonds (distance) C4'-P energy: -49.320 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: 4.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1001.053272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.053272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.053272 (E_RNA) where: Base-Base interactions energy: -710.519 where: short stacking energy: -285.827 Base-Backbone interact. energy: -0.464 local terms energy: -290.070645 where: bonds (distance) C4'-P energy: -62.808 bonds (distance) P-C4' energy: -56.795 flat angles C4'-P-C4' energy: -60.720 flat angles P-C4'-P energy: -43.472 tors. eta vs tors. theta energy: -66.276 Dist. restrs. and SS energy: 0.000 (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: 158 Temperature: 0.964286 Total energy: -839.075834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.075834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.075834 (E_RNA) where: Base-Base interactions energy: -562.300 where: short stacking energy: -257.331 Base-Backbone interact. energy: 1.909 local terms energy: -278.685091 where: bonds (distance) C4'-P energy: -62.345 bonds (distance) P-C4' energy: -63.441 flat angles C4'-P-C4' energy: -53.198 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -67.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.028571 Total energy: -763.867845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.867845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.867845 (E_RNA) where: Base-Base interactions energy: -512.292 where: short stacking energy: -226.799 Base-Backbone interact. energy: -0.839 local terms energy: -250.736495 where: bonds (distance) C4'-P energy: -58.731 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -52.144 flat angles P-C4'-P energy: -35.812 tors. eta vs tors. theta energy: -60.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.092857 Total energy: -734.799893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.799893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.799893 (E_RNA) where: Base-Base interactions energy: -505.429 where: short stacking energy: -217.748 Base-Backbone interact. energy: -1.496 local terms energy: -227.874624 where: bonds (distance) C4'-P energy: -45.743 bonds (distance) P-C4' energy: -51.622 flat angles C4'-P-C4' energy: -49.984 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: 0.000 (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: 158 Temperature: 1.157143 Total energy: -561.648635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.648635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.648635 (E_RNA) where: Base-Base interactions energy: -356.837 where: short stacking energy: -160.869 Base-Backbone interact. energy: -0.564 local terms energy: -207.558181 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -57.921 flat angles C4'-P-C4' energy: -48.663 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -29.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.311 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.221429 Total energy: -517.836693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.836693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.836693 (E_RNA) where: Base-Base interactions energy: -318.540 where: short stacking energy: -145.367 Base-Backbone interact. energy: -0.687 local terms energy: -198.609101 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -60.944 flat angles C4'-P-C4' energy: -49.821 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -24.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.285714 Total energy: -461.042791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.042791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.042791 (E_RNA) where: Base-Base interactions energy: -257.194 where: short stacking energy: -129.058 Base-Backbone interact. energy: 1.604 local terms energy: -205.453470 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -55.153 flat angles C4'-P-C4' energy: -52.128 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -25.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -290.323839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.323839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.323839 (E_RNA) where: Base-Base interactions energy: -144.169 where: short stacking energy: -83.161 Base-Backbone interact. energy: 0.038 local terms energy: -146.192687 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -2.383 Dist. restrs. and SS energy: 0.000 (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: 159 Temperature: 0.900000 Total energy: -997.521006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.521006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.521006 (E_RNA) where: Base-Base interactions energy: -727.682 where: short stacking energy: -288.699 Base-Backbone interact. energy: -2.779 local terms energy: -267.059614 where: bonds (distance) C4'-P energy: -56.079 bonds (distance) P-C4' energy: -46.547 flat angles C4'-P-C4' energy: -56.097 flat angles P-C4'-P energy: -41.294 tors. eta vs tors. theta energy: -67.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.964286 Total energy: -824.894037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.894037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.894037 (E_RNA) where: Base-Base interactions energy: -550.217 where: short stacking energy: -255.897 Base-Backbone interact. energy: -0.937 local terms energy: -273.740665 where: bonds (distance) C4'-P energy: -62.376 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -66.479 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -67.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.028571 Total energy: -792.537639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.537639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.537639 (E_RNA) where: Base-Base interactions energy: -525.153 where: short stacking energy: -233.486 Base-Backbone interact. energy: -1.963 local terms energy: -265.421113 where: bonds (distance) C4'-P energy: -46.865 bonds (distance) P-C4' energy: -59.073 flat angles C4'-P-C4' energy: -56.833 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -69.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.092857 Total energy: -751.622055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.622055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.622055 (E_RNA) where: Base-Base interactions energy: -503.782 where: short stacking energy: -244.148 Base-Backbone interact. energy: -0.556 local terms energy: -247.283625 where: bonds (distance) C4'-P energy: -54.359 bonds (distance) P-C4' energy: -49.406 flat angles C4'-P-C4' energy: -60.102 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -53.218 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: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.157143 Total energy: -570.313019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.313019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.313019 (E_RNA) where: Base-Base interactions energy: -362.280 where: short stacking energy: -163.927 Base-Backbone interact. energy: -0.132 local terms energy: -208.622075 where: bonds (distance) C4'-P energy: -49.966 bonds (distance) P-C4' energy: -49.192 flat angles C4'-P-C4' energy: -54.382 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -27.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.221429 Total energy: -534.898242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.898242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.898242 (E_RNA) where: Base-Base interactions energy: -319.056 where: short stacking energy: -175.627 Base-Backbone interact. energy: -2.244 local terms energy: -213.598491 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -64.873 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -26.031 Dist. restrs. and SS energy: 0.000 (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: 159 Temperature: 1.285714 Total energy: -433.779151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.779151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.779151 (E_RNA) where: Base-Base interactions energy: -269.550 where: short stacking energy: -124.952 Base-Backbone interact. energy: -0.779 local terms energy: -163.449848 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -15.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -328.646188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.646188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.646188 (E_RNA) where: Base-Base interactions energy: -164.079 where: short stacking energy: -102.776 Base-Backbone interact. energy: -0.801 local terms energy: -163.766041 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -60.400 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -11.115 Dist. restrs. and SS energy: 0.000 (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: 160 Temperature: 0.900000 Total energy: -993.039895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.039895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.039895 (E_RNA) where: Base-Base interactions energy: -720.738 where: short stacking energy: -281.011 Base-Backbone interact. energy: -1.514 local terms energy: -270.787885 where: bonds (distance) C4'-P energy: -50.143 bonds (distance) P-C4' energy: -55.162 flat angles C4'-P-C4' energy: -66.328 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -64.449 Dist. restrs. and SS energy: 0.000 (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: 160 Temperature: 0.964286 Total energy: -812.939697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.939697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.939697 (E_RNA) where: Base-Base interactions energy: -553.994 where: short stacking energy: -259.183 Base-Backbone interact. energy: -0.982 local terms energy: -257.964025 where: bonds (distance) C4'-P energy: -51.731 bonds (distance) P-C4' energy: -50.788 flat angles C4'-P-C4' energy: -54.272 flat angles P-C4'-P energy: -40.813 tors. eta vs tors. theta energy: -60.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.028571 Total energy: -799.137649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.137649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.137649 (E_RNA) where: Base-Base interactions energy: -534.936 where: short stacking energy: -231.558 Base-Backbone interact. energy: -0.418 local terms energy: -263.784113 where: bonds (distance) C4'-P energy: -55.538 bonds (distance) P-C4' energy: -62.022 flat angles C4'-P-C4' energy: -57.860 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -54.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.092857 Total energy: -746.736406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.736406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.736406 (E_RNA) where: Base-Base interactions energy: -491.772 where: short stacking energy: -220.963 Base-Backbone interact. energy: -1.691 local terms energy: -253.273939 where: bonds (distance) C4'-P energy: -47.794 bonds (distance) P-C4' energy: -51.033 flat angles C4'-P-C4' energy: -59.867 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -59.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.157143 Total energy: -559.013777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.013777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.013777 (E_RNA) where: Base-Base interactions energy: -344.544 where: short stacking energy: -165.297 Base-Backbone interact. energy: -0.610 local terms energy: -213.859534 where: bonds (distance) C4'-P energy: -48.180 bonds (distance) P-C4' energy: -57.485 flat angles C4'-P-C4' energy: -50.245 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -30.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.221429 Total energy: -476.808745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.808745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.808745 (E_RNA) where: Base-Base interactions energy: -283.480 where: short stacking energy: -136.002 Base-Backbone interact. energy: -1.523 local terms energy: -191.806266 where: bonds (distance) C4'-P energy: -47.560 bonds (distance) P-C4' energy: -55.289 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -12.138 Dist. restrs. and SS energy: 0.000 (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: 160 Temperature: 1.285714 Total energy: -450.913588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.913588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.913588 (E_RNA) where: Base-Base interactions energy: -267.249 where: short stacking energy: -139.583 Base-Backbone interact. energy: -0.545 local terms energy: -183.119826 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -38.411 flat angles P-C4'-P energy: -42.163 tors. eta vs tors. theta energy: -15.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -316.894002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.894002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.894002 (E_RNA) where: Base-Base interactions energy: -159.553 where: short stacking energy: -103.970 Base-Backbone interact. energy: 1.842 local terms energy: -159.183056 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -51.438 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -9.946 Dist. restrs. and SS energy: 0.000 (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: 161 Temperature: 0.900000 Total energy: -992.494892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.494892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.494892 (E_RNA) where: Base-Base interactions energy: -703.762 where: short stacking energy: -279.682 Base-Backbone interact. energy: -0.818 local terms energy: -287.915384 where: bonds (distance) C4'-P energy: -57.497 bonds (distance) P-C4' energy: -57.854 flat angles C4'-P-C4' energy: -63.579 flat angles P-C4'-P energy: -42.022 tors. eta vs tors. theta energy: -66.963 Dist. restrs. and SS energy: 0.000 (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: 161 Temperature: 0.964286 Total energy: -839.308057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.308057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.308057 (E_RNA) where: Base-Base interactions energy: -563.790 where: short stacking energy: -277.998 Base-Backbone interact. energy: -2.945 local terms energy: -272.573812 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -58.279 flat angles C4'-P-C4' energy: -51.584 flat angles P-C4'-P energy: -39.322 tors. eta vs tors. theta energy: -75.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.028571 Total energy: -781.096410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.096410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.096410 (E_RNA) where: Base-Base interactions energy: -536.877 where: short stacking energy: -233.895 Base-Backbone interact. energy: -0.881 local terms energy: -243.338937 where: bonds (distance) C4'-P energy: -55.918 bonds (distance) P-C4' energy: -50.979 flat angles C4'-P-C4' energy: -58.993 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.092857 Total energy: -754.690178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.690178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.690178 (E_RNA) where: Base-Base interactions energy: -511.086 where: short stacking energy: -237.338 Base-Backbone interact. energy: 1.217 local terms energy: -244.821073 where: bonds (distance) C4'-P energy: -51.535 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -54.033 flat angles P-C4'-P energy: -39.569 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.000 (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: 161 Temperature: 1.157143 Total energy: -579.663625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.663625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.663625 (E_RNA) where: Base-Base interactions energy: -362.818 where: short stacking energy: -161.453 Base-Backbone interact. energy: -0.614 local terms energy: -216.231971 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -62.828 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -28.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.221429 Total energy: -478.383014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.383014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.383014 (E_RNA) where: Base-Base interactions energy: -294.274 where: short stacking energy: -136.692 Base-Backbone interact. energy: -1.480 local terms energy: -182.628457 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -46.608 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -24.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.285714 Total energy: -462.900928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.900928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.900928 (E_RNA) where: Base-Base interactions energy: -263.205 where: short stacking energy: -138.935 Base-Backbone interact. energy: 4.383 local terms energy: -204.078459 where: bonds (distance) C4'-P energy: -54.002 bonds (distance) P-C4' energy: -59.080 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -314.356020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.356020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.356020 (E_RNA) where: Base-Base interactions energy: -137.961 where: short stacking energy: -93.574 Base-Backbone interact. energy: -2.216 local terms energy: -174.178662 where: bonds (distance) C4'-P energy: -49.982 bonds (distance) P-C4' energy: -54.237 flat angles C4'-P-C4' energy: -38.211 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -8.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -992.708914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.708914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.708914 (E_RNA) where: Base-Base interactions energy: -708.561 where: short stacking energy: -286.093 Base-Backbone interact. energy: 0.632 local terms energy: -284.779113 where: bonds (distance) C4'-P energy: -59.399 bonds (distance) P-C4' energy: -57.682 flat angles C4'-P-C4' energy: -56.918 flat angles P-C4'-P energy: -41.720 tors. eta vs tors. theta energy: -69.060 Dist. restrs. and SS energy: 0.000 (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: 162 Temperature: 0.964286 Total energy: -812.934896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.934896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.934896 (E_RNA) where: Base-Base interactions energy: -547.403 where: short stacking energy: -267.614 Base-Backbone interact. energy: -1.953 local terms energy: -263.579236 where: bonds (distance) C4'-P energy: -52.977 bonds (distance) P-C4' energy: -55.302 flat angles C4'-P-C4' energy: -58.157 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -66.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.028571 Total energy: -777.750701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.750701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.750701 (E_RNA) where: Base-Base interactions energy: -533.164 where: short stacking energy: -235.326 Base-Backbone interact. energy: -1.117 local terms energy: -243.469181 where: bonds (distance) C4'-P energy: -56.396 bonds (distance) P-C4' energy: -46.843 flat angles C4'-P-C4' energy: -52.805 flat angles P-C4'-P energy: -37.091 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.092857 Total energy: -758.722678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.722678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.722678 (E_RNA) where: Base-Base interactions energy: -517.718 where: short stacking energy: -230.177 Base-Backbone interact. energy: 0.066 local terms energy: -241.070303 where: bonds (distance) C4'-P energy: -51.909 bonds (distance) P-C4' energy: -48.066 flat angles C4'-P-C4' energy: -58.345 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.000 (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: 162 Temperature: 1.157143 Total energy: -571.127624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.127624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.127624 (E_RNA) where: Base-Base interactions energy: -362.056 where: short stacking energy: -162.255 Base-Backbone interact. energy: -3.698 local terms energy: -205.374125 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -43.129 tors. eta vs tors. theta energy: -27.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.221429 Total energy: -434.921885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.921885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.921885 (E_RNA) where: Base-Base interactions energy: -251.371 where: short stacking energy: -127.516 Base-Backbone interact. energy: -0.366 local terms energy: -183.184971 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -50.974 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -12.410 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: 162 Temperature: 1.285714 Total energy: -449.284320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.284320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.284320 (E_RNA) where: Base-Base interactions energy: -243.925 where: short stacking energy: -134.195 Base-Backbone interact. energy: -0.293 local terms energy: -205.065754 where: bonds (distance) C4'-P energy: -46.058 bonds (distance) P-C4' energy: -53.629 flat angles C4'-P-C4' energy: -52.607 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -16.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -366.832834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.832834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.832834 (E_RNA) where: Base-Base interactions energy: -201.696 where: short stacking energy: -118.951 Base-Backbone interact. energy: -0.770 local terms energy: -164.366750 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -13.658 Dist. restrs. and SS energy: 0.000 (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: 163 Temperature: 0.900000 Total energy: -978.116132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.116132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.116132 (E_RNA) where: Base-Base interactions energy: -715.941 where: short stacking energy: -295.143 Base-Backbone interact. energy: -1.050 local terms energy: -261.125354 where: bonds (distance) C4'-P energy: -52.861 bonds (distance) P-C4' energy: -55.408 flat angles C4'-P-C4' energy: -54.547 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -62.432 Dist. restrs. and SS energy: 0.000 (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: 163 Temperature: 0.964286 Total energy: -802.307927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.307927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.307927 (E_RNA) where: Base-Base interactions energy: -518.685 where: short stacking energy: -235.554 Base-Backbone interact. energy: -1.209 local terms energy: -282.413825 where: bonds (distance) C4'-P energy: -57.479 bonds (distance) P-C4' energy: -63.638 flat angles C4'-P-C4' energy: -62.751 flat angles P-C4'-P energy: -41.525 tors. eta vs tors. theta energy: -57.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.028571 Total energy: -783.947229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.947229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.947229 (E_RNA) where: Base-Base interactions energy: -521.138 where: short stacking energy: -244.451 Base-Backbone interact. energy: 2.927 local terms energy: -265.736393 where: bonds (distance) C4'-P energy: -61.375 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -60.980 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -65.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.092857 Total energy: -753.622958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.622958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.622958 (E_RNA) where: Base-Base interactions energy: -497.864 where: short stacking energy: -221.567 Base-Backbone interact. energy: -0.601 local terms energy: -255.158499 where: bonds (distance) C4'-P energy: -50.834 bonds (distance) P-C4' energy: -57.713 flat angles C4'-P-C4' energy: -63.699 flat angles P-C4'-P energy: -38.007 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 0.000 (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: 163 Temperature: 1.157143 Total energy: -567.262665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.262665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.262665 (E_RNA) where: Base-Base interactions energy: -373.606 where: short stacking energy: -174.176 Base-Backbone interact. energy: -0.189 local terms energy: -193.468423 where: bonds (distance) C4'-P energy: -52.955 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -25.726 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 163 Temperature: 1.221429 Total energy: -460.122855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.122855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.122855 (E_RNA) where: Base-Base interactions energy: -282.559 where: short stacking energy: -137.823 Base-Backbone interact. energy: 2.770 local terms energy: -180.334281 where: bonds (distance) C4'-P energy: -55.272 bonds (distance) P-C4' energy: -50.208 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -17.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.285714 Total energy: -418.543826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.543826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.543826 (E_RNA) where: Base-Base interactions energy: -261.121 where: short stacking energy: -111.061 Base-Backbone interact. energy: 1.837 local terms energy: -159.259749 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -10.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -363.354092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.354092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.354092 (E_RNA) where: Base-Base interactions energy: -203.070 where: short stacking energy: -117.249 Base-Backbone interact. energy: -1.017 local terms energy: -159.266231 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -9.105 Dist. restrs. and SS energy: 0.000 (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: 164 Temperature: 0.900000 Total energy: -988.109921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.109921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.109921 (E_RNA) where: Base-Base interactions energy: -696.599 where: short stacking energy: -284.190 Base-Backbone interact. energy: -0.091 local terms energy: -291.420612 where: bonds (distance) C4'-P energy: -54.946 bonds (distance) P-C4' energy: -60.673 flat angles C4'-P-C4' energy: -65.856 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -69.741 Dist. restrs. and SS energy: 0.000 (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: 164 Temperature: 0.964286 Total energy: -827.487037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.487037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.487037 (E_RNA) where: Base-Base interactions energy: -556.286 where: short stacking energy: -262.817 Base-Backbone interact. energy: -1.133 local terms energy: -270.067478 where: bonds (distance) C4'-P energy: -57.628 bonds (distance) P-C4' energy: -59.065 flat angles C4'-P-C4' energy: -58.130 flat angles P-C4'-P energy: -35.503 tors. eta vs tors. theta energy: -59.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.028571 Total energy: -794.510554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.510554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.510554 (E_RNA) where: Base-Base interactions energy: -523.995 where: short stacking energy: -230.617 Base-Backbone interact. energy: -2.202 local terms energy: -268.313870 where: bonds (distance) C4'-P energy: -58.486 bonds (distance) P-C4' energy: -56.897 flat angles C4'-P-C4' energy: -54.546 flat angles P-C4'-P energy: -37.152 tors. eta vs tors. theta energy: -61.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.092857 Total energy: -740.652557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.652557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.652557 (E_RNA) where: Base-Base interactions energy: -497.300 where: short stacking energy: -212.001 Base-Backbone interact. energy: 0.835 local terms energy: -244.187504 where: bonds (distance) C4'-P energy: -50.936 bonds (distance) P-C4' energy: -50.153 flat angles C4'-P-C4' energy: -60.182 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.157143 Total energy: -590.924588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.924588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.924588 (E_RNA) where: Base-Base interactions energy: -366.377 where: short stacking energy: -164.359 Base-Backbone interact. energy: 0.844 local terms energy: -225.391520 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -55.010 flat angles C4'-P-C4' energy: -56.360 flat angles P-C4'-P energy: -38.126 tors. eta vs tors. theta energy: -29.586 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 164 Temperature: 1.221429 Total energy: -447.078900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.078900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.078900 (E_RNA) where: Base-Base interactions energy: -259.463 where: short stacking energy: -132.151 Base-Backbone interact. energy: -2.721 local terms energy: -184.894728 where: bonds (distance) C4'-P energy: -50.424 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -50.205 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -14.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.285714 Total energy: -459.128905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.128905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.128905 (E_RNA) where: Base-Base interactions energy: -270.242 where: short stacking energy: -129.967 Base-Backbone interact. energy: -0.907 local terms energy: -187.979571 where: bonds (distance) C4'-P energy: -48.038 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -52.750 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -23.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -344.891844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.891844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.891844 (E_RNA) where: Base-Base interactions energy: -169.006 where: short stacking energy: -87.237 Base-Backbone interact. energy: -1.524 local terms energy: -174.362542 where: bonds (distance) C4'-P energy: -47.151 bonds (distance) P-C4' energy: -49.106 flat angles C4'-P-C4' energy: -54.897 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -8.743 Dist. restrs. and SS energy: 0.000 (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: 165 Temperature: 0.900000 Total energy: -999.047559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.047559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.047559 (E_RNA) where: Base-Base interactions energy: -722.576 where: short stacking energy: -293.773 Base-Backbone interact. energy: -1.232 local terms energy: -275.239546 where: bonds (distance) C4'-P energy: -61.318 bonds (distance) P-C4' energy: -51.191 flat angles C4'-P-C4' energy: -57.436 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -73.551 Dist. restrs. and SS energy: 0.000 (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: 165 Temperature: 0.964286 Total energy: -798.276761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.276761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.276761 (E_RNA) where: Base-Base interactions energy: -536.463 where: short stacking energy: -250.049 Base-Backbone interact. energy: -0.085 local terms energy: -261.728065 where: bonds (distance) C4'-P energy: -52.370 bonds (distance) P-C4' energy: -58.499 flat angles C4'-P-C4' energy: -53.333 flat angles P-C4'-P energy: -42.472 tors. eta vs tors. theta energy: -55.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.028571 Total energy: -822.008503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.008503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.008503 (E_RNA) where: Base-Base interactions energy: -550.527 where: short stacking energy: -249.822 Base-Backbone interact. energy: -1.377 local terms energy: -270.103583 where: bonds (distance) C4'-P energy: -50.442 bonds (distance) P-C4' energy: -58.393 flat angles C4'-P-C4' energy: -62.160 flat angles P-C4'-P energy: -39.135 tors. eta vs tors. theta energy: -59.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.092857 Total energy: -747.742536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.742536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.742536 (E_RNA) where: Base-Base interactions energy: -502.403 where: short stacking energy: -219.808 Base-Backbone interact. energy: -0.865 local terms energy: -244.474481 where: bonds (distance) C4'-P energy: -52.755 bonds (distance) P-C4' energy: -58.911 flat angles C4'-P-C4' energy: -61.426 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -52.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.157143 Total energy: -587.879381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.879381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.879381 (E_RNA) where: Base-Base interactions energy: -374.069 where: short stacking energy: -174.935 Base-Backbone interact. energy: -1.678 local terms energy: -212.132789 where: bonds (distance) C4'-P energy: -49.502 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -28.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.221429 Total energy: -499.319662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.319662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.319662 (E_RNA) where: Base-Base interactions energy: -291.335 where: short stacking energy: -129.552 Base-Backbone interact. energy: -0.852 local terms energy: -207.132943 where: bonds (distance) C4'-P energy: -54.138 bonds (distance) P-C4' energy: -64.604 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -12.447 Dist. restrs. and SS energy: 0.000 (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: 165 Temperature: 1.285714 Total energy: -446.660440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.660440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.660440 (E_RNA) where: Base-Base interactions energy: -268.559 where: short stacking energy: -127.869 Base-Backbone interact. energy: 1.299 local terms energy: -179.399688 where: bonds (distance) C4'-P energy: -54.188 bonds (distance) P-C4' energy: -52.116 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -18.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -363.748614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.748614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.748614 (E_RNA) where: Base-Base interactions energy: -202.744 where: short stacking energy: -106.309 Base-Backbone interact. energy: 0.118 local terms energy: -161.122155 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -55.443 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -14.832 Dist. restrs. and SS energy: 0.000 (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: 166 Temperature: 0.900000 Total energy: -1016.869282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.869282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.869282 (E_RNA) where: Base-Base interactions energy: -719.327 where: short stacking energy: -283.747 Base-Backbone interact. energy: -2.309 local terms energy: -295.233869 where: bonds (distance) C4'-P energy: -58.494 bonds (distance) P-C4' energy: -62.202 flat angles C4'-P-C4' energy: -57.228 flat angles P-C4'-P energy: -47.812 tors. eta vs tors. theta energy: -69.498 Dist. restrs. and SS energy: 0.000 (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: 166 Temperature: 0.964286 Total energy: -796.037348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.037348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.037348 (E_RNA) where: Base-Base interactions energy: -539.245 where: short stacking energy: -225.660 Base-Backbone interact. energy: 1.369 local terms energy: -258.160493 where: bonds (distance) C4'-P energy: -52.441 bonds (distance) P-C4' energy: -57.402 flat angles C4'-P-C4' energy: -54.917 flat angles P-C4'-P energy: -40.701 tors. eta vs tors. theta energy: -52.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.028571 Total energy: -819.325260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.325260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.325260 (E_RNA) where: Base-Base interactions energy: -563.556 where: short stacking energy: -260.889 Base-Backbone interact. energy: 0.410 local terms energy: -256.179421 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -62.730 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -65.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.092857 Total energy: -777.998757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.998757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.998757 (E_RNA) where: Base-Base interactions energy: -535.094 where: short stacking energy: -250.132 Base-Backbone interact. energy: 1.201 local terms energy: -244.104985 where: bonds (distance) C4'-P energy: -49.536 bonds (distance) P-C4' energy: -56.622 flat angles C4'-P-C4' energy: -51.312 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -58.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.157143 Total energy: -595.639128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.639128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.639128 (E_RNA) where: Base-Base interactions energy: -363.741 where: short stacking energy: -173.994 Base-Backbone interact. energy: 1.583 local terms energy: -233.481055 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -54.859 flat angles C4'-P-C4' energy: -51.618 flat angles P-C4'-P energy: -42.105 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.221429 Total energy: -524.468381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.468381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.468381 (E_RNA) where: Base-Base interactions energy: -320.018 where: short stacking energy: -146.722 Base-Backbone interact. energy: -0.367 local terms energy: -204.083210 where: bonds (distance) C4'-P energy: -47.986 bonds (distance) P-C4' energy: -53.773 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -20.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.285714 Total energy: -370.432869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.432869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.432869 (E_RNA) where: Base-Base interactions energy: -197.488 where: short stacking energy: -102.433 Base-Backbone interact. energy: -0.436 local terms energy: -172.508723 where: bonds (distance) C4'-P energy: -47.470 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -10.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -374.300468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.300468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.300468 (E_RNA) where: Base-Base interactions energy: -215.237 where: short stacking energy: -94.057 Base-Backbone interact. energy: -1.223 local terms energy: -157.840670 where: bonds (distance) C4'-P energy: -52.936 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -4.659 Dist. restrs. and SS energy: 0.000 (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: 167 Temperature: 0.900000 Total energy: -1018.709390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.709390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.709390 (E_RNA) where: Base-Base interactions energy: -729.448 where: short stacking energy: -298.636 Base-Backbone interact. energy: 0.610 local terms energy: -289.871264 where: bonds (distance) C4'-P energy: -57.130 bonds (distance) P-C4' energy: -59.601 flat angles C4'-P-C4' energy: -64.124 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -68.228 Dist. restrs. and SS energy: 0.000 (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: 167 Temperature: 0.964286 Total energy: -845.420949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.420949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.420949 (E_RNA) where: Base-Base interactions energy: -550.643 where: short stacking energy: -260.683 Base-Backbone interact. energy: -1.060 local terms energy: -293.717189 where: bonds (distance) C4'-P energy: -57.039 bonds (distance) P-C4' energy: -64.117 flat angles C4'-P-C4' energy: -64.162 flat angles P-C4'-P energy: -42.050 tors. eta vs tors. theta energy: -66.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.028571 Total energy: -779.317058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.317058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.317058 (E_RNA) where: Base-Base interactions energy: -519.411 where: short stacking energy: -233.839 Base-Backbone interact. energy: 0.142 local terms energy: -260.048045 where: bonds (distance) C4'-P energy: -58.524 bonds (distance) P-C4' energy: -66.584 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -49.794 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: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.092857 Total energy: -755.177966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.177966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.177966 (E_RNA) where: Base-Base interactions energy: -520.102 where: short stacking energy: -248.239 Base-Backbone interact. energy: -0.872 local terms energy: -234.204690 where: bonds (distance) C4'-P energy: -51.196 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -57.179 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -56.109 Dist. restrs. and SS energy: 0.000 (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: 167 Temperature: 1.157143 Total energy: -624.243289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.243289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.243289 (E_RNA) where: Base-Base interactions energy: -392.503 where: short stacking energy: -197.188 Base-Backbone interact. energy: -1.576 local terms energy: -230.163794 where: bonds (distance) C4'-P energy: -54.588 bonds (distance) P-C4' energy: -51.779 flat angles C4'-P-C4' energy: -49.691 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.221429 Total energy: -497.050289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.050289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.050289 (E_RNA) where: Base-Base interactions energy: -292.521 where: short stacking energy: -145.865 Base-Backbone interact. energy: -0.533 local terms energy: -203.996212 where: bonds (distance) C4'-P energy: -51.389 bonds (distance) P-C4' energy: -56.132 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -34.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.285714 Total energy: -369.855386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.855386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.855386 (E_RNA) where: Base-Base interactions energy: -209.348 where: short stacking energy: -113.207 Base-Backbone interact. energy: 0.205 local terms energy: -160.712640 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -49.040 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -4.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -371.189176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.189176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.189176 (E_RNA) where: Base-Base interactions energy: -206.223 where: short stacking energy: -104.865 Base-Backbone interact. energy: -0.804 local terms energy: -164.162551 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -44.925 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -8.487 Dist. restrs. and SS energy: 0.000 (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: 168 Temperature: 0.900000 Total energy: -1028.620704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.620704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.620704 (E_RNA) where: Base-Base interactions energy: -739.094 where: short stacking energy: -293.532 Base-Backbone interact. energy: 0.171 local terms energy: -289.697266 where: bonds (distance) C4'-P energy: -59.352 bonds (distance) P-C4' energy: -55.421 flat angles C4'-P-C4' energy: -64.191 flat angles P-C4'-P energy: -37.050 tors. eta vs tors. theta energy: -73.683 Dist. restrs. and SS energy: 0.000 (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: 168 Temperature: 0.964286 Total energy: -835.543441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.543441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.543441 (E_RNA) where: Base-Base interactions energy: -578.392 where: short stacking energy: -253.252 Base-Backbone interact. energy: -0.890 local terms energy: -256.261720 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -57.106 flat angles C4'-P-C4' energy: -53.241 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -65.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.028571 Total energy: -804.127037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.127037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.127037 (E_RNA) where: Base-Base interactions energy: -559.731 where: short stacking energy: -249.415 Base-Backbone interact. energy: 0.638 local terms energy: -245.034011 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -54.496 flat angles C4'-P-C4' energy: -52.941 flat angles P-C4'-P energy: -38.293 tors. eta vs tors. theta energy: -55.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.092857 Total energy: -739.969000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.969000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.969000 (E_RNA) where: Base-Base interactions energy: -511.685 where: short stacking energy: -208.584 Base-Backbone interact. energy: 2.631 local terms energy: -230.915184 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -54.421 flat angles C4'-P-C4' energy: -48.612 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.157143 Total energy: -601.453538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.453538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.453538 (E_RNA) where: Base-Base interactions energy: -389.681 where: short stacking energy: -188.664 Base-Backbone interact. energy: -2.862 local terms energy: -208.910536 where: bonds (distance) C4'-P energy: -50.316 bonds (distance) P-C4' energy: -41.767 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.221429 Total energy: -510.115516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.115516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.115516 (E_RNA) where: Base-Base interactions energy: -294.269 where: short stacking energy: -140.346 Base-Backbone interact. energy: 0.990 local terms energy: -216.837139 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -55.940 flat angles C4'-P-C4' energy: -59.678 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -24.364 Dist. restrs. and SS energy: 0.000 (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: 168 Temperature: 1.285714 Total energy: -409.450753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.450753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.450753 (E_RNA) where: Base-Base interactions energy: -235.173 where: short stacking energy: -136.538 Base-Backbone interact. energy: -0.107 local terms energy: -174.170874 where: bonds (distance) C4'-P energy: -52.751 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -17.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -384.632251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.632251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.632251 (E_RNA) where: Base-Base interactions energy: -210.331 where: short stacking energy: -112.355 Base-Backbone interact. energy: -0.163 local terms energy: -174.138484 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -59.037 flat angles C4'-P-C4' energy: -45.110 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -10.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1017.874185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.874185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.874185 (E_RNA) where: Base-Base interactions energy: -729.798 where: short stacking energy: -288.285 Base-Backbone interact. energy: -2.369 local terms energy: -285.707236 where: bonds (distance) C4'-P energy: -51.547 bonds (distance) P-C4' energy: -61.955 flat angles C4'-P-C4' energy: -60.387 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -73.968 Dist. restrs. and SS energy: 0.000 (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: 169 Temperature: 0.964286 Total energy: -851.522557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.522557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.522557 (E_RNA) where: Base-Base interactions energy: -581.531 where: short stacking energy: -260.499 Base-Backbone interact. energy: -1.387 local terms energy: -268.605069 where: bonds (distance) C4'-P energy: -57.297 bonds (distance) P-C4' energy: -61.423 flat angles C4'-P-C4' energy: -59.258 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -62.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.028571 Total energy: -839.462550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.462550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.462550 (E_RNA) where: Base-Base interactions energy: -563.222 where: short stacking energy: -253.299 Base-Backbone interact. energy: -0.805 local terms energy: -275.434956 where: bonds (distance) C4'-P energy: -56.322 bonds (distance) P-C4' energy: -59.027 flat angles C4'-P-C4' energy: -60.599 flat angles P-C4'-P energy: -41.010 tors. eta vs tors. theta energy: -58.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.092857 Total energy: -747.277941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.277941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.277941 (E_RNA) where: Base-Base interactions energy: -477.374 where: short stacking energy: -202.641 Base-Backbone interact. energy: -0.603 local terms energy: -269.300655 where: bonds (distance) C4'-P energy: -58.556 bonds (distance) P-C4' energy: -56.529 flat angles C4'-P-C4' energy: -64.301 flat angles P-C4'-P energy: -41.307 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.000 (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: 169 Temperature: 1.157143 Total energy: -591.326485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.326485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.326485 (E_RNA) where: Base-Base interactions energy: -359.924 where: short stacking energy: -163.946 Base-Backbone interact. energy: -0.316 local terms energy: -231.086359 where: bonds (distance) C4'-P energy: -52.739 bonds (distance) P-C4' energy: -58.501 flat angles C4'-P-C4' energy: -50.588 flat angles P-C4'-P energy: -40.924 tors. eta vs tors. theta energy: -28.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.221429 Total energy: -460.147791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.147791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.147791 (E_RNA) where: Base-Base interactions energy: -267.487 where: short stacking energy: -131.883 Base-Backbone interact. energy: -0.674 local terms energy: -191.986785 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -19.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.285714 Total energy: -374.038246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.038246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.038246 (E_RNA) where: Base-Base interactions energy: -183.242 where: short stacking energy: -86.049 Base-Backbone interact. energy: 2.745 local terms energy: -193.540699 where: bonds (distance) C4'-P energy: -50.067 bonds (distance) P-C4' energy: -49.297 flat angles C4'-P-C4' energy: -54.071 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -6.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -402.256692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.256692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.256692 (E_RNA) where: Base-Base interactions energy: -238.492 where: short stacking energy: -132.871 Base-Backbone interact. energy: 1.821 local terms energy: -165.585568 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -48.597 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -12.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -998.123433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.123433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.123433 (E_RNA) where: Base-Base interactions energy: -706.151 where: short stacking energy: -278.175 Base-Backbone interact. energy: -0.209 local terms energy: -291.763655 where: bonds (distance) C4'-P energy: -63.385 bonds (distance) P-C4' energy: -56.702 flat angles C4'-P-C4' energy: -67.025 flat angles P-C4'-P energy: -39.639 tors. eta vs tors. theta energy: -65.013 Dist. restrs. and SS energy: 0.000 (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: 170 Temperature: 0.964286 Total energy: -868.497942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.497942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.497942 (E_RNA) where: Base-Base interactions energy: -597.317 where: short stacking energy: -274.235 Base-Backbone interact. energy: -0.356 local terms energy: -270.824771 where: bonds (distance) C4'-P energy: -59.669 bonds (distance) P-C4' energy: -53.656 flat angles C4'-P-C4' energy: -53.534 flat angles P-C4'-P energy: -37.441 tors. eta vs tors. theta energy: -66.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.028571 Total energy: -823.797793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.797793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.797793 (E_RNA) where: Base-Base interactions energy: -569.291 where: short stacking energy: -250.668 Base-Backbone interact. energy: -1.115 local terms energy: -253.392134 where: bonds (distance) C4'-P energy: -58.211 bonds (distance) P-C4' energy: -55.815 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -55.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.092857 Total energy: -726.819747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.819747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.819747 (E_RNA) where: Base-Base interactions energy: -472.890 where: short stacking energy: -214.368 Base-Backbone interact. energy: 0.616 local terms energy: -254.545176 where: bonds (distance) C4'-P energy: -49.201 bonds (distance) P-C4' energy: -57.645 flat angles C4'-P-C4' energy: -59.438 flat angles P-C4'-P energy: -39.712 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.000 (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: 170 Temperature: 1.157143 Total energy: -634.180389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.180389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.180389 (E_RNA) where: Base-Base interactions energy: -382.308 where: short stacking energy: -183.497 Base-Backbone interact. energy: -3.642 local terms energy: -248.230797 where: bonds (distance) C4'-P energy: -51.722 bonds (distance) P-C4' energy: -59.494 flat angles C4'-P-C4' energy: -53.426 flat angles P-C4'-P energy: -40.036 tors. eta vs tors. theta energy: -43.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.221429 Total energy: -483.841354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.841354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.841354 (E_RNA) where: Base-Base interactions energy: -271.730 where: short stacking energy: -142.691 Base-Backbone interact. energy: -1.140 local terms energy: -210.971210 where: bonds (distance) C4'-P energy: -58.121 bonds (distance) P-C4' energy: -57.808 flat angles C4'-P-C4' energy: -44.964 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -18.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.285714 Total energy: -421.849937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.849937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.849937 (E_RNA) where: Base-Base interactions energy: -247.236 where: short stacking energy: -134.046 Base-Backbone interact. energy: 0.945 local terms energy: -175.559703 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -55.293 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -8.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -375.403905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.403905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.403905 (E_RNA) where: Base-Base interactions energy: -216.314 where: short stacking energy: -106.852 Base-Backbone interact. energy: -2.854 local terms energy: -156.236070 where: bonds (distance) C4'-P energy: -52.430 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -9.935 Dist. restrs. and SS energy: 0.000 (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: 171 Temperature: 0.900000 Total energy: -1008.979199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.979199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.979199 (E_RNA) where: Base-Base interactions energy: -721.447 where: short stacking energy: -283.912 Base-Backbone interact. energy: -1.776 local terms energy: -285.756677 where: bonds (distance) C4'-P energy: -56.267 bonds (distance) P-C4' energy: -60.694 flat angles C4'-P-C4' energy: -61.442 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -68.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.964286 Total energy: -840.733426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.733426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.733426 (E_RNA) where: Base-Base interactions energy: -565.590 where: short stacking energy: -259.588 Base-Backbone interact. energy: -1.436 local terms energy: -273.707440 where: bonds (distance) C4'-P energy: -55.878 bonds (distance) P-C4' energy: -61.761 flat angles C4'-P-C4' energy: -59.007 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -60.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.028571 Total energy: -856.359930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.359930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.359930 (E_RNA) where: Base-Base interactions energy: -581.108 where: short stacking energy: -269.199 Base-Backbone interact. energy: 0.232 local terms energy: -275.484172 where: bonds (distance) C4'-P energy: -52.976 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -59.105 flat angles P-C4'-P energy: -38.845 tors. eta vs tors. theta energy: -76.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.092857 Total energy: -733.320313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.320313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.320313 (E_RNA) where: Base-Base interactions energy: -479.500 where: short stacking energy: -211.148 Base-Backbone interact. energy: -0.820 local terms energy: -253.000182 where: bonds (distance) C4'-P energy: -52.782 bonds (distance) P-C4' energy: -56.921 flat angles C4'-P-C4' energy: -61.048 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.157143 Total energy: -608.560976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.560976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.560976 (E_RNA) where: Base-Base interactions energy: -386.015 where: short stacking energy: -179.360 Base-Backbone interact. energy: 1.099 local terms energy: -223.644949 where: bonds (distance) C4'-P energy: -49.241 bonds (distance) P-C4' energy: -53.033 flat angles C4'-P-C4' energy: -50.798 flat angles P-C4'-P energy: -39.425 tors. eta vs tors. theta energy: -31.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.221429 Total energy: -502.431778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.431778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.431778 (E_RNA) where: Base-Base interactions energy: -307.806 where: short stacking energy: -162.135 Base-Backbone interact. energy: 5.690 local terms energy: -200.316183 where: bonds (distance) C4'-P energy: -54.875 bonds (distance) P-C4' energy: -54.978 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -15.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.285714 Total energy: -441.563987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.563987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.563987 (E_RNA) where: Base-Base interactions energy: -279.647 where: short stacking energy: -149.180 Base-Backbone interact. energy: -0.467 local terms energy: -161.450673 where: bonds (distance) C4'-P energy: -53.075 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -19.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -364.651869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.651869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.651869 (E_RNA) where: Base-Base interactions energy: -229.902 where: short stacking energy: -106.426 Base-Backbone interact. energy: 2.125 local terms energy: -136.875435 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: 1.908 Dist. restrs. and SS energy: 0.000 (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: 172 Temperature: 0.900000 Total energy: -1016.985741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.985741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.985741 (E_RNA) where: Base-Base interactions energy: -714.852 where: short stacking energy: -289.870 Base-Backbone interact. energy: -1.174 local terms energy: -300.959663 where: bonds (distance) C4'-P energy: -61.086 bonds (distance) P-C4' energy: -57.726 flat angles C4'-P-C4' energy: -65.445 flat angles P-C4'-P energy: -46.591 tors. eta vs tors. theta energy: -70.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.964286 Total energy: -846.603074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.603074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.603074 (E_RNA) where: Base-Base interactions energy: -577.168 where: short stacking energy: -256.946 Base-Backbone interact. energy: -2.300 local terms energy: -267.135633 where: bonds (distance) C4'-P energy: -51.459 bonds (distance) P-C4' energy: -58.799 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -42.751 tors. eta vs tors. theta energy: -62.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.028571 Total energy: -842.876235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.876235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.876235 (E_RNA) where: Base-Base interactions energy: -564.691 where: short stacking energy: -253.318 Base-Backbone interact. energy: -0.886 local terms energy: -277.298925 where: bonds (distance) C4'-P energy: -49.895 bonds (distance) P-C4' energy: -56.631 flat angles C4'-P-C4' energy: -59.922 flat angles P-C4'-P energy: -38.238 tors. eta vs tors. theta energy: -72.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.092857 Total energy: -728.798301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.798301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.798301 (E_RNA) where: Base-Base interactions energy: -478.907 where: short stacking energy: -227.124 Base-Backbone interact. energy: 0.557 local terms energy: -250.447756 where: bonds (distance) C4'-P energy: -51.505 bonds (distance) P-C4' energy: -58.720 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -58.646 Dist. restrs. and SS energy: 0.000 (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: 172 Temperature: 1.157143 Total energy: -615.771995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.771995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.771995 (E_RNA) where: Base-Base interactions energy: -381.592 where: short stacking energy: -191.436 Base-Backbone interact. energy: 2.627 local terms energy: -236.806876 where: bonds (distance) C4'-P energy: -49.862 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -61.334 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -40.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.221429 Total energy: -504.110623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.110623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.110623 (E_RNA) where: Base-Base interactions energy: -318.008 where: short stacking energy: -164.480 Base-Backbone interact. energy: 0.350 local terms energy: -186.453418 where: bonds (distance) C4'-P energy: -49.341 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -27.537 Dist. restrs. and SS energy: 0.000 (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: 172 Temperature: 1.285714 Total energy: -397.289988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.289988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.289988 (E_RNA) where: Base-Base interactions energy: -213.396 where: short stacking energy: -108.876 Base-Backbone interact. energy: 1.769 local terms energy: -185.663261 where: bonds (distance) C4'-P energy: -50.130 bonds (distance) P-C4' energy: -55.283 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -4.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -446.679998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.679998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.679998 (E_RNA) where: Base-Base interactions energy: -255.129 where: short stacking energy: -121.124 Base-Backbone interact. energy: 0.078 local terms energy: -191.628381 where: bonds (distance) C4'-P energy: -51.853 bonds (distance) P-C4' energy: -49.432 flat angles C4'-P-C4' energy: -41.475 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -22.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -993.652339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.652339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.652339 (E_RNA) where: Base-Base interactions energy: -713.815 where: short stacking energy: -267.231 Base-Backbone interact. energy: -0.520 local terms energy: -279.317551 where: bonds (distance) C4'-P energy: -51.008 bonds (distance) P-C4' energy: -58.472 flat angles C4'-P-C4' energy: -68.320 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -64.716 Dist. restrs. and SS energy: 0.000 (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: 173 Temperature: 0.964286 Total energy: -860.761599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.761599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.761599 (E_RNA) where: Base-Base interactions energy: -592.167 where: short stacking energy: -277.994 Base-Backbone interact. energy: -1.039 local terms energy: -267.555291 where: bonds (distance) C4'-P energy: -47.016 bonds (distance) P-C4' energy: -56.324 flat angles C4'-P-C4' energy: -63.145 flat angles P-C4'-P energy: -39.424 tors. eta vs tors. theta energy: -61.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.028571 Total energy: -833.820330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.820330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.820330 (E_RNA) where: Base-Base interactions energy: -567.675 where: short stacking energy: -251.737 Base-Backbone interact. energy: 0.959 local terms energy: -267.104151 where: bonds (distance) C4'-P energy: -54.753 bonds (distance) P-C4' energy: -54.910 flat angles C4'-P-C4' energy: -57.297 flat angles P-C4'-P energy: -40.355 tors. eta vs tors. theta energy: -59.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.092857 Total energy: -770.957612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.957612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.957612 (E_RNA) where: Base-Base interactions energy: -507.945 where: short stacking energy: -236.991 Base-Backbone interact. energy: -0.703 local terms energy: -262.310069 where: bonds (distance) C4'-P energy: -52.702 bonds (distance) P-C4' energy: -56.210 flat angles C4'-P-C4' energy: -59.980 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -59.743 Dist. restrs. and SS energy: 0.000 (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: 173 Temperature: 1.157143 Total energy: -623.191300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.191300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.191300 (E_RNA) where: Base-Base interactions energy: -390.459 where: short stacking energy: -187.081 Base-Backbone interact. energy: 3.393 local terms energy: -236.125321 where: bonds (distance) C4'-P energy: -53.489 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -58.090 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -41.989 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: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.221429 Total energy: -520.685157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.685157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.685157 (E_RNA) where: Base-Base interactions energy: -299.763 where: short stacking energy: -151.158 Base-Backbone interact. energy: 1.532 local terms energy: -222.454794 where: bonds (distance) C4'-P energy: -50.210 bonds (distance) P-C4' energy: -57.284 flat angles C4'-P-C4' energy: -49.979 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -31.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.285714 Total energy: -453.399526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.399526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.399526 (E_RNA) where: Base-Base interactions energy: -252.503 where: short stacking energy: -131.420 Base-Backbone interact. energy: 3.071 local terms energy: -203.967551 where: bonds (distance) C4'-P energy: -48.070 bonds (distance) P-C4' energy: -57.501 flat angles C4'-P-C4' energy: -49.857 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -18.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -436.489781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.489781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.489781 (E_RNA) where: Base-Base interactions energy: -262.935 where: short stacking energy: -133.071 Base-Backbone interact. energy: 2.135 local terms energy: -175.688869 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -47.132 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -13.877 Dist. restrs. and SS energy: 0.000 (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: 174 Temperature: 0.900000 Total energy: -1026.064509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.064509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.064509 (E_RNA) where: Base-Base interactions energy: -730.815 where: short stacking energy: -290.939 Base-Backbone interact. energy: -1.403 local terms energy: -293.846889 where: bonds (distance) C4'-P energy: -55.137 bonds (distance) P-C4' energy: -61.183 flat angles C4'-P-C4' energy: -65.318 flat angles P-C4'-P energy: -45.208 tors. eta vs tors. theta energy: -67.001 Dist. restrs. and SS energy: 0.000 (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: 174 Temperature: 0.964286 Total energy: -834.023154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.023154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.023154 (E_RNA) where: Base-Base interactions energy: -573.426 where: short stacking energy: -260.530 Base-Backbone interact. energy: -0.166 local terms energy: -260.431094 where: bonds (distance) C4'-P energy: -47.336 bonds (distance) P-C4' energy: -55.280 flat angles C4'-P-C4' energy: -51.100 flat angles P-C4'-P energy: -41.303 tors. eta vs tors. theta energy: -65.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.028571 Total energy: -827.667282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.667282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.667282 (E_RNA) where: Base-Base interactions energy: -567.377 where: short stacking energy: -240.141 Base-Backbone interact. energy: -0.885 local terms energy: -259.405422 where: bonds (distance) C4'-P energy: -62.577 bonds (distance) P-C4' energy: -57.757 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -59.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.092857 Total energy: -738.403741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.403741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.403741 (E_RNA) where: Base-Base interactions energy: -495.383 where: short stacking energy: -224.406 Base-Backbone interact. energy: 0.611 local terms energy: -243.631494 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -59.633 flat angles C4'-P-C4' energy: -55.552 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -53.610 Dist. restrs. and SS energy: 0.000 (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: 174 Temperature: 1.157143 Total energy: -617.663104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.663104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.663104 (E_RNA) where: Base-Base interactions energy: -397.096 where: short stacking energy: -190.838 Base-Backbone interact. energy: 3.175 local terms energy: -223.742207 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -56.242 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -37.767 tors. eta vs tors. theta energy: -41.582 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: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.221429 Total energy: -503.942157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.942157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.942157 (E_RNA) where: Base-Base interactions energy: -291.277 where: short stacking energy: -138.956 Base-Backbone interact. energy: -0.429 local terms energy: -212.236914 where: bonds (distance) C4'-P energy: -63.064 bonds (distance) P-C4' energy: -41.525 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.285714 Total energy: -456.625112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.625112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.625112 (E_RNA) where: Base-Base interactions energy: -254.564 where: short stacking energy: -136.783 Base-Backbone interact. energy: 0.326 local terms energy: -202.386432 where: bonds (distance) C4'-P energy: -49.000 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -47.709 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -34.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -434.682698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.682698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.682698 (E_RNA) where: Base-Base interactions energy: -252.012 where: short stacking energy: -126.379 Base-Backbone interact. energy: -1.517 local terms energy: -181.153300 where: bonds (distance) C4'-P energy: -34.602 bonds (distance) P-C4' energy: -51.507 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -37.787 tors. eta vs tors. theta energy: -14.645 Dist. restrs. and SS energy: 0.000 (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: 175 Temperature: 0.900000 Total energy: -1024.232779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.232779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.232779 (E_RNA) where: Base-Base interactions energy: -735.513 where: short stacking energy: -289.317 Base-Backbone interact. energy: -1.819 local terms energy: -286.900311 where: bonds (distance) C4'-P energy: -52.563 bonds (distance) P-C4' energy: -55.667 flat angles C4'-P-C4' energy: -63.403 flat angles P-C4'-P energy: -42.287 tors. eta vs tors. theta energy: -72.980 Dist. restrs. and SS energy: 0.000 (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: 175 Temperature: 0.964286 Total energy: -871.503297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.503297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.503297 (E_RNA) where: Base-Base interactions energy: -583.217 where: short stacking energy: -276.756 Base-Backbone interact. energy: 1.313 local terms energy: -289.599476 where: bonds (distance) C4'-P energy: -57.440 bonds (distance) P-C4' energy: -60.567 flat angles C4'-P-C4' energy: -67.395 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -67.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.028571 Total energy: -815.927713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.927713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.927713 (E_RNA) where: Base-Base interactions energy: -568.155 where: short stacking energy: -240.334 Base-Backbone interact. energy: 1.427 local terms energy: -249.200676 where: bonds (distance) C4'-P energy: -51.418 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -57.683 flat angles P-C4'-P energy: -37.507 tors. eta vs tors. theta energy: -55.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.092857 Total energy: -729.984078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.984078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.984078 (E_RNA) where: Base-Base interactions energy: -478.090 where: short stacking energy: -215.551 Base-Backbone interact. energy: -0.744 local terms energy: -251.150205 where: bonds (distance) C4'-P energy: -54.011 bonds (distance) P-C4' energy: -56.082 flat angles C4'-P-C4' energy: -58.741 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -53.398 Dist. restrs. and SS energy: 0.000 (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: 175 Temperature: 1.157143 Total energy: -630.616925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.616925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.616925 (E_RNA) where: Base-Base interactions energy: -414.968 where: short stacking energy: -206.141 Base-Backbone interact. energy: 1.274 local terms energy: -216.922921 where: bonds (distance) C4'-P energy: -54.318 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -43.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.221429 Total energy: -514.611426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.611426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.611426 (E_RNA) where: Base-Base interactions energy: -293.354 where: short stacking energy: -146.713 Base-Backbone interact. energy: 0.092 local terms energy: -221.350302 where: bonds (distance) C4'-P energy: -54.392 bonds (distance) P-C4' energy: -63.215 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -29.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.285714 Total energy: -432.032143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.032143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.032143 (E_RNA) where: Base-Base interactions energy: -245.453 where: short stacking energy: -122.222 Base-Backbone interact. energy: -0.428 local terms energy: -186.151279 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -28.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -445.154037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.154037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.154037 (E_RNA) where: Base-Base interactions energy: -252.275 where: short stacking energy: -119.357 Base-Backbone interact. energy: -0.210 local terms energy: -192.669240 where: bonds (distance) C4'-P energy: -50.156 bonds (distance) P-C4' energy: -53.024 flat angles C4'-P-C4' energy: -52.119 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -16.510 Dist. restrs. and SS energy: 0.000 (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: 176 Temperature: 0.900000 Total energy: -1014.055062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.055062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.055062 (E_RNA) where: Base-Base interactions energy: -723.726 where: short stacking energy: -284.968 Base-Backbone interact. energy: 1.671 local terms energy: -292.000057 where: bonds (distance) C4'-P energy: -57.013 bonds (distance) P-C4' energy: -64.483 flat angles C4'-P-C4' energy: -60.756 flat angles P-C4'-P energy: -41.373 tors. eta vs tors. theta energy: -68.376 Dist. restrs. and SS energy: 0.000 (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: 176 Temperature: 0.964286 Total energy: -878.622738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.622738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.622738 (E_RNA) where: Base-Base interactions energy: -600.651 where: short stacking energy: -281.732 Base-Backbone interact. energy: -0.187 local terms energy: -277.784476 where: bonds (distance) C4'-P energy: -56.782 bonds (distance) P-C4' energy: -59.924 flat angles C4'-P-C4' energy: -58.764 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -68.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.028571 Total energy: -820.779499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.779499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.779499 (E_RNA) where: Base-Base interactions energy: -568.478 where: short stacking energy: -246.356 Base-Backbone interact. energy: 0.024 local terms energy: -252.326035 where: bonds (distance) C4'-P energy: -62.487 bonds (distance) P-C4' energy: -51.676 flat angles C4'-P-C4' energy: -51.976 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.092857 Total energy: -724.522334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.522334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.522334 (E_RNA) where: Base-Base interactions energy: -493.247 where: short stacking energy: -208.767 Base-Backbone interact. energy: 2.209 local terms energy: -233.484084 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -50.502 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -40.037 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.000 (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: 176 Temperature: 1.157143 Total energy: -585.639052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.639052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.639052 (E_RNA) where: Base-Base interactions energy: -375.997 where: short stacking energy: -166.958 Base-Backbone interact. energy: -0.716 local terms energy: -208.925602 where: bonds (distance) C4'-P energy: -48.258 bonds (distance) P-C4' energy: -54.429 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -31.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.221429 Total energy: -541.382456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.382456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.382456 (E_RNA) where: Base-Base interactions energy: -331.832 where: short stacking energy: -169.719 Base-Backbone interact. energy: -0.842 local terms energy: -208.708797 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -54.596 flat angles C4'-P-C4' energy: -54.324 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.285714 Total energy: -462.101904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.101904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.101904 (E_RNA) where: Base-Base interactions energy: -280.546 where: short stacking energy: -146.306 Base-Backbone interact. energy: 0.655 local terms energy: -182.211545 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -26.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -418.800692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.800692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.800692 (E_RNA) where: Base-Base interactions energy: -232.870 where: short stacking energy: -113.660 Base-Backbone interact. energy: -0.417 local terms energy: -185.514205 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -58.210 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -41.305 tors. eta vs tors. theta energy: -7.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1024.258418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.258418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.258418 (E_RNA) where: Base-Base interactions energy: -750.841 where: short stacking energy: -291.684 Base-Backbone interact. energy: -1.776 local terms energy: -271.641723 where: bonds (distance) C4'-P energy: -49.331 bonds (distance) P-C4' energy: -52.931 flat angles C4'-P-C4' energy: -68.863 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -70.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.964286 Total energy: -911.462222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.462222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.462222 (E_RNA) where: Base-Base interactions energy: -619.806 where: short stacking energy: -284.449 Base-Backbone interact. energy: -0.771 local terms energy: -290.885184 where: bonds (distance) C4'-P energy: -50.729 bonds (distance) P-C4' energy: -63.625 flat angles C4'-P-C4' energy: -56.635 flat angles P-C4'-P energy: -42.933 tors. eta vs tors. theta energy: -76.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.028571 Total energy: -803.447699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.447699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.447699 (E_RNA) where: Base-Base interactions energy: -561.677 where: short stacking energy: -235.345 Base-Backbone interact. energy: -2.109 local terms energy: -239.660995 where: bonds (distance) C4'-P energy: -53.720 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.092857 Total energy: -705.880292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.880292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.880292 (E_RNA) where: Base-Base interactions energy: -455.751 where: short stacking energy: -206.976 Base-Backbone interact. energy: 2.135 local terms energy: -252.264486 where: bonds (distance) C4'-P energy: -55.620 bonds (distance) P-C4' energy: -55.396 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.000 (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: 177 Temperature: 1.157143 Total energy: -590.326798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.326798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.326798 (E_RNA) where: Base-Base interactions energy: -363.891 where: short stacking energy: -178.194 Base-Backbone interact. energy: -0.998 local terms energy: -225.437306 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -54.538 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -51.903 Dist. restrs. and SS energy: 0.000 (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: 177 Temperature: 1.221429 Total energy: -510.963577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.963577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.963577 (E_RNA) where: Base-Base interactions energy: -296.168 where: short stacking energy: -170.989 Base-Backbone interact. energy: -0.581 local terms energy: -214.214737 where: bonds (distance) C4'-P energy: -53.181 bonds (distance) P-C4' energy: -57.732 flat angles C4'-P-C4' energy: -50.492 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -30.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.285714 Total energy: -498.792105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.792105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.792105 (E_RNA) where: Base-Base interactions energy: -304.373 where: short stacking energy: -132.217 Base-Backbone interact. energy: 0.627 local terms energy: -195.045632 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -56.614 flat angles C4'-P-C4' energy: -52.987 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -23.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -380.574120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.574120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.574120 (E_RNA) where: Base-Base interactions energy: -202.465 where: short stacking energy: -104.779 Base-Backbone interact. energy: -0.058 local terms energy: -178.050572 where: bonds (distance) C4'-P energy: -50.706 bonds (distance) P-C4' energy: -53.734 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -9.828 Dist. restrs. and SS energy: 0.000 (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: 178 Temperature: 0.900000 Total energy: -1038.238889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.238889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.238889 (E_RNA) where: Base-Base interactions energy: -741.358 where: short stacking energy: -297.307 Base-Backbone interact. energy: -1.225 local terms energy: -295.656209 where: bonds (distance) C4'-P energy: -59.141 bonds (distance) P-C4' energy: -50.582 flat angles C4'-P-C4' energy: -71.663 flat angles P-C4'-P energy: -42.162 tors. eta vs tors. theta energy: -72.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.964286 Total energy: -905.895766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.895766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.895766 (E_RNA) where: Base-Base interactions energy: -616.549 where: short stacking energy: -298.597 Base-Backbone interact. energy: -1.562 local terms energy: -287.784385 where: bonds (distance) C4'-P energy: -53.668 bonds (distance) P-C4' energy: -58.539 flat angles C4'-P-C4' energy: -67.526 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -72.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.028571 Total energy: -829.664982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.664982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.664982 (E_RNA) where: Base-Base interactions energy: -568.904 where: short stacking energy: -241.325 Base-Backbone interact. energy: -1.819 local terms energy: -258.941497 where: bonds (distance) C4'-P energy: -50.637 bonds (distance) P-C4' energy: -56.049 flat angles C4'-P-C4' energy: -62.175 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -58.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.092857 Total energy: -732.581342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.581342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.581342 (E_RNA) where: Base-Base interactions energy: -485.423 where: short stacking energy: -211.987 Base-Backbone interact. energy: -0.557 local terms energy: -246.601534 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -54.835 flat angles C4'-P-C4' energy: -59.152 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -53.055 Dist. restrs. and SS energy: 0.000 (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: 178 Temperature: 1.157143 Total energy: -583.048486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.048486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.048486 (E_RNA) where: Base-Base interactions energy: -366.096 where: short stacking energy: -166.992 Base-Backbone interact. energy: 3.052 local terms energy: -220.004730 where: bonds (distance) C4'-P energy: -51.265 bonds (distance) P-C4' energy: -49.832 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -37.212 tors. eta vs tors. theta energy: -35.532 Dist. restrs. and SS energy: 0.000 (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: 178 Temperature: 1.221429 Total energy: -503.736774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.736774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.736774 (E_RNA) where: Base-Base interactions energy: -297.692 where: short stacking energy: -160.923 Base-Backbone interact. energy: -0.837 local terms energy: -205.207556 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -54.900 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -29.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.285714 Total energy: -496.802509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.802509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.802509 (E_RNA) where: Base-Base interactions energy: -317.626 where: short stacking energy: -141.894 Base-Backbone interact. energy: -0.654 local terms energy: -178.522807 where: bonds (distance) C4'-P energy: -56.380 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -11.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -391.099302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.099302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.099302 (E_RNA) where: Base-Base interactions energy: -213.352 where: short stacking energy: -101.828 Base-Backbone interact. energy: -0.146 local terms energy: -177.601258 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -51.327 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -10.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1031.586899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.586899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.586899 (E_RNA) where: Base-Base interactions energy: -740.552 where: short stacking energy: -296.163 Base-Backbone interact. energy: 0.080 local terms energy: -291.114370 where: bonds (distance) C4'-P energy: -63.136 bonds (distance) P-C4' energy: -65.970 flat angles C4'-P-C4' energy: -58.868 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -68.103 Dist. restrs. and SS energy: 0.000 (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: 179 Temperature: 0.964286 Total energy: -893.239913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.239913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.239913 (E_RNA) where: Base-Base interactions energy: -602.340 where: short stacking energy: -281.144 Base-Backbone interact. energy: -0.718 local terms energy: -290.181951 where: bonds (distance) C4'-P energy: -54.925 bonds (distance) P-C4' energy: -64.637 flat angles C4'-P-C4' energy: -56.960 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -74.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.028571 Total energy: -844.240229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.240229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.240229 (E_RNA) where: Base-Base interactions energy: -581.988 where: short stacking energy: -255.056 Base-Backbone interact. energy: -1.335 local terms energy: -260.917077 where: bonds (distance) C4'-P energy: -53.797 bonds (distance) P-C4' energy: -53.626 flat angles C4'-P-C4' energy: -57.123 flat angles P-C4'-P energy: -36.131 tors. eta vs tors. theta energy: -60.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.092857 Total energy: -750.218227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.218227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.218227 (E_RNA) where: Base-Base interactions energy: -497.652 where: short stacking energy: -241.130 Base-Backbone interact. energy: -0.849 local terms energy: -251.717313 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -60.398 flat angles C4'-P-C4' energy: -54.616 flat angles P-C4'-P energy: -38.994 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.000 (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: 179 Temperature: 1.157143 Total energy: -607.402555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.402555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.402555 (E_RNA) where: Base-Base interactions energy: -388.317 where: short stacking energy: -179.792 Base-Backbone interact. energy: -1.079 local terms energy: -218.006302 where: bonds (distance) C4'-P energy: -50.554 bonds (distance) P-C4' energy: -54.632 flat angles C4'-P-C4' energy: -54.272 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.221429 Total energy: -503.879511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.879511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.879511 (E_RNA) where: Base-Base interactions energy: -314.716 where: short stacking energy: -128.356 Base-Backbone interact. energy: 1.892 local terms energy: -191.055218 where: bonds (distance) C4'-P energy: -53.680 bonds (distance) P-C4' energy: -58.251 flat angles C4'-P-C4' energy: -53.716 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -9.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.285714 Total energy: -457.151424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.151424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.151424 (E_RNA) where: Base-Base interactions energy: -265.930 where: short stacking energy: -132.614 Base-Backbone interact. energy: -0.323 local terms energy: -190.898392 where: bonds (distance) C4'-P energy: -53.858 bonds (distance) P-C4' energy: -45.199 flat angles C4'-P-C4' energy: -47.368 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -16.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -365.225755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.225755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.225755 (E_RNA) where: Base-Base interactions energy: -214.657 where: short stacking energy: -99.388 Base-Backbone interact. energy: 1.265 local terms energy: -151.833817 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -56.442 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -3.324 Dist. restrs. and SS energy: 0.000 (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: 180 Temperature: 0.900000 Total energy: -1044.297688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.297688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.297688 (E_RNA) where: Base-Base interactions energy: -747.475 where: short stacking energy: -292.777 Base-Backbone interact. energy: -1.816 local terms energy: -295.006730 where: bonds (distance) C4'-P energy: -64.540 bonds (distance) P-C4' energy: -57.894 flat angles C4'-P-C4' energy: -60.223 flat angles P-C4'-P energy: -42.168 tors. eta vs tors. theta energy: -70.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.964286 Total energy: -885.951389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.951389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.951389 (E_RNA) where: Base-Base interactions energy: -601.764 where: short stacking energy: -273.465 Base-Backbone interact. energy: -1.884 local terms energy: -282.302856 where: bonds (distance) C4'-P energy: -58.169 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -66.604 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -71.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.028571 Total energy: -855.292178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.292178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.292178 (E_RNA) where: Base-Base interactions energy: -584.923 where: short stacking energy: -263.371 Base-Backbone interact. energy: -2.333 local terms energy: -268.035854 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -52.672 flat angles C4'-P-C4' energy: -60.836 flat angles P-C4'-P energy: -43.000 tors. eta vs tors. theta energy: -61.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.092857 Total energy: -734.112606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.112606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.112606 (E_RNA) where: Base-Base interactions energy: -479.593 where: short stacking energy: -221.938 Base-Backbone interact. energy: 1.568 local terms energy: -256.087803 where: bonds (distance) C4'-P energy: -58.891 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -59.495 flat angles P-C4'-P energy: -36.824 tors. eta vs tors. theta energy: -54.301 Dist. restrs. and SS energy: 0.000 (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: 180 Temperature: 1.157143 Total energy: -617.081726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.081726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.081726 (E_RNA) where: Base-Base interactions energy: -379.583 where: short stacking energy: -172.161 Base-Backbone interact. energy: 1.512 local terms energy: -239.011533 where: bonds (distance) C4'-P energy: -49.882 bonds (distance) P-C4' energy: -55.639 flat angles C4'-P-C4' energy: -50.827 flat angles P-C4'-P energy: -41.269 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.221429 Total energy: -527.474564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.474564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.474564 (E_RNA) where: Base-Base interactions energy: -313.932 where: short stacking energy: -148.042 Base-Backbone interact. energy: 0.888 local terms energy: -214.430414 where: bonds (distance) C4'-P energy: -57.922 bonds (distance) P-C4' energy: -56.047 flat angles C4'-P-C4' energy: -53.612 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -15.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.285714 Total energy: -465.273890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.273890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.273890 (E_RNA) where: Base-Base interactions energy: -253.493 where: short stacking energy: -122.497 Base-Backbone interact. energy: -1.300 local terms energy: -210.480277 where: bonds (distance) C4'-P energy: -56.344 bonds (distance) P-C4' energy: -59.278 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -40.728 tors. eta vs tors. theta energy: -16.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -381.048802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.048802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.048802 (E_RNA) where: Base-Base interactions energy: -236.798 where: short stacking energy: -106.210 Base-Backbone interact. energy: 0.001 local terms energy: -144.251541 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -2.495 Dist. restrs. and SS energy: 0.000 (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: 181 Temperature: 0.900000 Total energy: -1062.651949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.651949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.651949 (E_RNA) where: Base-Base interactions energy: -766.279 where: short stacking energy: -305.131 Base-Backbone interact. energy: -2.078 local terms energy: -294.294289 where: bonds (distance) C4'-P energy: -56.881 bonds (distance) P-C4' energy: -60.966 flat angles C4'-P-C4' energy: -60.730 flat angles P-C4'-P energy: -40.522 tors. eta vs tors. theta energy: -75.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.964286 Total energy: -885.183234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.183234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.183234 (E_RNA) where: Base-Base interactions energy: -601.251 where: short stacking energy: -276.235 Base-Backbone interact. energy: -0.796 local terms energy: -283.136047 where: bonds (distance) C4'-P energy: -53.600 bonds (distance) P-C4' energy: -57.847 flat angles C4'-P-C4' energy: -61.406 flat angles P-C4'-P energy: -41.445 tors. eta vs tors. theta energy: -68.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.028571 Total energy: -841.667097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.667097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.667097 (E_RNA) where: Base-Base interactions energy: -583.270 where: short stacking energy: -249.927 Base-Backbone interact. energy: -0.471 local terms energy: -257.925822 where: bonds (distance) C4'-P energy: -48.170 bonds (distance) P-C4' energy: -56.158 flat angles C4'-P-C4' energy: -60.737 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -58.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.092857 Total energy: -727.318625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.318625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.318625 (E_RNA) where: Base-Base interactions energy: -484.406 where: short stacking energy: -223.107 Base-Backbone interact. energy: -0.202 local terms energy: -242.711563 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -60.134 flat angles C4'-P-C4' energy: -53.220 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.000 (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: 181 Temperature: 1.157143 Total energy: -583.213146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.213146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.213146 (E_RNA) where: Base-Base interactions energy: -369.513 where: short stacking energy: -173.058 Base-Backbone interact. energy: 1.558 local terms energy: -215.257962 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -57.090 flat angles C4'-P-C4' energy: -61.399 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -23.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.221429 Total energy: -562.500853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.500853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.500853 (E_RNA) where: Base-Base interactions energy: -359.789 where: short stacking energy: -171.865 Base-Backbone interact. energy: -1.198 local terms energy: -201.514152 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -54.112 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -28.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.285714 Total energy: -455.394665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.394665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.394665 (E_RNA) where: Base-Base interactions energy: -278.140 where: short stacking energy: -140.602 Base-Backbone interact. energy: -2.268 local terms energy: -174.986827 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -42.024 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -19.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -392.957213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.957213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.957213 (E_RNA) where: Base-Base interactions energy: -228.941 where: short stacking energy: -115.496 Base-Backbone interact. energy: -0.377 local terms energy: -163.638817 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -8.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1051.932293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.932293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.932293 (E_RNA) where: Base-Base interactions energy: -761.791 where: short stacking energy: -303.755 Base-Backbone interact. energy: -1.438 local terms energy: -288.703353 where: bonds (distance) C4'-P energy: -54.558 bonds (distance) P-C4' energy: -50.790 flat angles C4'-P-C4' energy: -65.880 flat angles P-C4'-P energy: -42.260 tors. eta vs tors. theta energy: -75.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.964286 Total energy: -864.541023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.541023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.541023 (E_RNA) where: Base-Base interactions energy: -596.617 where: short stacking energy: -274.953 Base-Backbone interact. energy: -0.847 local terms energy: -267.077277 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -59.066 flat angles C4'-P-C4' energy: -60.961 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -66.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.028571 Total energy: -857.910088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.910088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.910088 (E_RNA) where: Base-Base interactions energy: -590.510 where: short stacking energy: -242.258 Base-Backbone interact. energy: -0.870 local terms energy: -266.529510 where: bonds (distance) C4'-P energy: -56.547 bonds (distance) P-C4' energy: -57.131 flat angles C4'-P-C4' energy: -62.007 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -52.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.092857 Total energy: -701.010729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.010729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.010729 (E_RNA) where: Base-Base interactions energy: -455.856 where: short stacking energy: -204.876 Base-Backbone interact. energy: -1.060 local terms energy: -244.094673 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -58.604 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -54.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.157143 Total energy: -586.519332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.519332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.519332 (E_RNA) where: Base-Base interactions energy: -376.693 where: short stacking energy: -176.452 Base-Backbone interact. energy: -0.744 local terms energy: -209.081626 where: bonds (distance) C4'-P energy: -53.323 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -44.863 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -32.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.221429 Total energy: -540.958926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.958926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.958926 (E_RNA) where: Base-Base interactions energy: -356.053 where: short stacking energy: -135.963 Base-Backbone interact. energy: 0.104 local terms energy: -185.009193 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -26.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.285714 Total energy: -503.860379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.860379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.860379 (E_RNA) where: Base-Base interactions energy: -301.560 where: short stacking energy: -141.277 Base-Backbone interact. energy: -0.931 local terms energy: -201.369292 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -52.562 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -34.683 tors. eta vs tors. theta energy: -21.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -365.806222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.806222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.806222 (E_RNA) where: Base-Base interactions energy: -189.229 where: short stacking energy: -97.647 Base-Backbone interact. energy: -0.778 local terms energy: -175.798737 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -48.767 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -8.941 Dist. restrs. and SS energy: 0.000 (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: 183 Temperature: 0.900000 Total energy: -1038.676137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.676137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.676137 (E_RNA) where: Base-Base interactions energy: -753.451 where: short stacking energy: -294.118 Base-Backbone interact. energy: 2.640 local terms energy: -287.865095 where: bonds (distance) C4'-P energy: -55.656 bonds (distance) P-C4' energy: -59.569 flat angles C4'-P-C4' energy: -64.064 flat angles P-C4'-P energy: -38.203 tors. eta vs tors. theta energy: -70.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.964286 Total energy: -878.639454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.639454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.639454 (E_RNA) where: Base-Base interactions energy: -607.090 where: short stacking energy: -242.173 Base-Backbone interact. energy: 1.273 local terms energy: -272.822768 where: bonds (distance) C4'-P energy: -54.880 bonds (distance) P-C4' energy: -59.442 flat angles C4'-P-C4' energy: -56.399 flat angles P-C4'-P energy: -42.234 tors. eta vs tors. theta energy: -59.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.028571 Total energy: -872.118533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.118533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.118533 (E_RNA) where: Base-Base interactions energy: -595.986 where: short stacking energy: -265.973 Base-Backbone interact. energy: -2.368 local terms energy: -273.763937 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -60.925 flat angles C4'-P-C4' energy: -59.792 flat angles P-C4'-P energy: -41.280 tors. eta vs tors. theta energy: -62.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.092857 Total energy: -715.199377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.199377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.199377 (E_RNA) where: Base-Base interactions energy: -460.762 where: short stacking energy: -210.838 Base-Backbone interact. energy: 1.782 local terms energy: -256.219832 where: bonds (distance) C4'-P energy: -55.994 bonds (distance) P-C4' energy: -50.972 flat angles C4'-P-C4' energy: -57.150 flat angles P-C4'-P energy: -39.406 tors. eta vs tors. theta energy: -52.698 Dist. restrs. and SS energy: 0.000 (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: 183 Temperature: 1.157143 Total energy: -612.437469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.437469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.437469 (E_RNA) where: Base-Base interactions energy: -396.662 where: short stacking energy: -196.605 Base-Backbone interact. energy: -1.261 local terms energy: -214.514992 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -53.496 flat angles C4'-P-C4' energy: -51.482 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.221429 Total energy: -555.505803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.505803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.505803 (E_RNA) where: Base-Base interactions energy: -361.366 where: short stacking energy: -153.315 Base-Backbone interact. energy: -0.842 local terms energy: -193.297176 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -52.214 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -18.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.285714 Total energy: -537.680157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.680157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.680157 (E_RNA) where: Base-Base interactions energy: -331.763 where: short stacking energy: -177.982 Base-Backbone interact. energy: 0.105 local terms energy: -206.021826 where: bonds (distance) C4'-P energy: -52.619 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -51.578 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -33.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -335.475687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.475687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.475687 (E_RNA) where: Base-Base interactions energy: -171.957 where: short stacking energy: -85.736 Base-Backbone interact. energy: 1.024 local terms energy: -164.542179 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -51.141 flat angles C4'-P-C4' energy: -39.004 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: 4.718 Dist. restrs. and SS energy: 0.000 (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: 184 Temperature: 0.900000 Total energy: -1034.144130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.144130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.144130 (E_RNA) where: Base-Base interactions energy: -733.751 where: short stacking energy: -284.506 Base-Backbone interact. energy: -1.121 local terms energy: -299.271796 where: bonds (distance) C4'-P energy: -56.484 bonds (distance) P-C4' energy: -65.136 flat angles C4'-P-C4' energy: -59.608 flat angles P-C4'-P energy: -44.284 tors. eta vs tors. theta energy: -73.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.964286 Total energy: -895.026372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.026372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.026372 (E_RNA) where: Base-Base interactions energy: -611.235 where: short stacking energy: -257.335 Base-Backbone interact. energy: -1.059 local terms energy: -282.733086 where: bonds (distance) C4'-P energy: -64.198 bonds (distance) P-C4' energy: -58.249 flat angles C4'-P-C4' energy: -63.253 flat angles P-C4'-P energy: -38.481 tors. eta vs tors. theta energy: -58.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.028571 Total energy: -840.110996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.110996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.110996 (E_RNA) where: Base-Base interactions energy: -579.227 where: short stacking energy: -267.872 Base-Backbone interact. energy: -1.344 local terms energy: -259.539755 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -53.194 flat angles C4'-P-C4' energy: -56.594 flat angles P-C4'-P energy: -39.866 tors. eta vs tors. theta energy: -70.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.092857 Total energy: -712.920140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.920140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.920140 (E_RNA) where: Base-Base interactions energy: -464.183 where: short stacking energy: -203.937 Base-Backbone interact. energy: -0.439 local terms energy: -248.297849 where: bonds (distance) C4'-P energy: -55.450 bonds (distance) P-C4' energy: -60.839 flat angles C4'-P-C4' energy: -49.893 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.157143 Total energy: -601.520342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.520342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.520342 (E_RNA) where: Base-Base interactions energy: -394.550 where: short stacking energy: -189.859 Base-Backbone interact. energy: -1.843 local terms energy: -205.126586 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -56.347 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -37.051 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: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.221429 Total energy: -554.988885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.988885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.988885 (E_RNA) where: Base-Base interactions energy: -347.111 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.976 local terms energy: -206.901719 where: bonds (distance) C4'-P energy: -44.994 bonds (distance) P-C4' energy: -50.280 flat angles C4'-P-C4' energy: -41.644 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.285714 Total energy: -532.219663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.219663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.219663 (E_RNA) where: Base-Base interactions energy: -322.393 where: short stacking energy: -151.595 Base-Backbone interact. energy: 0.997 local terms energy: -210.823442 where: bonds (distance) C4'-P energy: -52.621 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -58.383 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -27.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -339.286439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.286439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.286439 (E_RNA) where: Base-Base interactions energy: -178.340 where: short stacking energy: -102.704 Base-Backbone interact. energy: 6.084 local terms energy: -167.029886 where: bonds (distance) C4'-P energy: -50.490 bonds (distance) P-C4' energy: -50.099 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: 0.109 Dist. restrs. and SS energy: 0.000 (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: 185 Temperature: 0.900000 Total energy: -1044.498798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.498798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.498798 (E_RNA) where: Base-Base interactions energy: -752.699 where: short stacking energy: -291.972 Base-Backbone interact. energy: -0.036 local terms energy: -291.764674 where: bonds (distance) C4'-P energy: -54.790 bonds (distance) P-C4' energy: -57.256 flat angles C4'-P-C4' energy: -67.723 flat angles P-C4'-P energy: -42.226 tors. eta vs tors. theta energy: -69.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.964286 Total energy: -891.828684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.828684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.828684 (E_RNA) where: Base-Base interactions energy: -626.582 where: short stacking energy: -265.726 Base-Backbone interact. energy: -2.009 local terms energy: -263.236973 where: bonds (distance) C4'-P energy: -49.842 bonds (distance) P-C4' energy: -53.127 flat angles C4'-P-C4' energy: -58.445 flat angles P-C4'-P energy: -39.415 tors. eta vs tors. theta energy: -62.407 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: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.028571 Total energy: -821.464250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.464250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.464250 (E_RNA) where: Base-Base interactions energy: -557.111 where: short stacking energy: -250.162 Base-Backbone interact. energy: -1.208 local terms energy: -263.144775 where: bonds (distance) C4'-P energy: -51.140 bonds (distance) P-C4' energy: -52.251 flat angles C4'-P-C4' energy: -63.826 flat angles P-C4'-P energy: -36.193 tors. eta vs tors. theta energy: -59.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.092857 Total energy: -682.758322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.758322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.758322 (E_RNA) where: Base-Base interactions energy: -447.780 where: short stacking energy: -178.938 Base-Backbone interact. energy: 0.557 local terms energy: -235.535429 where: bonds (distance) C4'-P energy: -49.023 bonds (distance) P-C4' energy: -59.217 flat angles C4'-P-C4' energy: -63.591 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 0.000 (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: 185 Temperature: 1.157143 Total energy: -598.075080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.075080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.075080 (E_RNA) where: Base-Base interactions energy: -377.276 where: short stacking energy: -173.559 Base-Backbone interact. energy: 3.375 local terms energy: -224.174140 where: bonds (distance) C4'-P energy: -48.745 bonds (distance) P-C4' energy: -53.323 flat angles C4'-P-C4' energy: -58.069 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.221429 Total energy: -533.371249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.371249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.371249 (E_RNA) where: Base-Base interactions energy: -353.614 where: short stacking energy: -164.690 Base-Backbone interact. energy: -1.238 local terms energy: -178.519569 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -49.241 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -22.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.285714 Total energy: -460.803944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.803944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.803944 (E_RNA) where: Base-Base interactions energy: -266.685 where: short stacking energy: -118.882 Base-Backbone interact. energy: 0.552 local terms energy: -194.670994 where: bonds (distance) C4'-P energy: -50.544 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -19.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -343.040167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.040167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.040167 (E_RNA) where: Base-Base interactions energy: -198.485 where: short stacking energy: -98.485 Base-Backbone interact. energy: 2.456 local terms energy: -147.010617 where: bonds (distance) C4'-P energy: -49.255 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: 11.172 Dist. restrs. and SS energy: 0.000 (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: 186 Temperature: 0.900000 Total energy: -1016.633820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.633820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.633820 (E_RNA) where: Base-Base interactions energy: -740.146 where: short stacking energy: -290.647 Base-Backbone interact. energy: -0.720 local terms energy: -275.767198 where: bonds (distance) C4'-P energy: -52.727 bonds (distance) P-C4' energy: -56.625 flat angles C4'-P-C4' energy: -53.289 flat angles P-C4'-P energy: -44.138 tors. eta vs tors. theta energy: -68.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.964286 Total energy: -843.403357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.403357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.403357 (E_RNA) where: Base-Base interactions energy: -599.140 where: short stacking energy: -264.651 Base-Backbone interact. energy: 0.276 local terms energy: -244.538738 where: bonds (distance) C4'-P energy: -53.561 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -62.447 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -58.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.028571 Total energy: -829.123307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.123307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.123307 (E_RNA) where: Base-Base interactions energy: -564.552 where: short stacking energy: -242.349 Base-Backbone interact. energy: 0.087 local terms energy: -264.658171 where: bonds (distance) C4'-P energy: -50.900 bonds (distance) P-C4' energy: -59.795 flat angles C4'-P-C4' energy: -55.046 flat angles P-C4'-P energy: -36.265 tors. eta vs tors. theta energy: -62.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.092857 Total energy: -694.600940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.600940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.600940 (E_RNA) where: Base-Base interactions energy: -456.902 where: short stacking energy: -230.649 Base-Backbone interact. energy: -0.585 local terms energy: -237.114403 where: bonds (distance) C4'-P energy: -54.623 bonds (distance) P-C4' energy: -52.111 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.000 (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: 186 Temperature: 1.157143 Total energy: -623.779002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.779002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.779002 (E_RNA) where: Base-Base interactions energy: -389.752 where: short stacking energy: -167.978 Base-Backbone interact. energy: -0.655 local terms energy: -233.371796 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -64.156 flat angles C4'-P-C4' energy: -58.021 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.221429 Total energy: -558.115659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.115659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.115659 (E_RNA) where: Base-Base interactions energy: -326.037 where: short stacking energy: -169.178 Base-Backbone interact. energy: -1.169 local terms energy: -230.909723 where: bonds (distance) C4'-P energy: -50.186 bonds (distance) P-C4' energy: -64.727 flat angles C4'-P-C4' energy: -49.837 flat angles P-C4'-P energy: -35.170 tors. eta vs tors. theta energy: -30.989 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: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.285714 Total energy: -444.687047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.687047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.687047 (E_RNA) where: Base-Base interactions energy: -266.801 where: short stacking energy: -118.285 Base-Backbone interact. energy: 1.436 local terms energy: -179.321577 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -42.668 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -15.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -341.593714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.593714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.593714 (E_RNA) where: Base-Base interactions energy: -201.102 where: short stacking energy: -101.661 Base-Backbone interact. energy: 0.376 local terms energy: -140.868301 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: 3.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1050.224775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.224775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.224775 (E_RNA) where: Base-Base interactions energy: -758.638 where: short stacking energy: -295.779 Base-Backbone interact. energy: -1.697 local terms energy: -289.890282 where: bonds (distance) C4'-P energy: -55.574 bonds (distance) P-C4' energy: -65.902 flat angles C4'-P-C4' energy: -57.928 flat angles P-C4'-P energy: -43.868 tors. eta vs tors. theta energy: -66.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.964286 Total energy: -848.019065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.019065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.019065 (E_RNA) where: Base-Base interactions energy: -563.843 where: short stacking energy: -255.007 Base-Backbone interact. energy: -1.411 local terms energy: -282.764591 where: bonds (distance) C4'-P energy: -58.241 bonds (distance) P-C4' energy: -60.671 flat angles C4'-P-C4' energy: -66.864 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -62.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.028571 Total energy: -870.499624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.499624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.499624 (E_RNA) where: Base-Base interactions energy: -606.054 where: short stacking energy: -253.533 Base-Backbone interact. energy: -0.657 local terms energy: -263.788368 where: bonds (distance) C4'-P energy: -49.213 bonds (distance) P-C4' energy: -57.085 flat angles C4'-P-C4' energy: -56.423 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -65.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.092857 Total energy: -670.842262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.842262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.842262 (E_RNA) where: Base-Base interactions energy: -433.617 where: short stacking energy: -201.375 Base-Backbone interact. energy: -0.902 local terms energy: -236.323231 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -62.295 flat angles C4'-P-C4' energy: -49.448 flat angles P-C4'-P energy: -40.142 tors. eta vs tors. theta energy: -42.562 Dist. restrs. and SS energy: 0.000 (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: 187 Temperature: 1.157143 Total energy: -615.376348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.376348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.376348 (E_RNA) where: Base-Base interactions energy: -404.419 where: short stacking energy: -196.986 Base-Backbone interact. energy: -0.118 local terms energy: -210.839449 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -52.880 flat angles P-C4'-P energy: -38.113 tors. eta vs tors. theta energy: -28.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.221429 Total energy: -551.088803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.088803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.088803 (E_RNA) where: Base-Base interactions energy: -364.449 where: short stacking energy: -178.123 Base-Backbone interact. energy: 1.913 local terms energy: -188.552270 where: bonds (distance) C4'-P energy: -47.567 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -26.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.285714 Total energy: -496.842471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.842471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.842471 (E_RNA) where: Base-Base interactions energy: -289.665 where: short stacking energy: -143.847 Base-Backbone interact. energy: -0.587 local terms energy: -206.590693 where: bonds (distance) C4'-P energy: -49.383 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -50.315 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -29.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -356.206379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.206379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.206379 (E_RNA) where: Base-Base interactions energy: -195.801 where: short stacking energy: -90.253 Base-Backbone interact. energy: -0.080 local terms energy: -160.324914 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: 4.447 Dist. restrs. and SS energy: 0.000 (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: 188 Temperature: 0.900000 Total energy: -1048.076031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.076031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.076031 (E_RNA) where: Base-Base interactions energy: -758.653 where: short stacking energy: -285.621 Base-Backbone interact. energy: -1.620 local terms energy: -287.803065 where: bonds (distance) C4'-P energy: -56.527 bonds (distance) P-C4' energy: -52.516 flat angles C4'-P-C4' energy: -66.205 flat angles P-C4'-P energy: -44.792 tors. eta vs tors. theta energy: -67.763 Dist. restrs. and SS energy: 0.000 (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: 188 Temperature: 0.964286 Total energy: -861.581897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.581897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.581897 (E_RNA) where: Base-Base interactions energy: -576.174 where: short stacking energy: -257.226 Base-Backbone interact. energy: -2.949 local terms energy: -282.459098 where: bonds (distance) C4'-P energy: -56.748 bonds (distance) P-C4' energy: -54.737 flat angles C4'-P-C4' energy: -62.823 flat angles P-C4'-P energy: -42.540 tors. eta vs tors. theta energy: -65.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.028571 Total energy: -854.967849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.967849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.967849 (E_RNA) where: Base-Base interactions energy: -599.055 where: short stacking energy: -266.450 Base-Backbone interact. energy: -0.394 local terms energy: -255.518915 where: bonds (distance) C4'-P energy: -49.447 bonds (distance) P-C4' energy: -55.705 flat angles C4'-P-C4' energy: -54.242 flat angles P-C4'-P energy: -38.875 tors. eta vs tors. theta energy: -57.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.092857 Total energy: -693.116939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.116939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.116939 (E_RNA) where: Base-Base interactions energy: -445.736 where: short stacking energy: -205.422 Base-Backbone interact. energy: 1.314 local terms energy: -248.695413 where: bonds (distance) C4'-P energy: -51.110 bonds (distance) P-C4' energy: -52.578 flat angles C4'-P-C4' energy: -59.800 flat angles P-C4'-P energy: -39.779 tors. eta vs tors. theta energy: -45.429 Dist. restrs. and SS energy: 0.000 (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: 188 Temperature: 1.157143 Total energy: -590.108608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.108608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.108608 (E_RNA) where: Base-Base interactions energy: -389.086 where: short stacking energy: -172.434 Base-Backbone interact. energy: -1.141 local terms energy: -199.881476 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -48.494 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -26.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.221429 Total energy: -517.173465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.173465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.173465 (E_RNA) where: Base-Base interactions energy: -333.905 where: short stacking energy: -152.769 Base-Backbone interact. energy: 0.016 local terms energy: -183.284289 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -50.169 flat angles C4'-P-C4' energy: -49.838 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -17.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.285714 Total energy: -469.732630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.732630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.732630 (E_RNA) where: Base-Base interactions energy: -252.770 where: short stacking energy: -125.421 Base-Backbone interact. energy: -1.414 local terms energy: -215.548242 where: bonds (distance) C4'-P energy: -57.162 bonds (distance) P-C4' energy: -63.185 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -19.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -347.862651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.862651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.862651 (E_RNA) where: Base-Base interactions energy: -201.183 where: short stacking energy: -90.808 Base-Backbone interact. energy: -0.764 local terms energy: -145.914964 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -5.290 Dist. restrs. and SS energy: 0.000 (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: 189 Temperature: 0.900000 Total energy: -1043.476597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.476597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.476597 (E_RNA) where: Base-Base interactions energy: -749.686 where: short stacking energy: -287.139 Base-Backbone interact. energy: 1.605 local terms energy: -295.396100 where: bonds (distance) C4'-P energy: -58.507 bonds (distance) P-C4' energy: -54.876 flat angles C4'-P-C4' energy: -64.768 flat angles P-C4'-P energy: -43.872 tors. eta vs tors. theta energy: -73.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.964286 Total energy: -882.862563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.862563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.862563 (E_RNA) where: Base-Base interactions energy: -611.587 where: short stacking energy: -263.264 Base-Backbone interact. energy: -1.820 local terms energy: -269.456103 where: bonds (distance) C4'-P energy: -51.121 bonds (distance) P-C4' energy: -63.004 flat angles C4'-P-C4' energy: -57.976 flat angles P-C4'-P energy: -35.910 tors. eta vs tors. theta energy: -61.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.028571 Total energy: -855.138619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.138619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.138619 (E_RNA) where: Base-Base interactions energy: -586.905 where: short stacking energy: -271.513 Base-Backbone interact. energy: -1.301 local terms energy: -266.933175 where: bonds (distance) C4'-P energy: -41.939 bonds (distance) P-C4' energy: -60.832 flat angles C4'-P-C4' energy: -60.128 flat angles P-C4'-P energy: -39.467 tors. eta vs tors. theta energy: -64.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.092857 Total energy: -669.767947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.767947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.767947 (E_RNA) where: Base-Base interactions energy: -436.120 where: short stacking energy: -208.085 Base-Backbone interact. energy: -0.573 local terms energy: -233.074918 where: bonds (distance) C4'-P energy: -54.069 bonds (distance) P-C4' energy: -50.517 flat angles C4'-P-C4' energy: -61.209 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -42.849 Dist. restrs. and SS energy: 0.000 (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: 189 Temperature: 1.157143 Total energy: -599.119172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.119172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.119172 (E_RNA) where: Base-Base interactions energy: -371.261 where: short stacking energy: -164.224 Base-Backbone interact. energy: -1.834 local terms energy: -226.024820 where: bonds (distance) C4'-P energy: -57.380 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -53.355 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -27.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.221429 Total energy: -507.628101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.628101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.628101 (E_RNA) where: Base-Base interactions energy: -306.842 where: short stacking energy: -150.283 Base-Backbone interact. energy: -1.488 local terms energy: -199.297512 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -45.212 flat angles C4'-P-C4' energy: -50.311 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.285714 Total energy: -475.254767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.254767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.254767 (E_RNA) where: Base-Base interactions energy: -292.236 where: short stacking energy: -129.545 Base-Backbone interact. energy: -0.828 local terms energy: -182.653015 where: bonds (distance) C4'-P energy: -51.306 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -50.145 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -8.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -344.358761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.358761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.358761 (E_RNA) where: Base-Base interactions energy: -164.887 where: short stacking energy: -91.642 Base-Backbone interact. energy: 2.005 local terms energy: -181.476168 where: bonds (distance) C4'-P energy: -57.156 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -13.344 Dist. restrs. and SS energy: 0.000 (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: 190 Temperature: 0.900000 Total energy: -1046.498424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.498424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.498424 (E_RNA) where: Base-Base interactions energy: -763.343 where: short stacking energy: -299.411 Base-Backbone interact. energy: 1.193 local terms energy: -284.348214 where: bonds (distance) C4'-P energy: -57.112 bonds (distance) P-C4' energy: -54.862 flat angles C4'-P-C4' energy: -60.486 flat angles P-C4'-P energy: -39.539 tors. eta vs tors. theta energy: -72.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.964286 Total energy: -905.647515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.647515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.647515 (E_RNA) where: Base-Base interactions energy: -630.395 where: short stacking energy: -276.686 Base-Backbone interact. energy: -1.192 local terms energy: -274.060694 where: bonds (distance) C4'-P energy: -54.310 bonds (distance) P-C4' energy: -60.502 flat angles C4'-P-C4' energy: -55.541 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -71.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.028571 Total energy: -838.789289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.789289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.789289 (E_RNA) where: Base-Base interactions energy: -576.188 where: short stacking energy: -252.331 Base-Backbone interact. energy: 2.213 local terms energy: -264.814676 where: bonds (distance) C4'-P energy: -54.422 bonds (distance) P-C4' energy: -58.605 flat angles C4'-P-C4' energy: -58.037 flat angles P-C4'-P energy: -37.986 tors. eta vs tors. theta energy: -55.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.092857 Total energy: -668.810866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.810866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.810866 (E_RNA) where: Base-Base interactions energy: -430.699 where: short stacking energy: -197.649 Base-Backbone interact. energy: -1.937 local terms energy: -236.174199 where: bonds (distance) C4'-P energy: -47.869 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -51.979 flat angles P-C4'-P energy: -42.279 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.157143 Total energy: -637.936732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.936732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.936732 (E_RNA) where: Base-Base interactions energy: -393.229 where: short stacking energy: -178.252 Base-Backbone interact. energy: -0.686 local terms energy: -244.021617 where: bonds (distance) C4'-P energy: -58.005 bonds (distance) P-C4' energy: -53.043 flat angles C4'-P-C4' energy: -59.507 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.221429 Total energy: -470.811771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.811771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.811771 (E_RNA) where: Base-Base interactions energy: -277.988 where: short stacking energy: -137.079 Base-Backbone interact. energy: -1.008 local terms energy: -191.815982 where: bonds (distance) C4'-P energy: -52.477 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -21.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.285714 Total energy: -470.634862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.634862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.634862 (E_RNA) where: Base-Base interactions energy: -292.778 where: short stacking energy: -135.344 Base-Backbone interact. energy: -1.705 local terms energy: -176.152434 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -50.715 flat angles C4'-P-C4' energy: -46.479 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -19.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -368.241829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.241829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.241829 (E_RNA) where: Base-Base interactions energy: -197.408 where: short stacking energy: -112.364 Base-Backbone interact. energy: -1.615 local terms energy: -169.218922 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -17.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1046.704658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.704658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.704658 (E_RNA) where: Base-Base interactions energy: -751.124 where: short stacking energy: -293.503 Base-Backbone interact. energy: -0.017 local terms energy: -295.563609 where: bonds (distance) C4'-P energy: -57.619 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -65.977 flat angles P-C4'-P energy: -44.324 tors. eta vs tors. theta energy: -77.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.964286 Total energy: -897.497982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.497982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.497982 (E_RNA) where: Base-Base interactions energy: -632.554 where: short stacking energy: -272.605 Base-Backbone interact. energy: 0.200 local terms energy: -265.143451 where: bonds (distance) C4'-P energy: -52.065 bonds (distance) P-C4' energy: -53.534 flat angles C4'-P-C4' energy: -59.853 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -68.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.028571 Total energy: -822.720688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.720688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.720688 (E_RNA) where: Base-Base interactions energy: -553.672 where: short stacking energy: -240.513 Base-Backbone interact. energy: -1.291 local terms energy: -267.758278 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -60.384 flat angles C4'-P-C4' energy: -58.358 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -64.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.092857 Total energy: -697.199941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.199941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.199941 (E_RNA) where: Base-Base interactions energy: -463.299 where: short stacking energy: -206.209 Base-Backbone interact. energy: 1.834 local terms energy: -235.735292 where: bonds (distance) C4'-P energy: -51.906 bonds (distance) P-C4' energy: -40.622 flat angles C4'-P-C4' energy: -56.222 flat angles P-C4'-P energy: -39.030 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.000 (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: 191 Temperature: 1.157143 Total energy: -572.321433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.321433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.321433 (E_RNA) where: Base-Base interactions energy: -373.389 where: short stacking energy: -161.105 Base-Backbone interact. energy: -0.703 local terms energy: -198.229258 where: bonds (distance) C4'-P energy: -48.451 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -53.102 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -22.621 Dist. restrs. and SS energy: 0.000 (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: 191 Temperature: 1.221429 Total energy: -520.401316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.401316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.401316 (E_RNA) where: Base-Base interactions energy: -317.108 where: short stacking energy: -165.811 Base-Backbone interact. energy: -0.999 local terms energy: -202.294229 where: bonds (distance) C4'-P energy: -47.059 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -50.277 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -34.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.285714 Total energy: -449.794253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.794253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.794253 (E_RNA) where: Base-Base interactions energy: -264.773 where: short stacking energy: -134.241 Base-Backbone interact. energy: 3.939 local terms energy: -188.960252 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -58.711 flat angles C4'-P-C4' energy: -38.823 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -16.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -351.840684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.840684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.840684 (E_RNA) where: Base-Base interactions energy: -174.093 where: short stacking energy: -96.259 Base-Backbone interact. energy: -1.265 local terms energy: -176.483182 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -50.097 flat angles C4'-P-C4' energy: -57.862 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -8.112 Dist. restrs. and SS energy: 0.000 (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: 192 Temperature: 0.900000 Total energy: -1043.886744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.886744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.886744 (E_RNA) where: Base-Base interactions energy: -763.408 where: short stacking energy: -296.122 Base-Backbone interact. energy: 0.106 local terms energy: -280.585400 where: bonds (distance) C4'-P energy: -56.473 bonds (distance) P-C4' energy: -53.817 flat angles C4'-P-C4' energy: -60.907 flat angles P-C4'-P energy: -37.722 tors. eta vs tors. theta energy: -71.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.964286 Total energy: -904.519309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.519309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.519309 (E_RNA) where: Base-Base interactions energy: -630.280 where: short stacking energy: -260.244 Base-Backbone interact. energy: 1.792 local terms energy: -276.031621 where: bonds (distance) C4'-P energy: -49.985 bonds (distance) P-C4' energy: -63.201 flat angles C4'-P-C4' energy: -58.863 flat angles P-C4'-P energy: -41.190 tors. eta vs tors. theta energy: -62.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.028571 Total energy: -825.825128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.825128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.825128 (E_RNA) where: Base-Base interactions energy: -563.405 where: short stacking energy: -265.367 Base-Backbone interact. energy: -1.021 local terms energy: -261.398474 where: bonds (distance) C4'-P energy: -50.420 bonds (distance) P-C4' energy: -59.488 flat angles C4'-P-C4' energy: -50.541 flat angles P-C4'-P energy: -37.566 tors. eta vs tors. theta energy: -63.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.092857 Total energy: -674.347087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.347087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.347087 (E_RNA) where: Base-Base interactions energy: -432.586 where: short stacking energy: -199.434 Base-Backbone interact. energy: 0.639 local terms energy: -242.399479 where: bonds (distance) C4'-P energy: -54.323 bonds (distance) P-C4' energy: -58.396 flat angles C4'-P-C4' energy: -53.677 flat angles P-C4'-P energy: -44.468 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 0.000 (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: 192 Temperature: 1.157143 Total energy: -625.769045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.769045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.769045 (E_RNA) where: Base-Base interactions energy: -426.398 where: short stacking energy: -203.083 Base-Backbone interact. energy: -0.524 local terms energy: -198.847073 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -57.850 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.221429 Total energy: -505.935685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.935685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.935685 (E_RNA) where: Base-Base interactions energy: -298.789 where: short stacking energy: -153.911 Base-Backbone interact. energy: -0.584 local terms energy: -206.562621 where: bonds (distance) C4'-P energy: -46.894 bonds (distance) P-C4' energy: -53.355 flat angles C4'-P-C4' energy: -54.296 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -26.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.285714 Total energy: -451.994743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.994743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.994743 (E_RNA) where: Base-Base interactions energy: -290.745 where: short stacking energy: -129.827 Base-Backbone interact. energy: 0.225 local terms energy: -161.474027 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -6.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -344.570422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.570422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.570422 (E_RNA) where: Base-Base interactions energy: -189.440 where: short stacking energy: -89.959 Base-Backbone interact. energy: 0.559 local terms energy: -155.689170 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -36.988 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: 0.616 Dist. restrs. and SS energy: 0.000 (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: 193 Temperature: 0.900000 Total energy: -1039.317291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.317291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.317291 (E_RNA) where: Base-Base interactions energy: -749.135 where: short stacking energy: -306.674 Base-Backbone interact. energy: -0.866 local terms energy: -289.316329 where: bonds (distance) C4'-P energy: -49.230 bonds (distance) P-C4' energy: -62.802 flat angles C4'-P-C4' energy: -56.347 flat angles P-C4'-P energy: -46.251 tors. eta vs tors. theta energy: -74.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.964286 Total energy: -912.456769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.456769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.456769 (E_RNA) where: Base-Base interactions energy: -652.543 where: short stacking energy: -280.034 Base-Backbone interact. energy: 1.588 local terms energy: -261.501926 where: bonds (distance) C4'-P energy: -54.578 bonds (distance) P-C4' energy: -57.645 flat angles C4'-P-C4' energy: -54.290 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -63.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.028571 Total energy: -840.948568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.948568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.948568 (E_RNA) where: Base-Base interactions energy: -568.581 where: short stacking energy: -262.003 Base-Backbone interact. energy: 1.358 local terms energy: -273.725667 where: bonds (distance) C4'-P energy: -56.346 bonds (distance) P-C4' energy: -55.479 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -69.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.092857 Total energy: -690.025234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.025234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.025234 (E_RNA) where: Base-Base interactions energy: -446.202 where: short stacking energy: -187.933 Base-Backbone interact. energy: -1.693 local terms energy: -242.130070 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -61.140 flat angles C4'-P-C4' energy: -59.016 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -43.679 Dist. restrs. and SS energy: 0.000 (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: 193 Temperature: 1.157143 Total energy: -587.730354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.730354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.730354 (E_RNA) where: Base-Base interactions energy: -383.086 where: short stacking energy: -172.422 Base-Backbone interact. energy: -1.240 local terms energy: -203.403813 where: bonds (distance) C4'-P energy: -53.844 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -53.137 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -27.867 Dist. restrs. and SS energy: 0.000 (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: 193 Temperature: 1.221429 Total energy: -490.230358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.230358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.230358 (E_RNA) where: Base-Base interactions energy: -293.491 where: short stacking energy: -151.010 Base-Backbone interact. energy: 0.147 local terms energy: -196.886101 where: bonds (distance) C4'-P energy: -48.650 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -27.419 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: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.285714 Total energy: -428.957513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.957513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.957513 (E_RNA) where: Base-Base interactions energy: -245.986 where: short stacking energy: -113.863 Base-Backbone interact. energy: 2.801 local terms energy: -185.772718 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -36.144 tors. eta vs tors. theta energy: -8.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -346.189340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.189340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.189340 (E_RNA) where: Base-Base interactions energy: -191.702 where: short stacking energy: -93.336 Base-Backbone interact. energy: 1.961 local terms energy: -156.448522 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -49.695 flat angles C4'-P-C4' energy: -48.053 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: 7.358 Dist. restrs. and SS energy: 0.000 (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: 194 Temperature: 0.900000 Total energy: -1027.109274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.109274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.109274 (E_RNA) where: Base-Base interactions energy: -738.768 where: short stacking energy: -287.422 Base-Backbone interact. energy: -2.363 local terms energy: -285.978925 where: bonds (distance) C4'-P energy: -58.912 bonds (distance) P-C4' energy: -54.001 flat angles C4'-P-C4' energy: -60.294 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -76.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.964286 Total energy: -896.675954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.675954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.675954 (E_RNA) where: Base-Base interactions energy: -627.971 where: short stacking energy: -269.852 Base-Backbone interact. energy: 0.443 local terms energy: -269.147582 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -63.967 flat angles C4'-P-C4' energy: -60.671 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -62.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.028571 Total energy: -839.835406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.835406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.835406 (E_RNA) where: Base-Base interactions energy: -573.827 where: short stacking energy: -266.418 Base-Backbone interact. energy: -0.539 local terms energy: -265.469159 where: bonds (distance) C4'-P energy: -51.411 bonds (distance) P-C4' energy: -50.244 flat angles C4'-P-C4' energy: -56.072 flat angles P-C4'-P energy: -38.015 tors. eta vs tors. theta energy: -69.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.092857 Total energy: -693.859399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.859399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.859399 (E_RNA) where: Base-Base interactions energy: -444.891 where: short stacking energy: -194.063 Base-Backbone interact. energy: -0.666 local terms energy: -248.302192 where: bonds (distance) C4'-P energy: -50.151 bonds (distance) P-C4' energy: -49.332 flat angles C4'-P-C4' energy: -58.792 flat angles P-C4'-P energy: -44.086 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 0.000 (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: 194 Temperature: 1.157143 Total energy: -602.013186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.013186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.013186 (E_RNA) where: Base-Base interactions energy: -384.654 where: short stacking energy: -171.986 Base-Backbone interact. energy: -1.831 local terms energy: -215.529037 where: bonds (distance) C4'-P energy: -47.652 bonds (distance) P-C4' energy: -58.612 flat angles C4'-P-C4' energy: -49.982 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: 0.000 (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: 194 Temperature: 1.221429 Total energy: -514.745620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.745620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.745620 (E_RNA) where: Base-Base interactions energy: -303.217 where: short stacking energy: -157.831 Base-Backbone interact. energy: 0.163 local terms energy: -211.691664 where: bonds (distance) C4'-P energy: -52.786 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -47.467 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -31.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.285714 Total energy: -487.083508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.083508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.083508 (E_RNA) where: Base-Base interactions energy: -285.955 where: short stacking energy: -137.842 Base-Backbone interact. energy: -2.707 local terms energy: -198.421852 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -50.161 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -26.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -347.065299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.065299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.065299 (E_RNA) where: Base-Base interactions energy: -201.177 where: short stacking energy: -89.918 Base-Backbone interact. energy: 1.471 local terms energy: -147.359367 where: bonds (distance) C4'-P energy: -51.943 bonds (distance) P-C4' energy: -53.186 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: 1.882 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: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1028.268283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.268283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.268283 (E_RNA) where: Base-Base interactions energy: -746.043 where: short stacking energy: -302.471 Base-Backbone interact. energy: -2.114 local terms energy: -280.110524 where: bonds (distance) C4'-P energy: -56.955 bonds (distance) P-C4' energy: -52.774 flat angles C4'-P-C4' energy: -64.202 flat angles P-C4'-P energy: -37.560 tors. eta vs tors. theta energy: -68.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.964286 Total energy: -896.278805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.278805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.278805 (E_RNA) where: Base-Base interactions energy: -624.714 where: short stacking energy: -267.899 Base-Backbone interact. energy: -1.487 local terms energy: -270.078030 where: bonds (distance) C4'-P energy: -59.484 bonds (distance) P-C4' energy: -58.776 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -39.934 tors. eta vs tors. theta energy: -61.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.028571 Total energy: -840.235404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.235404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.235404 (E_RNA) where: Base-Base interactions energy: -560.956 where: short stacking energy: -273.212 Base-Backbone interact. energy: -0.636 local terms energy: -278.643047 where: bonds (distance) C4'-P energy: -50.507 bonds (distance) P-C4' energy: -53.230 flat angles C4'-P-C4' energy: -60.812 flat angles P-C4'-P energy: -45.130 tors. eta vs tors. theta energy: -68.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.092857 Total energy: -667.651778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.651778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.651778 (E_RNA) where: Base-Base interactions energy: -433.398 where: short stacking energy: -190.285 Base-Backbone interact. energy: 1.810 local terms energy: -236.063783 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -58.995 flat angles C4'-P-C4' energy: -54.607 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 0.000 (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: 195 Temperature: 1.157143 Total energy: -590.042542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.042542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.042542 (E_RNA) where: Base-Base interactions energy: -365.362 where: short stacking energy: -166.490 Base-Backbone interact. energy: -1.882 local terms energy: -222.799172 where: bonds (distance) C4'-P energy: -54.927 bonds (distance) P-C4' energy: -51.413 flat angles C4'-P-C4' energy: -48.603 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -31.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.221429 Total energy: -514.537014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.537014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.537014 (E_RNA) where: Base-Base interactions energy: -312.678 where: short stacking energy: -155.779 Base-Backbone interact. energy: 1.968 local terms energy: -203.826339 where: bonds (distance) C4'-P energy: -57.740 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -21.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.285714 Total energy: -513.400818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.400818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.400818 (E_RNA) where: Base-Base interactions energy: -316.014 where: short stacking energy: -153.193 Base-Backbone interact. energy: -0.556 local terms energy: -196.831021 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -46.206 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -30.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -351.670093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.670093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.670093 (E_RNA) where: Base-Base interactions energy: -187.700 where: short stacking energy: -116.977 Base-Backbone interact. energy: 1.857 local terms energy: -165.827503 where: bonds (distance) C4'-P energy: -45.402 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -5.849 Dist. restrs. and SS energy: 0.000 (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: 196 Temperature: 0.900000 Total energy: -1031.017022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.017022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.017022 (E_RNA) where: Base-Base interactions energy: -754.778 where: short stacking energy: -281.433 Base-Backbone interact. energy: -1.386 local terms energy: -274.853118 where: bonds (distance) C4'-P energy: -50.874 bonds (distance) P-C4' energy: -58.907 flat angles C4'-P-C4' energy: -59.570 flat angles P-C4'-P energy: -43.358 tors. eta vs tors. theta energy: -62.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.964286 Total energy: -867.896949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.896949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.896949 (E_RNA) where: Base-Base interactions energy: -606.678 where: short stacking energy: -263.117 Base-Backbone interact. energy: -1.325 local terms energy: -259.894022 where: bonds (distance) C4'-P energy: -57.981 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -60.308 flat angles P-C4'-P energy: -37.844 tors. eta vs tors. theta energy: -55.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.028571 Total energy: -844.235619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.235619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.235619 (E_RNA) where: Base-Base interactions energy: -568.687 where: short stacking energy: -264.029 Base-Backbone interact. energy: -2.123 local terms energy: -273.425450 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -54.019 flat angles C4'-P-C4' energy: -63.952 flat angles P-C4'-P energy: -39.372 tors. eta vs tors. theta energy: -68.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.092857 Total energy: -657.517164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.517164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.517164 (E_RNA) where: Base-Base interactions energy: -441.726 where: short stacking energy: -189.821 Base-Backbone interact. energy: 2.292 local terms energy: -218.082681 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -61.367 flat angles C4'-P-C4' energy: -57.589 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -31.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.157143 Total energy: -592.925786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.925786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.925786 (E_RNA) where: Base-Base interactions energy: -366.670 where: short stacking energy: -153.287 Base-Backbone interact. energy: -1.632 local terms energy: -224.623443 where: bonds (distance) C4'-P energy: -54.730 bonds (distance) P-C4' energy: -56.240 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -30.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.221429 Total energy: -511.623747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.623747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.623747 (E_RNA) where: Base-Base interactions energy: -307.981 where: short stacking energy: -149.206 Base-Backbone interact. energy: -0.041 local terms energy: -203.601573 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -54.038 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -23.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.285714 Total energy: -509.108220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.108220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.108220 (E_RNA) where: Base-Base interactions energy: -281.868 where: short stacking energy: -125.139 Base-Backbone interact. energy: -0.249 local terms energy: -226.990811 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -52.061 flat angles C4'-P-C4' energy: -54.420 flat angles P-C4'-P energy: -39.953 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -362.926328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.926328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.926328 (E_RNA) where: Base-Base interactions energy: -192.238 where: short stacking energy: -102.003 Base-Backbone interact. energy: 0.766 local terms energy: -171.454830 where: bonds (distance) C4'-P energy: -50.731 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -8.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1043.710624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.710624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.710624 (E_RNA) where: Base-Base interactions energy: -759.171 where: short stacking energy: -293.212 Base-Backbone interact. energy: -1.144 local terms energy: -283.394908 where: bonds (distance) C4'-P energy: -54.156 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -62.004 flat angles P-C4'-P energy: -41.293 tors. eta vs tors. theta energy: -72.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.964286 Total energy: -855.057747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.057747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.057747 (E_RNA) where: Base-Base interactions energy: -598.263 where: short stacking energy: -261.992 Base-Backbone interact. energy: -1.099 local terms energy: -255.696159 where: bonds (distance) C4'-P energy: -65.352 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -34.939 tors. eta vs tors. theta energy: -61.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.028571 Total energy: -811.223304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.223304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.223304 (E_RNA) where: Base-Base interactions energy: -575.837 where: short stacking energy: -268.228 Base-Backbone interact. energy: -1.177 local terms energy: -234.209399 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -39.015 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -39.387 tors. eta vs tors. theta energy: -66.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.092857 Total energy: -666.400863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.400863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.400863 (E_RNA) where: Base-Base interactions energy: -442.154 where: short stacking energy: -193.647 Base-Backbone interact. energy: -0.975 local terms energy: -223.271284 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -59.536 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -33.229 Dist. restrs. and SS energy: 0.000 (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: 197 Temperature: 1.157143 Total energy: -591.283017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.283017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.283017 (E_RNA) where: Base-Base interactions energy: -395.285 where: short stacking energy: -174.686 Base-Backbone interact. energy: 0.365 local terms energy: -196.362214 where: bonds (distance) C4'-P energy: -53.265 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -23.951 Dist. restrs. and SS energy: 0.000 (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: 197 Temperature: 1.221429 Total energy: -552.413887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.413887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.413887 (E_RNA) where: Base-Base interactions energy: -346.229 where: short stacking energy: -157.527 Base-Backbone interact. energy: -1.148 local terms energy: -205.037455 where: bonds (distance) C4'-P energy: -50.841 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -52.695 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -31.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.285714 Total energy: -481.620762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.620762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.620762 (E_RNA) where: Base-Base interactions energy: -275.470 where: short stacking energy: -132.631 Base-Backbone interact. energy: -0.088 local terms energy: -206.062753 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -56.820 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -35.213 tors. eta vs tors. theta energy: -26.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -356.007739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.007739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.007739 (E_RNA) where: Base-Base interactions energy: -195.595 where: short stacking energy: -111.403 Base-Backbone interact. energy: -0.263 local terms energy: -160.150104 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -39.507 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -4.113 Dist. restrs. and SS energy: 0.000 (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: 198 Temperature: 0.900000 Total energy: -1053.344016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.344016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.344016 (E_RNA) where: Base-Base interactions energy: -760.382 where: short stacking energy: -294.214 Base-Backbone interact. energy: 0.572 local terms energy: -293.534432 where: bonds (distance) C4'-P energy: -55.777 bonds (distance) P-C4' energy: -60.467 flat angles C4'-P-C4' energy: -59.119 flat angles P-C4'-P energy: -45.046 tors. eta vs tors. theta energy: -73.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.964286 Total energy: -876.957159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.957159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.957159 (E_RNA) where: Base-Base interactions energy: -604.877 where: short stacking energy: -266.490 Base-Backbone interact. energy: -1.161 local terms energy: -270.918955 where: bonds (distance) C4'-P energy: -54.946 bonds (distance) P-C4' energy: -52.383 flat angles C4'-P-C4' energy: -61.816 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -66.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.028571 Total energy: -767.866835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.866835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.866835 (E_RNA) where: Base-Base interactions energy: -510.774 where: short stacking energy: -227.663 Base-Backbone interact. energy: -0.317 local terms energy: -256.776116 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -59.781 flat angles C4'-P-C4' energy: -62.489 flat angles P-C4'-P energy: -40.432 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.092857 Total energy: -641.013023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.013023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.013023 (E_RNA) where: Base-Base interactions energy: -428.737 where: short stacking energy: -186.378 Base-Backbone interact. energy: 0.601 local terms energy: -212.877006 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -57.139 flat angles P-C4'-P energy: -39.316 tors. eta vs tors. theta energy: -33.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.157143 Total energy: -566.235528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.235528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.235528 (E_RNA) where: Base-Base interactions energy: -348.935 where: short stacking energy: -174.815 Base-Backbone interact. energy: 2.804 local terms energy: -220.104504 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -54.645 flat angles C4'-P-C4' energy: -48.244 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.221429 Total energy: -567.225537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.225537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.225537 (E_RNA) where: Base-Base interactions energy: -349.233 where: short stacking energy: -161.810 Base-Backbone interact. energy: -0.505 local terms energy: -217.488178 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -51.262 flat angles C4'-P-C4' energy: -55.613 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -34.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.285714 Total energy: -486.536508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.536508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.536508 (E_RNA) where: Base-Base interactions energy: -304.078 where: short stacking energy: -146.741 Base-Backbone interact. energy: -0.972 local terms energy: -181.487230 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -19.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -325.990577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.990577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.990577 (E_RNA) where: Base-Base interactions energy: -158.971 where: short stacking energy: -77.934 Base-Backbone interact. energy: -0.521 local terms energy: -166.498366 where: bonds (distance) C4'-P energy: -46.458 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -1.942 Dist. restrs. and SS energy: 0.000 (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: 199 Temperature: 0.900000 Total energy: -1043.940422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.940422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.940422 (E_RNA) where: Base-Base interactions energy: -764.673 where: short stacking energy: -306.087 Base-Backbone interact. energy: -1.134 local terms energy: -278.132952 where: bonds (distance) C4'-P energy: -55.190 bonds (distance) P-C4' energy: -57.903 flat angles C4'-P-C4' energy: -55.560 flat angles P-C4'-P energy: -38.795 tors. eta vs tors. theta energy: -70.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.964286 Total energy: -870.918272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.918272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.918272 (E_RNA) where: Base-Base interactions energy: -599.699 where: short stacking energy: -267.409 Base-Backbone interact. energy: -1.212 local terms energy: -270.007900 where: bonds (distance) C4'-P energy: -54.205 bonds (distance) P-C4' energy: -51.166 flat angles C4'-P-C4' energy: -62.364 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: -67.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.028571 Total energy: -799.777554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.777554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.777554 (E_RNA) where: Base-Base interactions energy: -542.813 where: short stacking energy: -259.147 Base-Backbone interact. energy: -0.136 local terms energy: -256.828607 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -58.752 flat angles C4'-P-C4' energy: -59.045 flat angles P-C4'-P energy: -38.943 tors. eta vs tors. theta energy: -59.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.092857 Total energy: -619.943563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.943563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.943563 (E_RNA) where: Base-Base interactions energy: -397.578 where: short stacking energy: -195.701 Base-Backbone interact. energy: 0.953 local terms energy: -223.318460 where: bonds (distance) C4'-P energy: -49.057 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -52.358 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.157143 Total energy: -567.572386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.572386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.572386 (E_RNA) where: Base-Base interactions energy: -354.121 where: short stacking energy: -167.989 Base-Backbone interact. energy: 0.857 local terms energy: -214.308232 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -60.776 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -26.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.221429 Total energy: -554.907392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.907392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.907392 (E_RNA) where: Base-Base interactions energy: -351.120 where: short stacking energy: -149.765 Base-Backbone interact. energy: -0.811 local terms energy: -202.976414 where: bonds (distance) C4'-P energy: -51.948 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -50.257 flat angles P-C4'-P energy: -34.753 tors. eta vs tors. theta energy: -22.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.285714 Total energy: -527.773284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.773284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.773284 (E_RNA) where: Base-Base interactions energy: -325.385 where: short stacking energy: -157.767 Base-Backbone interact. energy: 4.428 local terms energy: -206.816229 where: bonds (distance) C4'-P energy: -38.973 bonds (distance) P-C4' energy: -54.255 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -323.612829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.612829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.612829 (E_RNA) where: Base-Base interactions energy: -143.512 where: short stacking energy: -82.306 Base-Backbone interact. energy: -2.708 local terms energy: -177.392905 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -57.795 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: 4.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1062.084682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.084682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.084682 (E_RNA) where: Base-Base interactions energy: -774.522 where: short stacking energy: -307.260 Base-Backbone interact. energy: -1.426 local terms energy: -286.136796 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -58.811 flat angles C4'-P-C4' energy: -65.268 flat angles P-C4'-P energy: -44.625 tors. eta vs tors. theta energy: -72.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.964286 Total energy: -879.362089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.362089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.362089 (E_RNA) where: Base-Base interactions energy: -621.092 where: short stacking energy: -279.608 Base-Backbone interact. energy: -2.037 local terms energy: -256.233247 where: bonds (distance) C4'-P energy: -57.218 bonds (distance) P-C4' energy: -52.067 flat angles C4'-P-C4' energy: -57.638 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -64.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.028571 Total energy: -802.312275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.312275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.312275 (E_RNA) where: Base-Base interactions energy: -562.963 where: short stacking energy: -276.224 Base-Backbone interact. energy: 2.355 local terms energy: -241.704376 where: bonds (distance) C4'-P energy: -43.014 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -64.014 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -56.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.092857 Total energy: -626.809531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.809531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.809531 (E_RNA) where: Base-Base interactions energy: -404.781 where: short stacking energy: -174.285 Base-Backbone interact. energy: -0.055 local terms energy: -221.972809 where: bonds (distance) C4'-P energy: -48.241 bonds (distance) P-C4' energy: -57.436 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -27.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.157143 Total energy: -626.223955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.223955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.223955 (E_RNA) where: Base-Base interactions energy: -376.189 where: short stacking energy: -194.211 Base-Backbone interact. energy: -0.385 local terms energy: -249.650070 where: bonds (distance) C4'-P energy: -53.053 bonds (distance) P-C4' energy: -61.025 flat angles C4'-P-C4' energy: -54.031 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.221429 Total energy: -538.837187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.837187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.837187 (E_RNA) where: Base-Base interactions energy: -345.767 where: short stacking energy: -161.963 Base-Backbone interact. energy: -1.601 local terms energy: -191.468912 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -53.138 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -17.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.285714 Total energy: -501.786486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.786486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.786486 (E_RNA) where: Base-Base interactions energy: -288.668 where: short stacking energy: -140.228 Base-Backbone interact. energy: -0.455 local terms energy: -212.663102 where: bonds (distance) C4'-P energy: -50.597 bonds (distance) P-C4' energy: -52.084 flat angles C4'-P-C4' energy: -43.983 flat angles P-C4'-P energy: -39.421 tors. eta vs tors. theta energy: -26.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -325.420791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.420791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.420791 (E_RNA) where: Base-Base interactions energy: -180.262 where: short stacking energy: -98.013 Base-Backbone interact. energy: 4.226 local terms energy: -149.384260 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -1.873 Dist. restrs. and SS energy: 0.000 (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: 201 Temperature: 0.900000 Total energy: -1051.423046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.423046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.423046 (E_RNA) where: Base-Base interactions energy: -756.528 where: short stacking energy: -297.177 Base-Backbone interact. energy: -1.852 local terms energy: -293.042762 where: bonds (distance) C4'-P energy: -50.444 bonds (distance) P-C4' energy: -62.650 flat angles C4'-P-C4' energy: -61.888 flat angles P-C4'-P energy: -43.785 tors. eta vs tors. theta energy: -74.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.964286 Total energy: -856.008569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.008569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.008569 (E_RNA) where: Base-Base interactions energy: -607.049 where: short stacking energy: -274.290 Base-Backbone interact. energy: 0.868 local terms energy: -249.827369 where: bonds (distance) C4'-P energy: -49.678 bonds (distance) P-C4' energy: -55.350 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -59.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.028571 Total energy: -781.740653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.740653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.740653 (E_RNA) where: Base-Base interactions energy: -540.696 where: short stacking energy: -251.681 Base-Backbone interact. energy: -0.490 local terms energy: -240.555097 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -54.220 flat angles C4'-P-C4' energy: -52.533 flat angles P-C4'-P energy: -36.946 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.092857 Total energy: -637.181263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.181263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.181263 (E_RNA) where: Base-Base interactions energy: -433.780 where: short stacking energy: -208.464 Base-Backbone interact. energy: -0.845 local terms energy: -202.556778 where: bonds (distance) C4'-P energy: -41.564 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -50.663 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.157143 Total energy: -627.180531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.180531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.180531 (E_RNA) where: Base-Base interactions energy: -403.101 where: short stacking energy: -203.252 Base-Backbone interact. energy: -1.734 local terms energy: -222.345010 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -53.102 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -44.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.221429 Total energy: -561.864980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.864980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.864980 (E_RNA) where: Base-Base interactions energy: -357.386 where: short stacking energy: -171.734 Base-Backbone interact. energy: 4.613 local terms energy: -209.091800 where: bonds (distance) C4'-P energy: -52.761 bonds (distance) P-C4' energy: -52.417 flat angles C4'-P-C4' energy: -48.800 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -21.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.285714 Total energy: -463.770021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.770021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.770021 (E_RNA) where: Base-Base interactions energy: -305.252 where: short stacking energy: -137.915 Base-Backbone interact. energy: 4.520 local terms energy: -163.038093 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -54.330 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -17.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -291.620446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.620446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.620446 (E_RNA) where: Base-Base interactions energy: -117.832 where: short stacking energy: -67.192 Base-Backbone interact. energy: -0.715 local terms energy: -173.073280 where: bonds (distance) C4'-P energy: -52.060 bonds (distance) P-C4' energy: -51.291 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: 10.527 Dist. restrs. and SS energy: 0.000 (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: 202 Temperature: 0.900000 Total energy: -1043.428374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.428374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.428374 (E_RNA) where: Base-Base interactions energy: -761.184 where: short stacking energy: -294.889 Base-Backbone interact. energy: -0.969 local terms energy: -281.275204 where: bonds (distance) C4'-P energy: -51.777 bonds (distance) P-C4' energy: -52.131 flat angles C4'-P-C4' energy: -64.530 flat angles P-C4'-P energy: -39.470 tors. eta vs tors. theta energy: -73.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.964286 Total energy: -869.773520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.773520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.773520 (E_RNA) where: Base-Base interactions energy: -609.626 where: short stacking energy: -266.578 Base-Backbone interact. energy: 0.675 local terms energy: -260.822510 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -56.863 flat angles C4'-P-C4' energy: -53.346 flat angles P-C4'-P energy: -46.254 tors. eta vs tors. theta energy: -60.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.028571 Total energy: -779.140049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.140049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.140049 (E_RNA) where: Base-Base interactions energy: -533.956 where: short stacking energy: -242.984 Base-Backbone interact. energy: -0.592 local terms energy: -244.591616 where: bonds (distance) C4'-P energy: -51.291 bonds (distance) P-C4' energy: -50.864 flat angles C4'-P-C4' energy: -56.502 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -53.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.092857 Total energy: -662.226999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.226999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.226999 (E_RNA) where: Base-Base interactions energy: -426.875 where: short stacking energy: -193.860 Base-Backbone interact. energy: -1.223 local terms energy: -234.128927 where: bonds (distance) C4'-P energy: -53.956 bonds (distance) P-C4' energy: -56.918 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.157143 Total energy: -635.869295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.869295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.869295 (E_RNA) where: Base-Base interactions energy: -392.074 where: short stacking energy: -211.187 Base-Backbone interact. energy: -0.870 local terms energy: -242.925292 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -54.436 flat angles C4'-P-C4' energy: -56.395 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.221429 Total energy: -503.634454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.634454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.634454 (E_RNA) where: Base-Base interactions energy: -313.405 where: short stacking energy: -143.715 Base-Backbone interact. energy: 3.528 local terms energy: -193.756874 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -50.786 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -23.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.285714 Total energy: -482.365648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.365648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.365648 (E_RNA) where: Base-Base interactions energy: -301.848 where: short stacking energy: -149.990 Base-Backbone interact. energy: 0.028 local terms energy: -180.545678 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -23.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -294.717274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.717274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.717274 (E_RNA) where: Base-Base interactions energy: -158.344 where: short stacking energy: -79.127 Base-Backbone interact. energy: 0.655 local terms energy: -137.027817 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -53.050 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: 8.774 Dist. restrs. and SS energy: 0.000 (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: 203 Temperature: 0.900000 Total energy: -1050.957951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.957951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.957951 (E_RNA) where: Base-Base interactions energy: -768.049 where: short stacking energy: -283.237 Base-Backbone interact. energy: -1.378 local terms energy: -281.531381 where: bonds (distance) C4'-P energy: -57.963 bonds (distance) P-C4' energy: -52.116 flat angles C4'-P-C4' energy: -61.405 flat angles P-C4'-P energy: -42.246 tors. eta vs tors. theta energy: -67.801 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: 1 ===================================== Write number: 203 Temperature: 0.964286 Total energy: -883.707931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.707931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.707931 (E_RNA) where: Base-Base interactions energy: -610.290 where: short stacking energy: -264.950 Base-Backbone interact. energy: 2.530 local terms energy: -275.948316 where: bonds (distance) C4'-P energy: -57.325 bonds (distance) P-C4' energy: -67.198 flat angles C4'-P-C4' energy: -56.114 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -64.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.028571 Total energy: -778.542190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.542190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.542190 (E_RNA) where: Base-Base interactions energy: -537.057 where: short stacking energy: -263.374 Base-Backbone interact. energy: -0.055 local terms energy: -241.429632 where: bonds (distance) C4'-P energy: -50.167 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -52.486 flat angles P-C4'-P energy: -34.172 tors. eta vs tors. theta energy: -60.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.092857 Total energy: -666.663175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.663175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.663175 (E_RNA) where: Base-Base interactions energy: -432.497 where: short stacking energy: -204.867 Base-Backbone interact. energy: -0.608 local terms energy: -233.558034 where: bonds (distance) C4'-P energy: -59.193 bonds (distance) P-C4' energy: -57.897 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -42.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.157143 Total energy: -615.233417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.233417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.233417 (E_RNA) where: Base-Base interactions energy: -379.344 where: short stacking energy: -200.902 Base-Backbone interact. energy: -1.024 local terms energy: -234.866140 where: bonds (distance) C4'-P energy: -54.622 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -52.986 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.221429 Total energy: -529.933272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.933272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.933272 (E_RNA) where: Base-Base interactions energy: -344.958 where: short stacking energy: -151.388 Base-Backbone interact. energy: -1.129 local terms energy: -183.845777 where: bonds (distance) C4'-P energy: -46.571 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -19.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.285714 Total energy: -478.025128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.025128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.025128 (E_RNA) where: Base-Base interactions energy: -284.493 where: short stacking energy: -132.009 Base-Backbone interact. energy: 0.314 local terms energy: -193.845980 where: bonds (distance) C4'-P energy: -52.464 bonds (distance) P-C4' energy: -52.235 flat angles C4'-P-C4' energy: -51.145 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -19.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -298.944808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.944808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.944808 (E_RNA) where: Base-Base interactions energy: -150.063 where: short stacking energy: -97.044 Base-Backbone interact. energy: -1.279 local terms energy: -147.603545 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -49.839 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -3.393 Dist. restrs. and SS energy: 0.000 (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: 204 Temperature: 0.900000 Total energy: -1053.275014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.275014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.275014 (E_RNA) where: Base-Base interactions energy: -775.991 where: short stacking energy: -283.342 Base-Backbone interact. energy: -2.231 local terms energy: -275.052980 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -57.675 flat angles C4'-P-C4' energy: -61.894 flat angles P-C4'-P energy: -43.690 tors. eta vs tors. theta energy: -67.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.964286 Total energy: -890.732646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.732646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.732646 (E_RNA) where: Base-Base interactions energy: -619.212 where: short stacking energy: -264.947 Base-Backbone interact. energy: 0.558 local terms energy: -272.078862 where: bonds (distance) C4'-P energy: -51.522 bonds (distance) P-C4' energy: -62.581 flat angles C4'-P-C4' energy: -58.929 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -68.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.028571 Total energy: -817.292451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.292451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.292451 (E_RNA) where: Base-Base interactions energy: -545.463 where: short stacking energy: -261.480 Base-Backbone interact. energy: -0.778 local terms energy: -271.051650 where: bonds (distance) C4'-P energy: -49.426 bonds (distance) P-C4' energy: -56.692 flat angles C4'-P-C4' energy: -61.498 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -69.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.092857 Total energy: -652.428291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.428291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.428291 (E_RNA) where: Base-Base interactions energy: -421.437 where: short stacking energy: -201.452 Base-Backbone interact. energy: -0.804 local terms energy: -230.187168 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -62.095 flat angles C4'-P-C4' energy: -57.302 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.157143 Total energy: -607.528274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.528274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.528274 (E_RNA) where: Base-Base interactions energy: -389.192 where: short stacking energy: -195.920 Base-Backbone interact. energy: 0.513 local terms energy: -218.849621 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -55.575 flat angles C4'-P-C4' energy: -62.024 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.221429 Total energy: -587.234703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.234703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.234703 (E_RNA) where: Base-Base interactions energy: -379.431 where: short stacking energy: -173.745 Base-Backbone interact. energy: -0.954 local terms energy: -206.849397 where: bonds (distance) C4'-P energy: -52.915 bonds (distance) P-C4' energy: -56.879 flat angles C4'-P-C4' energy: -47.825 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -26.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.285714 Total energy: -455.152156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.152156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.152156 (E_RNA) where: Base-Base interactions energy: -279.791 where: short stacking energy: -128.870 Base-Backbone interact. energy: -0.850 local terms energy: -174.511298 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -54.369 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -13.452 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: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -289.542213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.542213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.542213 (E_RNA) where: Base-Base interactions energy: -135.468 where: short stacking energy: -75.034 Base-Backbone interact. energy: -1.066 local terms energy: -153.008911 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: 7.435 Dist. restrs. and SS energy: 0.000 (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: 205 Temperature: 0.900000 Total energy: -1043.135142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.135142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.135142 (E_RNA) where: Base-Base interactions energy: -766.193 where: short stacking energy: -292.853 Base-Backbone interact. energy: -0.325 local terms energy: -276.616730 where: bonds (distance) C4'-P energy: -54.103 bonds (distance) P-C4' energy: -56.541 flat angles C4'-P-C4' energy: -57.456 flat angles P-C4'-P energy: -38.029 tors. eta vs tors. theta energy: -70.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.964286 Total energy: -897.198675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.198675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.198675 (E_RNA) where: Base-Base interactions energy: -621.694 where: short stacking energy: -273.033 Base-Backbone interact. energy: 1.151 local terms energy: -276.655313 where: bonds (distance) C4'-P energy: -63.045 bonds (distance) P-C4' energy: -56.699 flat angles C4'-P-C4' energy: -57.448 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -64.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.028571 Total energy: -808.615148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.615148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.615148 (E_RNA) where: Base-Base interactions energy: -544.996 where: short stacking energy: -254.548 Base-Backbone interact. energy: -0.385 local terms energy: -263.234050 where: bonds (distance) C4'-P energy: -49.945 bonds (distance) P-C4' energy: -56.981 flat angles C4'-P-C4' energy: -55.540 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -63.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.092857 Total energy: -641.205406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.205406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.205406 (E_RNA) where: Base-Base interactions energy: -418.674 where: short stacking energy: -196.708 Base-Backbone interact. energy: -3.015 local terms energy: -219.515939 where: bonds (distance) C4'-P energy: -46.214 bonds (distance) P-C4' energy: -48.542 flat angles C4'-P-C4' energy: -48.477 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -43.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.157143 Total energy: -655.172755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.172755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.172755 (E_RNA) where: Base-Base interactions energy: -392.831 where: short stacking energy: -206.412 Base-Backbone interact. energy: 1.334 local terms energy: -263.675625 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -62.896 flat angles C4'-P-C4' energy: -60.522 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -59.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.221429 Total energy: -569.490429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.490429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.490429 (E_RNA) where: Base-Base interactions energy: -376.595 where: short stacking energy: -145.662 Base-Backbone interact. energy: -0.695 local terms energy: -192.200257 where: bonds (distance) C4'-P energy: -47.167 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -18.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.285714 Total energy: -519.264912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.264912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.264912 (E_RNA) where: Base-Base interactions energy: -325.761 where: short stacking energy: -164.763 Base-Backbone interact. energy: -0.300 local terms energy: -193.203755 where: bonds (distance) C4'-P energy: -51.692 bonds (distance) P-C4' energy: -53.422 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -29.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -263.827113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.827113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.827113 (E_RNA) where: Base-Base interactions energy: -123.297 where: short stacking energy: -75.997 Base-Backbone interact. energy: -2.871 local terms energy: -137.659361 where: bonds (distance) C4'-P energy: -52.779 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: 14.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1050.341675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.341675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.341675 (E_RNA) where: Base-Base interactions energy: -762.112 where: short stacking energy: -296.575 Base-Backbone interact. energy: -1.757 local terms energy: -286.473309 where: bonds (distance) C4'-P energy: -56.717 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -65.924 flat angles P-C4'-P energy: -42.495 tors. eta vs tors. theta energy: -73.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.964286 Total energy: -891.820158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.820158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.820158 (E_RNA) where: Base-Base interactions energy: -625.018 where: short stacking energy: -278.945 Base-Backbone interact. energy: -1.201 local terms energy: -265.601119 where: bonds (distance) C4'-P energy: -52.811 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -52.248 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -74.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.028571 Total energy: -808.342277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.342277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.342277 (E_RNA) where: Base-Base interactions energy: -549.943 where: short stacking energy: -261.477 Base-Backbone interact. energy: -1.180 local terms energy: -257.219337 where: bonds (distance) C4'-P energy: -58.267 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -62.552 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -61.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.092857 Total energy: -637.055570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.055570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.055570 (E_RNA) where: Base-Base interactions energy: -400.008 where: short stacking energy: -174.690 Base-Backbone interact. energy: -1.349 local terms energy: -235.699212 where: bonds (distance) C4'-P energy: -53.221 bonds (distance) P-C4' energy: -66.899 flat angles C4'-P-C4' energy: -51.707 flat angles P-C4'-P energy: -33.361 tors. eta vs tors. theta energy: -30.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.157143 Total energy: -620.849760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.849760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.849760 (E_RNA) where: Base-Base interactions energy: -375.269 where: short stacking energy: -188.206 Base-Backbone interact. energy: 1.696 local terms energy: -247.276354 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -61.043 flat angles C4'-P-C4' energy: -55.781 flat angles P-C4'-P energy: -38.875 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.221429 Total energy: -587.842446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.842446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.842446 (E_RNA) where: Base-Base interactions energy: -368.805 where: short stacking energy: -169.455 Base-Backbone interact. energy: -0.183 local terms energy: -218.854093 where: bonds (distance) C4'-P energy: -52.924 bonds (distance) P-C4' energy: -53.551 flat angles C4'-P-C4' energy: -54.782 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -27.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.285714 Total energy: -496.418664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.418664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.418664 (E_RNA) where: Base-Base interactions energy: -303.850 where: short stacking energy: -171.121 Base-Backbone interact. energy: -0.966 local terms energy: -191.602977 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -58.227 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -26.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -274.523808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.523808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.523808 (E_RNA) where: Base-Base interactions energy: -126.088 where: short stacking energy: -77.623 Base-Backbone interact. energy: 0.553 local terms energy: -148.988387 where: bonds (distance) C4'-P energy: -54.266 bonds (distance) P-C4' energy: -48.828 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: 9.259 Dist. restrs. and SS energy: 0.000 (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: 207 Temperature: 0.900000 Total energy: -1061.832482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.832482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.832482 (E_RNA) where: Base-Base interactions energy: -781.069 where: short stacking energy: -305.019 Base-Backbone interact. energy: -2.358 local terms energy: -278.405165 where: bonds (distance) C4'-P energy: -53.105 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -58.614 flat angles P-C4'-P energy: -42.510 tors. eta vs tors. theta energy: -73.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.964286 Total energy: -905.856393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.856393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.856393 (E_RNA) where: Base-Base interactions energy: -641.469 where: short stacking energy: -288.867 Base-Backbone interact. energy: -0.235 local terms energy: -264.152230 where: bonds (distance) C4'-P energy: -50.923 bonds (distance) P-C4' energy: -56.089 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -73.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.028571 Total energy: -806.554487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.554487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.554487 (E_RNA) where: Base-Base interactions energy: -548.663 where: short stacking energy: -245.528 Base-Backbone interact. energy: -1.196 local terms energy: -256.695911 where: bonds (distance) C4'-P energy: -54.449 bonds (distance) P-C4' energy: -48.539 flat angles C4'-P-C4' energy: -53.311 flat angles P-C4'-P energy: -40.774 tors. eta vs tors. theta energy: -59.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.092857 Total energy: -663.854506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.854506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.854506 (E_RNA) where: Base-Base interactions energy: -433.691 where: short stacking energy: -189.151 Base-Backbone interact. energy: -1.427 local terms energy: -228.736690 where: bonds (distance) C4'-P energy: -56.922 bonds (distance) P-C4' energy: -51.030 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -37.957 tors. eta vs tors. theta energy: -35.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.157143 Total energy: -617.759901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.759901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.759901 (E_RNA) where: Base-Base interactions energy: -406.004 where: short stacking energy: -204.643 Base-Backbone interact. energy: -0.552 local terms energy: -211.203440 where: bonds (distance) C4'-P energy: -54.185 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -55.076 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -42.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.221429 Total energy: -576.162441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.162441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.162441 (E_RNA) where: Base-Base interactions energy: -384.165 where: short stacking energy: -151.724 Base-Backbone interact. energy: -1.220 local terms energy: -190.777544 where: bonds (distance) C4'-P energy: -50.771 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -21.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.285714 Total energy: -479.577787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.577787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.577787 (E_RNA) where: Base-Base interactions energy: -284.562 where: short stacking energy: -143.569 Base-Backbone interact. energy: -0.013 local terms energy: -195.003006 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -51.074 flat angles C4'-P-C4' energy: -52.392 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -10.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -271.457315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.457315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.457315 (E_RNA) where: Base-Base interactions energy: -110.069 where: short stacking energy: -77.078 Base-Backbone interact. energy: -1.815 local terms energy: -159.573289 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -4.534 Dist. restrs. and SS energy: 0.000 (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: 208 Temperature: 0.900000 Total energy: -1057.303771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.303771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.303771 (E_RNA) where: Base-Base interactions energy: -762.831 where: short stacking energy: -290.893 Base-Backbone interact. energy: -1.469 local terms energy: -293.003829 where: bonds (distance) C4'-P energy: -54.536 bonds (distance) P-C4' energy: -62.765 flat angles C4'-P-C4' energy: -57.303 flat angles P-C4'-P energy: -45.002 tors. eta vs tors. theta energy: -73.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.964286 Total energy: -892.690115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.690115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.690115 (E_RNA) where: Base-Base interactions energy: -624.647 where: short stacking energy: -274.764 Base-Backbone interact. energy: 0.689 local terms energy: -268.732256 where: bonds (distance) C4'-P energy: -52.042 bonds (distance) P-C4' energy: -57.665 flat angles C4'-P-C4' energy: -53.306 flat angles P-C4'-P energy: -40.959 tors. eta vs tors. theta energy: -64.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.028571 Total energy: -814.628967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.628967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.628967 (E_RNA) where: Base-Base interactions energy: -561.060 where: short stacking energy: -259.727 Base-Backbone interact. energy: -0.353 local terms energy: -253.216073 where: bonds (distance) C4'-P energy: -52.880 bonds (distance) P-C4' energy: -56.160 flat angles C4'-P-C4' energy: -52.885 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -59.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.092857 Total energy: -628.768485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.768485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.768485 (E_RNA) where: Base-Base interactions energy: -418.851 where: short stacking energy: -179.353 Base-Backbone interact. energy: 0.782 local terms energy: -210.699329 where: bonds (distance) C4'-P energy: -49.152 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -48.049 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -34.834 Dist. restrs. and SS energy: 0.000 (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: 208 Temperature: 1.157143 Total energy: -595.199497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.199497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.199497 (E_RNA) where: Base-Base interactions energy: -394.052 where: short stacking energy: -186.132 Base-Backbone interact. energy: 0.106 local terms energy: -201.252931 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -27.231 Dist. restrs. and SS energy: 0.000 (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: 208 Temperature: 1.221429 Total energy: -606.787415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.787415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.787415 (E_RNA) where: Base-Base interactions energy: -388.539 where: short stacking energy: -190.702 Base-Backbone interact. energy: 0.459 local terms energy: -218.708071 where: bonds (distance) C4'-P energy: -45.402 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -49.805 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.285714 Total energy: -495.465022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.465022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.465022 (E_RNA) where: Base-Base interactions energy: -312.433 where: short stacking energy: -143.371 Base-Backbone interact. energy: -0.837 local terms energy: -182.194903 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -48.506 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -15.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -290.512153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.512153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.512153 (E_RNA) where: Base-Base interactions energy: -116.990 where: short stacking energy: -72.449 Base-Backbone interact. energy: -2.464 local terms energy: -171.058355 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -60.867 flat angles C4'-P-C4' energy: -37.237 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -2.882 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: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1065.814728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.814728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.814728 (E_RNA) where: Base-Base interactions energy: -768.758 where: short stacking energy: -287.863 Base-Backbone interact. energy: -1.779 local terms energy: -295.277899 where: bonds (distance) C4'-P energy: -53.073 bonds (distance) P-C4' energy: -61.765 flat angles C4'-P-C4' energy: -62.703 flat angles P-C4'-P energy: -44.114 tors. eta vs tors. theta energy: -73.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.964286 Total energy: -896.486247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.486247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.486247 (E_RNA) where: Base-Base interactions energy: -617.897 where: short stacking energy: -280.721 Base-Backbone interact. energy: -0.900 local terms energy: -277.688822 where: bonds (distance) C4'-P energy: -57.986 bonds (distance) P-C4' energy: -53.021 flat angles C4'-P-C4' energy: -58.330 flat angles P-C4'-P energy: -41.486 tors. eta vs tors. theta energy: -66.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.028571 Total energy: -822.679845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.679845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.679845 (E_RNA) where: Base-Base interactions energy: -551.035 where: short stacking energy: -263.213 Base-Backbone interact. energy: -0.553 local terms energy: -271.091036 where: bonds (distance) C4'-P energy: -51.008 bonds (distance) P-C4' energy: -61.171 flat angles C4'-P-C4' energy: -63.870 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -63.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.092857 Total energy: -632.223592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.223592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.223592 (E_RNA) where: Base-Base interactions energy: -400.929 where: short stacking energy: -173.748 Base-Backbone interact. energy: -1.285 local terms energy: -230.009164 where: bonds (distance) C4'-P energy: -49.563 bonds (distance) P-C4' energy: -65.524 flat angles C4'-P-C4' energy: -52.762 flat angles P-C4'-P energy: -36.541 tors. eta vs tors. theta energy: -25.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.157143 Total energy: -601.065665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.065665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.065665 (E_RNA) where: Base-Base interactions energy: -389.297 where: short stacking energy: -169.417 Base-Backbone interact. energy: -1.774 local terms energy: -209.994131 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -52.484 flat angles C4'-P-C4' energy: -52.111 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -27.051 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: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.221429 Total energy: -584.363922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.363922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.363922 (E_RNA) where: Base-Base interactions energy: -358.252 where: short stacking energy: -170.421 Base-Backbone interact. energy: -0.568 local terms energy: -225.543577 where: bonds (distance) C4'-P energy: -54.288 bonds (distance) P-C4' energy: -56.091 flat angles C4'-P-C4' energy: -50.337 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -32.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.285714 Total energy: -517.026101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.026101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.026101 (E_RNA) where: Base-Base interactions energy: -313.121 where: short stacking energy: -146.331 Base-Backbone interact. energy: -0.579 local terms energy: -203.325740 where: bonds (distance) C4'-P energy: -52.903 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -17.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -274.856222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.856222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.856222 (E_RNA) where: Base-Base interactions energy: -123.118 where: short stacking energy: -78.016 Base-Backbone interact. energy: -1.112 local terms energy: -150.627060 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -34.506 flat angles C4'-P-C4' energy: -47.587 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: 7.916 Dist. restrs. and SS energy: 0.000 (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: 210 Temperature: 0.900000 Total energy: -1047.973621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.973621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.973621 (E_RNA) where: Base-Base interactions energy: -762.583 where: short stacking energy: -298.585 Base-Backbone interact. energy: -0.310 local terms energy: -285.081341 where: bonds (distance) C4'-P energy: -47.104 bonds (distance) P-C4' energy: -58.055 flat angles C4'-P-C4' energy: -62.129 flat angles P-C4'-P energy: -43.429 tors. eta vs tors. theta energy: -74.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.964286 Total energy: -892.054726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.054726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.054726 (E_RNA) where: Base-Base interactions energy: -620.048 where: short stacking energy: -260.670 Base-Backbone interact. energy: -1.986 local terms energy: -270.020447 where: bonds (distance) C4'-P energy: -58.176 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -62.768 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -65.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.028571 Total energy: -805.608251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.608251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.608251 (E_RNA) where: Base-Base interactions energy: -530.012 where: short stacking energy: -261.608 Base-Backbone interact. energy: -0.093 local terms energy: -275.503264 where: bonds (distance) C4'-P energy: -53.779 bonds (distance) P-C4' energy: -52.978 flat angles C4'-P-C4' energy: -57.141 flat angles P-C4'-P energy: -43.154 tors. eta vs tors. theta energy: -68.452 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: 5 ===================================== Write number: 210 Temperature: 1.092857 Total energy: -585.833642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.833642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.833642 (E_RNA) where: Base-Base interactions energy: -361.330 where: short stacking energy: -157.673 Base-Backbone interact. energy: -0.887 local terms energy: -223.617254 where: bonds (distance) C4'-P energy: -54.325 bonds (distance) P-C4' energy: -64.092 flat angles C4'-P-C4' energy: -44.360 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -25.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.157143 Total energy: -606.525974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.525974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.525974 (E_RNA) where: Base-Base interactions energy: -374.800 where: short stacking energy: -185.258 Base-Backbone interact. energy: -1.451 local terms energy: -230.275632 where: bonds (distance) C4'-P energy: -54.712 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -52.152 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.221429 Total energy: -614.231203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.231203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.231203 (E_RNA) where: Base-Base interactions energy: -406.564 where: short stacking energy: -165.652 Base-Backbone interact. energy: 0.566 local terms energy: -208.233456 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -47.979 flat angles C4'-P-C4' energy: -55.184 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: -27.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.285714 Total energy: -490.828687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.828687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.828687 (E_RNA) where: Base-Base interactions energy: -311.260 where: short stacking energy: -154.446 Base-Backbone interact. energy: 0.363 local terms energy: -179.931206 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -47.173 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -20.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -311.089372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.089372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.089372 (E_RNA) where: Base-Base interactions energy: -132.152 where: short stacking energy: -78.352 Base-Backbone interact. energy: -0.289 local terms energy: -178.648663 where: bonds (distance) C4'-P energy: -58.521 bonds (distance) P-C4' energy: -55.685 flat angles C4'-P-C4' energy: -45.914 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: 15.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1049.283330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.283330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.283330 (E_RNA) where: Base-Base interactions energy: -761.992 where: short stacking energy: -307.085 Base-Backbone interact. energy: -1.301 local terms energy: -285.989528 where: bonds (distance) C4'-P energy: -53.239 bonds (distance) P-C4' energy: -50.466 flat angles C4'-P-C4' energy: -66.745 flat angles P-C4'-P energy: -40.254 tors. eta vs tors. theta energy: -75.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.964286 Total energy: -897.953353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.953353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.953353 (E_RNA) where: Base-Base interactions energy: -626.092 where: short stacking energy: -275.003 Base-Backbone interact. energy: -2.011 local terms energy: -269.850930 where: bonds (distance) C4'-P energy: -53.713 bonds (distance) P-C4' energy: -57.969 flat angles C4'-P-C4' energy: -55.249 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -69.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.028571 Total energy: -809.183696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.183696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.183696 (E_RNA) where: Base-Base interactions energy: -542.811 where: short stacking energy: -245.015 Base-Backbone interact. energy: -1.037 local terms energy: -265.335304 where: bonds (distance) C4'-P energy: -54.948 bonds (distance) P-C4' energy: -57.011 flat angles C4'-P-C4' energy: -51.778 flat angles P-C4'-P energy: -44.832 tors. eta vs tors. theta energy: -56.767 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 211 Temperature: 1.092857 Total energy: -622.180664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.180664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.180664 (E_RNA) where: Base-Base interactions energy: -391.880 where: short stacking energy: -199.307 Base-Backbone interact. energy: 0.641 local terms energy: -230.941893 where: bonds (distance) C4'-P energy: -54.838 bonds (distance) P-C4' energy: -55.924 flat angles C4'-P-C4' energy: -50.493 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.000 (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: 211 Temperature: 1.157143 Total energy: -602.325427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.325427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.325427 (E_RNA) where: Base-Base interactions energy: -388.407 where: short stacking energy: -175.437 Base-Backbone interact. energy: -0.458 local terms energy: -213.460799 where: bonds (distance) C4'-P energy: -57.324 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -28.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.221429 Total energy: -584.933958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.933958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.933958 (E_RNA) where: Base-Base interactions energy: -387.113 where: short stacking energy: -153.656 Base-Backbone interact. energy: -2.627 local terms energy: -195.193834 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -65.266 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -15.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.285714 Total energy: -449.344314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.344314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.344314 (E_RNA) where: Base-Base interactions energy: -269.466 where: short stacking energy: -124.374 Base-Backbone interact. energy: -0.872 local terms energy: -179.006669 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -53.741 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -7.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -281.335736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.335736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.335736 (E_RNA) where: Base-Base interactions energy: -140.509 where: short stacking energy: -89.417 Base-Backbone interact. energy: 3.828 local terms energy: -144.654578 where: bonds (distance) C4'-P energy: -50.847 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: 8.498 Dist. restrs. and SS energy: 0.000 (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: 212 Temperature: 0.900000 Total energy: -1050.362602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.362602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.362602 (E_RNA) where: Base-Base interactions energy: -766.029 where: short stacking energy: -306.707 Base-Backbone interact. energy: -0.431 local terms energy: -283.903036 where: bonds (distance) C4'-P energy: -54.981 bonds (distance) P-C4' energy: -51.989 flat angles C4'-P-C4' energy: -62.609 flat angles P-C4'-P energy: -40.504 tors. eta vs tors. theta energy: -73.820 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: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.964286 Total energy: -897.593939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.593939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.593939 (E_RNA) where: Base-Base interactions energy: -623.612 where: short stacking energy: -282.982 Base-Backbone interact. energy: -0.552 local terms energy: -273.429197 where: bonds (distance) C4'-P energy: -54.903 bonds (distance) P-C4' energy: -51.484 flat angles C4'-P-C4' energy: -58.697 flat angles P-C4'-P energy: -35.600 tors. eta vs tors. theta energy: -72.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.028571 Total energy: -789.474283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.474283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.474283 (E_RNA) where: Base-Base interactions energy: -534.334 where: short stacking energy: -248.213 Base-Backbone interact. energy: 1.581 local terms energy: -256.722219 where: bonds (distance) C4'-P energy: -58.685 bonds (distance) P-C4' energy: -59.179 flat angles C4'-P-C4' energy: -48.944 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -57.745 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 212 Temperature: 1.092857 Total energy: -620.421769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.421769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.421769 (E_RNA) where: Base-Base interactions energy: -384.832 where: short stacking energy: -202.829 Base-Backbone interact. energy: 2.679 local terms energy: -238.268028 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -64.645 flat angles C4'-P-C4' energy: -56.213 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.157143 Total energy: -583.482672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.482672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.482672 (E_RNA) where: Base-Base interactions energy: -365.234 where: short stacking energy: -168.392 Base-Backbone interact. energy: 1.328 local terms energy: -219.576150 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -58.905 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -28.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.221429 Total energy: -596.924320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.924320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.924320 (E_RNA) where: Base-Base interactions energy: -386.039 where: short stacking energy: -177.002 Base-Backbone interact. energy: 0.944 local terms energy: -211.829543 where: bonds (distance) C4'-P energy: -49.638 bonds (distance) P-C4' energy: -56.519 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -34.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.285714 Total energy: -462.931823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.931823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.931823 (E_RNA) where: Base-Base interactions energy: -285.261 where: short stacking energy: -135.353 Base-Backbone interact. energy: 0.101 local terms energy: -177.772310 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -57.598 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -14.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -319.691351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.691351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.691351 (E_RNA) where: Base-Base interactions energy: -162.737 where: short stacking energy: -99.609 Base-Backbone interact. energy: 0.640 local terms energy: -157.594426 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -0.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1049.889748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.889748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.889748 (E_RNA) where: Base-Base interactions energy: -753.917 where: short stacking energy: -297.988 Base-Backbone interact. energy: -1.209 local terms energy: -294.763528 where: bonds (distance) C4'-P energy: -59.661 bonds (distance) P-C4' energy: -54.876 flat angles C4'-P-C4' energy: -59.696 flat angles P-C4'-P energy: -46.844 tors. eta vs tors. theta energy: -73.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.964286 Total energy: -872.369962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.369962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.369962 (E_RNA) where: Base-Base interactions energy: -592.734 where: short stacking energy: -257.106 Base-Backbone interact. energy: -1.620 local terms energy: -278.015441 where: bonds (distance) C4'-P energy: -55.499 bonds (distance) P-C4' energy: -57.881 flat angles C4'-P-C4' energy: -60.094 flat angles P-C4'-P energy: -43.294 tors. eta vs tors. theta energy: -61.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.028571 Total energy: -775.920236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.920236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.920236 (E_RNA) where: Base-Base interactions energy: -528.142 where: short stacking energy: -253.818 Base-Backbone interact. energy: -0.766 local terms energy: -247.012010 where: bonds (distance) C4'-P energy: -52.751 bonds (distance) P-C4' energy: -53.626 flat angles C4'-P-C4' energy: -47.307 flat angles P-C4'-P energy: -37.814 tors. eta vs tors. theta energy: -55.514 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 213 Temperature: 1.092857 Total energy: -633.523350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.523350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.523350 (E_RNA) where: Base-Base interactions energy: -386.927 where: short stacking energy: -204.784 Base-Backbone interact. energy: -0.481 local terms energy: -246.115004 where: bonds (distance) C4'-P energy: -55.304 bonds (distance) P-C4' energy: -59.009 flat angles C4'-P-C4' energy: -57.908 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.157143 Total energy: -603.412112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.412112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.412112 (E_RNA) where: Base-Base interactions energy: -376.417 where: short stacking energy: -166.541 Base-Backbone interact. energy: -2.015 local terms energy: -224.979858 where: bonds (distance) C4'-P energy: -56.331 bonds (distance) P-C4' energy: -54.942 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -40.640 tors. eta vs tors. theta energy: -28.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.221429 Total energy: -550.476132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.476132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.476132 (E_RNA) where: Base-Base interactions energy: -347.699 where: short stacking energy: -152.186 Base-Backbone interact. energy: -0.842 local terms energy: -201.934505 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -55.425 flat angles C4'-P-C4' energy: -53.197 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -28.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.285714 Total energy: -466.776303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.776303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.776303 (E_RNA) where: Base-Base interactions energy: -258.837 where: short stacking energy: -121.409 Base-Backbone interact. energy: -1.976 local terms energy: -205.962975 where: bonds (distance) C4'-P energy: -61.195 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -49.122 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -21.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -287.952919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.952919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.952919 (E_RNA) where: Base-Base interactions energy: -133.052 where: short stacking energy: -67.944 Base-Backbone interact. energy: 3.006 local terms energy: -157.906782 where: bonds (distance) C4'-P energy: -53.150 bonds (distance) P-C4' energy: -52.471 flat angles C4'-P-C4' energy: -46.434 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: 10.704 Dist. restrs. and SS energy: 0.000 (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: 214 Temperature: 0.900000 Total energy: -1050.207694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.207694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.207694 (E_RNA) where: Base-Base interactions energy: -760.586 where: short stacking energy: -305.435 Base-Backbone interact. energy: -1.224 local terms energy: -288.397020 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -60.942 flat angles C4'-P-C4' energy: -62.242 flat angles P-C4'-P energy: -44.336 tors. eta vs tors. theta energy: -76.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.964286 Total energy: -900.568298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.568298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.568298 (E_RNA) where: Base-Base interactions energy: -641.981 where: short stacking energy: -280.110 Base-Backbone interact. energy: -0.910 local terms energy: -257.677075 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -58.005 flat angles C4'-P-C4' energy: -53.922 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -63.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.028571 Total energy: -798.735170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.735170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.735170 (E_RNA) where: Base-Base interactions energy: -538.996 where: short stacking energy: -271.274 Base-Backbone interact. energy: -0.130 local terms energy: -259.609202 where: bonds (distance) C4'-P energy: -47.601 bonds (distance) P-C4' energy: -53.476 flat angles C4'-P-C4' energy: -57.950 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -63.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.092857 Total energy: -666.145246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.145246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.145246 (E_RNA) where: Base-Base interactions energy: -425.383 where: short stacking energy: -224.908 Base-Backbone interact. energy: 0.594 local terms energy: -241.356443 where: bonds (distance) C4'-P energy: -48.105 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -61.509 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -55.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.157143 Total energy: -606.256641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.256641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.256641 (E_RNA) where: Base-Base interactions energy: -394.672 where: short stacking energy: -202.378 Base-Backbone interact. energy: -0.550 local terms energy: -211.035025 where: bonds (distance) C4'-P energy: -56.161 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -34.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.221429 Total energy: -542.379506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.379506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.379506 (E_RNA) where: Base-Base interactions energy: -348.679 where: short stacking energy: -144.985 Base-Backbone interact. energy: 1.765 local terms energy: -195.464647 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -58.093 flat angles C4'-P-C4' energy: -49.408 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -20.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.285714 Total energy: -515.386722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.386722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.386722 (E_RNA) where: Base-Base interactions energy: -315.321 where: short stacking energy: -144.997 Base-Backbone interact. energy: -0.603 local terms energy: -199.462623 where: bonds (distance) C4'-P energy: -61.619 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -37.329 tors. eta vs tors. theta energy: -18.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -298.029953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.029953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.029953 (E_RNA) where: Base-Base interactions energy: -147.694 where: short stacking energy: -87.394 Base-Backbone interact. energy: 0.544 local terms energy: -150.879480 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: 6.455 Dist. restrs. and SS energy: 0.000 (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: 215 Temperature: 0.900000 Total energy: -1044.667529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.667529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.667529 (E_RNA) where: Base-Base interactions energy: -746.582 where: short stacking energy: -297.557 Base-Backbone interact. energy: 1.361 local terms energy: -299.446848 where: bonds (distance) C4'-P energy: -64.357 bonds (distance) P-C4' energy: -55.507 flat angles C4'-P-C4' energy: -51.341 flat angles P-C4'-P energy: -46.436 tors. eta vs tors. theta energy: -81.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.964286 Total energy: -890.611586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.611586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.611586 (E_RNA) where: Base-Base interactions energy: -625.062 where: short stacking energy: -271.557 Base-Backbone interact. energy: -1.680 local terms energy: -263.868939 where: bonds (distance) C4'-P energy: -53.584 bonds (distance) P-C4' energy: -51.363 flat angles C4'-P-C4' energy: -60.554 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -66.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.028571 Total energy: -791.797295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.797295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.797295 (E_RNA) where: Base-Base interactions energy: -536.972 where: short stacking energy: -249.510 Base-Backbone interact. energy: -0.958 local terms energy: -253.867160 where: bonds (distance) C4'-P energy: -48.472 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -51.693 flat angles P-C4'-P energy: -43.645 tors. eta vs tors. theta energy: -59.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.092857 Total energy: -683.577004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.577004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.577004 (E_RNA) where: Base-Base interactions energy: -420.351 where: short stacking energy: -224.683 Base-Backbone interact. energy: -0.864 local terms energy: -262.362150 where: bonds (distance) C4'-P energy: -60.559 bonds (distance) P-C4' energy: -56.465 flat angles C4'-P-C4' energy: -50.821 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -56.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.157143 Total energy: -600.792360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.792360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.792360 (E_RNA) where: Base-Base interactions energy: -395.864 where: short stacking energy: -173.669 Base-Backbone interact. energy: -1.452 local terms energy: -203.476572 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -62.739 flat angles C4'-P-C4' energy: -43.125 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -24.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.221429 Total energy: -546.404641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.404641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.404641 (E_RNA) where: Base-Base interactions energy: -360.606 where: short stacking energy: -170.672 Base-Backbone interact. energy: -0.414 local terms energy: -185.383720 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -53.614 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -25.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.285714 Total energy: -504.396750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.396750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.396750 (E_RNA) where: Base-Base interactions energy: -322.804 where: short stacking energy: -163.288 Base-Backbone interact. energy: 1.113 local terms energy: -182.705616 where: bonds (distance) C4'-P energy: -50.903 bonds (distance) P-C4' energy: -51.259 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -18.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -273.298294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.298294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.298294 (E_RNA) where: Base-Base interactions energy: -126.359 where: short stacking energy: -76.733 Base-Backbone interact. energy: 1.767 local terms energy: -148.705803 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -51.713 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: 3.628 Dist. restrs. and SS energy: 0.000 (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: 216 Temperature: 0.900000 Total energy: -1048.343240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.343240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.343240 (E_RNA) where: Base-Base interactions energy: -745.101 where: short stacking energy: -298.315 Base-Backbone interact. energy: -1.582 local terms energy: -301.660182 where: bonds (distance) C4'-P energy: -52.353 bonds (distance) P-C4' energy: -61.635 flat angles C4'-P-C4' energy: -62.952 flat angles P-C4'-P energy: -45.950 tors. eta vs tors. theta energy: -78.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.964286 Total energy: -888.111577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.111577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.111577 (E_RNA) where: Base-Base interactions energy: -613.753 where: short stacking energy: -255.848 Base-Backbone interact. energy: 0.061 local terms energy: -274.419815 where: bonds (distance) C4'-P energy: -56.685 bonds (distance) P-C4' energy: -62.935 flat angles C4'-P-C4' energy: -58.953 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -60.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.028571 Total energy: -823.047146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.047146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.047146 (E_RNA) where: Base-Base interactions energy: -556.239 where: short stacking energy: -260.430 Base-Backbone interact. energy: -1.186 local terms energy: -265.622423 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -49.371 flat angles C4'-P-C4' energy: -61.187 flat angles P-C4'-P energy: -44.372 tors. eta vs tors. theta energy: -65.462 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 216 Temperature: 1.092857 Total energy: -671.499821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.499821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.499821 (E_RNA) where: Base-Base interactions energy: -413.256 where: short stacking energy: -221.812 Base-Backbone interact. energy: -0.758 local terms energy: -257.485180 where: bonds (distance) C4'-P energy: -50.211 bonds (distance) P-C4' energy: -58.156 flat angles C4'-P-C4' energy: -59.763 flat angles P-C4'-P energy: -39.943 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.157143 Total energy: -607.555200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.555200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.555200 (E_RNA) where: Base-Base interactions energy: -374.559 where: short stacking energy: -177.678 Base-Backbone interact. energy: -0.718 local terms energy: -232.278743 where: bonds (distance) C4'-P energy: -54.173 bonds (distance) P-C4' energy: -52.107 flat angles C4'-P-C4' energy: -54.102 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.221429 Total energy: -536.399063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.399063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.399063 (E_RNA) where: Base-Base interactions energy: -332.966 where: short stacking energy: -154.410 Base-Backbone interact. energy: -1.517 local terms energy: -201.916775 where: bonds (distance) C4'-P energy: -46.491 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -30.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.285714 Total energy: -486.126126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.126126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.126126 (E_RNA) where: Base-Base interactions energy: -300.014 where: short stacking energy: -149.142 Base-Backbone interact. energy: -1.422 local terms energy: -184.690054 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -50.121 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -13.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -298.378677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.378677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.378677 (E_RNA) where: Base-Base interactions energy: -136.486 where: short stacking energy: -79.590 Base-Backbone interact. energy: -0.687 local terms energy: -161.206355 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -53.039 flat angles C4'-P-C4' energy: -45.088 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -0.726 Dist. restrs. and SS energy: 0.000 (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: 217 Temperature: 0.900000 Total energy: -1065.775740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.775740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.775740 (E_RNA) where: Base-Base interactions energy: -765.802 where: short stacking energy: -301.307 Base-Backbone interact. energy: 2.188 local terms energy: -302.161653 where: bonds (distance) C4'-P energy: -56.794 bonds (distance) P-C4' energy: -65.183 flat angles C4'-P-C4' energy: -60.043 flat angles P-C4'-P energy: -43.610 tors. eta vs tors. theta energy: -76.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.964286 Total energy: -875.144752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.144752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.144752 (E_RNA) where: Base-Base interactions energy: -615.587 where: short stacking energy: -263.708 Base-Backbone interact. energy: 0.873 local terms energy: -260.430866 where: bonds (distance) C4'-P energy: -52.700 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -56.622 flat angles P-C4'-P energy: -41.311 tors. eta vs tors. theta energy: -60.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.028571 Total energy: -822.061877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.061877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.061877 (E_RNA) where: Base-Base interactions energy: -560.600 where: short stacking energy: -256.090 Base-Backbone interact. energy: -1.261 local terms energy: -260.200858 where: bonds (distance) C4'-P energy: -48.427 bonds (distance) P-C4' energy: -56.877 flat angles C4'-P-C4' energy: -56.841 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -61.855 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 217 Temperature: 1.092857 Total energy: -689.626568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.626568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.626568 (E_RNA) where: Base-Base interactions energy: -432.003 where: short stacking energy: -226.959 Base-Backbone interact. energy: -1.613 local terms energy: -256.010421 where: bonds (distance) C4'-P energy: -58.151 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -63.985 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -53.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.157143 Total energy: -616.272341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.272341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.272341 (E_RNA) where: Base-Base interactions energy: -394.625 where: short stacking energy: -169.286 Base-Backbone interact. energy: 2.292 local terms energy: -223.939129 where: bonds (distance) C4'-P energy: -46.008 bonds (distance) P-C4' energy: -58.020 flat angles C4'-P-C4' energy: -52.771 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -34.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.221429 Total energy: -559.669014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.669014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.669014 (E_RNA) where: Base-Base interactions energy: -354.206 where: short stacking energy: -175.986 Base-Backbone interact. energy: -0.435 local terms energy: -205.028453 where: bonds (distance) C4'-P energy: -46.053 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.285714 Total energy: -491.117656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.117656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.117656 (E_RNA) where: Base-Base interactions energy: -308.546 where: short stacking energy: -145.015 Base-Backbone interact. energy: 3.464 local terms energy: -186.035482 where: bonds (distance) C4'-P energy: -50.284 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -54.516 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -10.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -299.229231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.229231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.229231 (E_RNA) where: Base-Base interactions energy: -133.341 where: short stacking energy: -97.576 Base-Backbone interact. energy: 0.680 local terms energy: -166.568300 where: bonds (distance) C4'-P energy: -47.721 bonds (distance) P-C4' energy: -50.517 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: 3.219 Dist. restrs. and SS energy: 0.000 (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: 218 Temperature: 0.900000 Total energy: -1041.085696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.085696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.085696 (E_RNA) where: Base-Base interactions energy: -761.039 where: short stacking energy: -278.606 Base-Backbone interact. energy: 0.001 local terms energy: -280.046996 where: bonds (distance) C4'-P energy: -58.278 bonds (distance) P-C4' energy: -54.887 flat angles C4'-P-C4' energy: -62.506 flat angles P-C4'-P energy: -39.308 tors. eta vs tors. theta energy: -65.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.964286 Total energy: -881.393572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.393572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.393572 (E_RNA) where: Base-Base interactions energy: -630.872 where: short stacking energy: -261.443 Base-Backbone interact. energy: -0.876 local terms energy: -249.645366 where: bonds (distance) C4'-P energy: -54.235 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -56.326 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -56.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.028571 Total energy: -818.235179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.235179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.235179 (E_RNA) where: Base-Base interactions energy: -562.978 where: short stacking energy: -255.525 Base-Backbone interact. energy: -1.251 local terms energy: -254.006129 where: bonds (distance) C4'-P energy: -61.818 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -54.546 flat angles P-C4'-P energy: -43.283 tors. eta vs tors. theta energy: -53.975 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 218 Temperature: 1.092857 Total energy: -672.576906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.576906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.576906 (E_RNA) where: Base-Base interactions energy: -403.746 where: short stacking energy: -195.270 Base-Backbone interact. energy: 1.280 local terms energy: -270.111099 where: bonds (distance) C4'-P energy: -50.468 bonds (distance) P-C4' energy: -63.529 flat angles C4'-P-C4' energy: -58.503 flat angles P-C4'-P energy: -44.935 tors. eta vs tors. theta energy: -52.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.157143 Total energy: -597.404575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.404575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.404575 (E_RNA) where: Base-Base interactions energy: -379.303 where: short stacking energy: -193.305 Base-Backbone interact. energy: 1.005 local terms energy: -219.106350 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -52.954 flat angles C4'-P-C4' energy: -56.125 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -33.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.221429 Total energy: -550.327774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.327774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.327774 (E_RNA) where: Base-Base interactions energy: -340.697 where: short stacking energy: -171.324 Base-Backbone interact. energy: 0.652 local terms energy: -210.282662 where: bonds (distance) C4'-P energy: -57.647 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -27.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.285714 Total energy: -512.172944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.172944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.172944 (E_RNA) where: Base-Base interactions energy: -308.754 where: short stacking energy: -138.339 Base-Backbone interact. energy: -0.528 local terms energy: -202.891776 where: bonds (distance) C4'-P energy: -54.159 bonds (distance) P-C4' energy: -51.508 flat angles C4'-P-C4' energy: -51.680 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -16.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -329.760009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.760009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.760009 (E_RNA) where: Base-Base interactions energy: -142.244 where: short stacking energy: -94.486 Base-Backbone interact. energy: -0.928 local terms energy: -186.587459 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -58.982 flat angles C4'-P-C4' energy: -48.339 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -11.988 Dist. restrs. and SS energy: 0.000 (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: 219 Temperature: 0.900000 Total energy: -1053.965129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.965129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.965129 (E_RNA) where: Base-Base interactions energy: -761.185 where: short stacking energy: -306.637 Base-Backbone interact. energy: -1.159 local terms energy: -291.620667 where: bonds (distance) C4'-P energy: -59.986 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -64.352 flat angles P-C4'-P energy: -41.632 tors. eta vs tors. theta energy: -75.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.964286 Total energy: -893.059896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.059896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.059896 (E_RNA) where: Base-Base interactions energy: -625.946 where: short stacking energy: -275.148 Base-Backbone interact. energy: 1.750 local terms energy: -268.863953 where: bonds (distance) C4'-P energy: -54.349 bonds (distance) P-C4' energy: -55.557 flat angles C4'-P-C4' energy: -56.554 flat angles P-C4'-P energy: -38.962 tors. eta vs tors. theta energy: -63.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.028571 Total energy: -853.002871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.002871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.002871 (E_RNA) where: Base-Base interactions energy: -590.777 where: short stacking energy: -247.137 Base-Backbone interact. energy: 0.352 local terms energy: -262.578319 where: bonds (distance) C4'-P energy: -53.727 bonds (distance) P-C4' energy: -57.550 flat angles C4'-P-C4' energy: -54.505 flat angles P-C4'-P energy: -37.631 tors. eta vs tors. theta energy: -59.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.092857 Total energy: -660.433740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.433740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.433740 (E_RNA) where: Base-Base interactions energy: -395.564 where: short stacking energy: -194.654 Base-Backbone interact. energy: -1.021 local terms energy: -263.848457 where: bonds (distance) C4'-P energy: -55.878 bonds (distance) P-C4' energy: -56.941 flat angles C4'-P-C4' energy: -51.406 flat angles P-C4'-P energy: -43.677 tors. eta vs tors. theta energy: -55.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.157143 Total energy: -590.677324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.677324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.677324 (E_RNA) where: Base-Base interactions energy: -361.037 where: short stacking energy: -154.193 Base-Backbone interact. energy: -1.264 local terms energy: -228.376968 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -57.005 flat angles C4'-P-C4' energy: -56.865 flat angles P-C4'-P energy: -38.769 tors. eta vs tors. theta energy: -26.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.221429 Total energy: -544.500482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.500482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.500482 (E_RNA) where: Base-Base interactions energy: -367.796 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.432 local terms energy: -176.272134 where: bonds (distance) C4'-P energy: -53.062 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -21.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.285714 Total energy: -459.725938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.725938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.725938 (E_RNA) where: Base-Base interactions energy: -272.014 where: short stacking energy: -110.329 Base-Backbone interact. energy: -1.891 local terms energy: -185.821293 where: bonds (distance) C4'-P energy: -46.205 bonds (distance) P-C4' energy: -55.756 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -8.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -293.779993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.779993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.779993 (E_RNA) where: Base-Base interactions energy: -155.670 where: short stacking energy: -95.323 Base-Backbone interact. energy: 0.139 local terms energy: -138.249884 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -56.006 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: 2.886 Dist. restrs. and SS energy: 0.000 (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: 220 Temperature: 0.900000 Total energy: -1068.334230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.334230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.334230 (E_RNA) where: Base-Base interactions energy: -767.280 where: short stacking energy: -304.639 Base-Backbone interact. energy: -2.822 local terms energy: -298.232194 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -58.816 flat angles C4'-P-C4' energy: -62.813 flat angles P-C4'-P energy: -51.931 tors. eta vs tors. theta energy: -79.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.964286 Total energy: -894.092452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.092452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.092452 (E_RNA) where: Base-Base interactions energy: -626.713 where: short stacking energy: -274.145 Base-Backbone interact. energy: 0.119 local terms energy: -267.498462 where: bonds (distance) C4'-P energy: -60.710 bonds (distance) P-C4' energy: -53.163 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -39.818 tors. eta vs tors. theta energy: -62.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.028571 Total energy: -819.320609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.320609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.320609 (E_RNA) where: Base-Base interactions energy: -557.325 where: short stacking energy: -257.990 Base-Backbone interact. energy: -1.428 local terms energy: -260.567994 where: bonds (distance) C4'-P energy: -56.566 bonds (distance) P-C4' energy: -47.464 flat angles C4'-P-C4' energy: -57.777 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -65.815 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 220 Temperature: 1.092857 Total energy: -684.281081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.281081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.281081 (E_RNA) where: Base-Base interactions energy: -427.527 where: short stacking energy: -223.802 Base-Backbone interact. energy: -1.076 local terms energy: -255.678081 where: bonds (distance) C4'-P energy: -51.466 bonds (distance) P-C4' energy: -48.262 flat angles C4'-P-C4' energy: -61.565 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -60.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.157143 Total energy: -518.389536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.389536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.389536 (E_RNA) where: Base-Base interactions energy: -312.844 where: short stacking energy: -152.810 Base-Backbone interact. energy: 2.191 local terms energy: -207.736803 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -31.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.221429 Total energy: -545.208075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.208075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.208075 (E_RNA) where: Base-Base interactions energy: -344.790 where: short stacking energy: -152.046 Base-Backbone interact. energy: -0.952 local terms energy: -199.465339 where: bonds (distance) C4'-P energy: -48.653 bonds (distance) P-C4' energy: -50.834 flat angles C4'-P-C4' energy: -50.030 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -17.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.285714 Total energy: -483.585375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.585375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.585375 (E_RNA) where: Base-Base interactions energy: -304.878 where: short stacking energy: -146.370 Base-Backbone interact. energy: 6.396 local terms energy: -185.104040 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -52.667 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -21.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -287.776989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.776989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.776989 (E_RNA) where: Base-Base interactions energy: -140.628 where: short stacking energy: -61.002 Base-Backbone interact. energy: -1.101 local terms energy: -146.047912 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -54.492 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: 13.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1047.260125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.260125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.260125 (E_RNA) where: Base-Base interactions energy: -756.329 where: short stacking energy: -296.854 Base-Backbone interact. energy: 2.760 local terms energy: -293.691491 where: bonds (distance) C4'-P energy: -61.702 bonds (distance) P-C4' energy: -54.174 flat angles C4'-P-C4' energy: -63.534 flat angles P-C4'-P energy: -38.449 tors. eta vs tors. theta energy: -75.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.964286 Total energy: -909.772594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.772594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.772594 (E_RNA) where: Base-Base interactions energy: -642.033 where: short stacking energy: -288.731 Base-Backbone interact. energy: 0.015 local terms energy: -267.754697 where: bonds (distance) C4'-P energy: -49.155 bonds (distance) P-C4' energy: -60.578 flat angles C4'-P-C4' energy: -60.426 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -67.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.028571 Total energy: -833.271049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.271049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.271049 (E_RNA) where: Base-Base interactions energy: -557.901 where: short stacking energy: -265.634 Base-Backbone interact. energy: -1.234 local terms energy: -274.136178 where: bonds (distance) C4'-P energy: -55.888 bonds (distance) P-C4' energy: -54.043 flat angles C4'-P-C4' energy: -55.825 flat angles P-C4'-P energy: -38.850 tors. eta vs tors. theta energy: -69.531 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 221 Temperature: 1.092857 Total energy: -649.991767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.991767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.991767 (E_RNA) where: Base-Base interactions energy: -398.438 where: short stacking energy: -207.964 Base-Backbone interact. energy: -0.462 local terms energy: -251.091679 where: bonds (distance) C4'-P energy: -51.522 bonds (distance) P-C4' energy: -58.576 flat angles C4'-P-C4' energy: -49.141 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -62.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.157143 Total energy: -559.131605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.131605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.131605 (E_RNA) where: Base-Base interactions energy: -363.244 where: short stacking energy: -174.916 Base-Backbone interact. energy: -1.554 local terms energy: -194.333337 where: bonds (distance) C4'-P energy: -51.059 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -49.895 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -28.947 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: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.221429 Total energy: -557.989474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.989474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.989474 (E_RNA) where: Base-Base interactions energy: -353.976 where: short stacking energy: -157.147 Base-Backbone interact. energy: -0.061 local terms energy: -203.953128 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -51.678 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -39.238 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.285714 Total energy: -468.875852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.875852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.875852 (E_RNA) where: Base-Base interactions energy: -310.192 where: short stacking energy: -131.519 Base-Backbone interact. energy: 1.956 local terms energy: -160.639217 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -10.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -288.205460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.205460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.205460 (E_RNA) where: Base-Base interactions energy: -141.514 where: short stacking energy: -80.928 Base-Backbone interact. energy: 1.380 local terms energy: -148.072025 where: bonds (distance) C4'-P energy: -51.109 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -4.839 Dist. restrs. and SS energy: 0.000 (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: 222 Temperature: 0.900000 Total energy: -1066.429332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.429332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.429332 (E_RNA) where: Base-Base interactions energy: -765.708 where: short stacking energy: -311.123 Base-Backbone interact. energy: -0.385 local terms energy: -300.336128 where: bonds (distance) C4'-P energy: -53.956 bonds (distance) P-C4' energy: -56.604 flat angles C4'-P-C4' energy: -68.301 flat angles P-C4'-P energy: -42.411 tors. eta vs tors. theta energy: -79.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.964286 Total energy: -873.688385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.688385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.688385 (E_RNA) where: Base-Base interactions energy: -617.228 where: short stacking energy: -264.535 Base-Backbone interact. energy: -0.988 local terms energy: -255.472262 where: bonds (distance) C4'-P energy: -58.157 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -53.669 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -68.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.028571 Total energy: -779.205415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.205415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.205415 (E_RNA) where: Base-Base interactions energy: -517.283 where: short stacking energy: -229.087 Base-Backbone interact. energy: -0.810 local terms energy: -261.112949 where: bonds (distance) C4'-P energy: -59.965 bonds (distance) P-C4' energy: -55.742 flat angles C4'-P-C4' energy: -55.395 flat angles P-C4'-P energy: -32.712 tors. eta vs tors. theta energy: -57.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.092857 Total energy: -666.131536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.131536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.131536 (E_RNA) where: Base-Base interactions energy: -411.560 where: short stacking energy: -218.604 Base-Backbone interact. energy: -0.209 local terms energy: -254.363350 where: bonds (distance) C4'-P energy: -55.740 bonds (distance) P-C4' energy: -55.317 flat angles C4'-P-C4' energy: -56.713 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -53.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.157143 Total energy: -568.314513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.314513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.314513 (E_RNA) where: Base-Base interactions energy: -365.276 where: short stacking energy: -158.075 Base-Backbone interact. energy: 4.581 local terms energy: -207.619673 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -56.751 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -24.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.221429 Total energy: -557.272023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.272023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.272023 (E_RNA) where: Base-Base interactions energy: -355.456 where: short stacking energy: -163.972 Base-Backbone interact. energy: 2.316 local terms energy: -204.131351 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -50.142 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -42.935 tors. eta vs tors. theta energy: -20.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.285714 Total energy: -492.954963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.954963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.954963 (E_RNA) where: Base-Base interactions energy: -307.085 where: short stacking energy: -138.950 Base-Backbone interact. energy: 0.262 local terms energy: -186.131625 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -11.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -309.696329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.696329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.696329 (E_RNA) where: Base-Base interactions energy: -145.235 where: short stacking energy: -86.841 Base-Backbone interact. energy: 1.040 local terms energy: -165.501017 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -51.689 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -1.925 Dist. restrs. and SS energy: 0.000 (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: 223 Temperature: 0.900000 Total energy: -1052.356104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.356104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.356104 (E_RNA) where: Base-Base interactions energy: -759.626 where: short stacking energy: -309.495 Base-Backbone interact. energy: -2.513 local terms energy: -290.217517 where: bonds (distance) C4'-P energy: -53.541 bonds (distance) P-C4' energy: -60.948 flat angles C4'-P-C4' energy: -66.133 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -79.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.964286 Total energy: -913.629193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.629193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.629193 (E_RNA) where: Base-Base interactions energy: -657.404 where: short stacking energy: -284.521 Base-Backbone interact. energy: 0.569 local terms energy: -256.794039 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -54.288 flat angles P-C4'-P energy: -42.932 tors. eta vs tors. theta energy: -62.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.028571 Total energy: -843.248231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.248231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.248231 (E_RNA) where: Base-Base interactions energy: -553.897 where: short stacking energy: -249.300 Base-Backbone interact. energy: -1.771 local terms energy: -287.580984 where: bonds (distance) C4'-P energy: -47.026 bonds (distance) P-C4' energy: -62.743 flat angles C4'-P-C4' energy: -57.547 flat angles P-C4'-P energy: -49.713 tors. eta vs tors. theta energy: -70.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.092857 Total energy: -656.736387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.736387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.736387 (E_RNA) where: Base-Base interactions energy: -420.067 where: short stacking energy: -216.848 Base-Backbone interact. energy: -0.348 local terms energy: -236.320742 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -50.064 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -59.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.157143 Total energy: -528.498713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.498713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.498713 (E_RNA) where: Base-Base interactions energy: -321.877 where: short stacking energy: -146.383 Base-Backbone interact. energy: -1.358 local terms energy: -205.263052 where: bonds (distance) C4'-P energy: -52.555 bonds (distance) P-C4' energy: -59.748 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -17.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.221429 Total energy: -551.919938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.919938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.919938 (E_RNA) where: Base-Base interactions energy: -352.168 where: short stacking energy: -155.914 Base-Backbone interact. energy: 0.432 local terms energy: -200.183630 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -53.852 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -23.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.285714 Total energy: -490.339630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.339630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.339630 (E_RNA) where: Base-Base interactions energy: -302.773 where: short stacking energy: -146.692 Base-Backbone interact. energy: 3.569 local terms energy: -191.135101 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -54.621 flat angles C4'-P-C4' energy: -54.778 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -20.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -295.211551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.211551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.211551 (E_RNA) where: Base-Base interactions energy: -141.749 where: short stacking energy: -76.011 Base-Backbone interact. energy: 4.964 local terms energy: -158.427282 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -6.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1072.648449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.648449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.648449 (E_RNA) where: Base-Base interactions energy: -770.345 where: short stacking energy: -307.671 Base-Backbone interact. energy: -2.588 local terms energy: -299.715094 where: bonds (distance) C4'-P energy: -55.468 bonds (distance) P-C4' energy: -60.358 flat angles C4'-P-C4' energy: -65.283 flat angles P-C4'-P energy: -38.510 tors. eta vs tors. theta energy: -80.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.964286 Total energy: -902.226245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.226245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.226245 (E_RNA) where: Base-Base interactions energy: -632.524 where: short stacking energy: -271.837 Base-Backbone interact. energy: -1.698 local terms energy: -268.003913 where: bonds (distance) C4'-P energy: -62.004 bonds (distance) P-C4' energy: -58.624 flat angles C4'-P-C4' energy: -48.432 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -62.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.028571 Total energy: -845.562433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.562433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.562433 (E_RNA) where: Base-Base interactions energy: -580.478 where: short stacking energy: -263.272 Base-Backbone interact. energy: -0.801 local terms energy: -264.283543 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -57.955 flat angles C4'-P-C4' energy: -51.831 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -73.291 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 224 Temperature: 1.092857 Total energy: -674.753610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.753610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.753610 (E_RNA) where: Base-Base interactions energy: -410.336 where: short stacking energy: -225.116 Base-Backbone interact. energy: -0.953 local terms energy: -263.464923 where: bonds (distance) C4'-P energy: -53.051 bonds (distance) P-C4' energy: -56.671 flat angles C4'-P-C4' energy: -48.822 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -64.362 Dist. restrs. and SS energy: 0.000 (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: 224 Temperature: 1.157143 Total energy: -594.914590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.914590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.914590 (E_RNA) where: Base-Base interactions energy: -394.913 where: short stacking energy: -189.519 Base-Backbone interact. energy: -2.182 local terms energy: -197.820236 where: bonds (distance) C4'-P energy: -53.685 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -34.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.221429 Total energy: -519.079070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.079070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.079070 (E_RNA) where: Base-Base interactions energy: -309.681 where: short stacking energy: -157.664 Base-Backbone interact. energy: -1.546 local terms energy: -207.851377 where: bonds (distance) C4'-P energy: -57.495 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -60.520 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -30.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.285714 Total energy: -471.511991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.511991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.511991 (E_RNA) where: Base-Base interactions energy: -294.252 where: short stacking energy: -144.428 Base-Backbone interact. energy: 1.932 local terms energy: -179.192813 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -56.384 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -10.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -293.078396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.078396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.078396 (E_RNA) where: Base-Base interactions energy: -157.060 where: short stacking energy: -92.564 Base-Backbone interact. energy: 2.856 local terms energy: -138.874408 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -48.507 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: 0.597 Dist. restrs. and SS energy: 0.000 (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: 225 Temperature: 0.900000 Total energy: -1054.693628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.693628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.693628 (E_RNA) where: Base-Base interactions energy: -761.594 where: short stacking energy: -322.766 Base-Backbone interact. energy: -1.239 local terms energy: -291.861074 where: bonds (distance) C4'-P energy: -52.484 bonds (distance) P-C4' energy: -54.363 flat angles C4'-P-C4' energy: -61.283 flat angles P-C4'-P energy: -40.992 tors. eta vs tors. theta energy: -82.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.964286 Total energy: -923.449142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.449142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.449142 (E_RNA) where: Base-Base interactions energy: -653.452 where: short stacking energy: -290.351 Base-Backbone interact. energy: -0.952 local terms energy: -269.045969 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -55.982 flat angles C4'-P-C4' energy: -52.913 flat angles P-C4'-P energy: -44.022 tors. eta vs tors. theta energy: -71.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.028571 Total energy: -843.186018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.186018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.186018 (E_RNA) where: Base-Base interactions energy: -577.531 where: short stacking energy: -249.791 Base-Backbone interact. energy: -3.290 local terms energy: -262.364825 where: bonds (distance) C4'-P energy: -62.534 bonds (distance) P-C4' energy: -54.068 flat angles C4'-P-C4' energy: -52.799 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -65.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.092857 Total energy: -612.635373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.635373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.635373 (E_RNA) where: Base-Base interactions energy: -387.536 where: short stacking energy: -189.718 Base-Backbone interact. energy: 0.458 local terms energy: -225.556902 where: bonds (distance) C4'-P energy: -57.606 bonds (distance) P-C4' energy: -53.131 flat angles C4'-P-C4' energy: -48.802 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.157143 Total energy: -628.642023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.642023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.642023 (E_RNA) where: Base-Base interactions energy: -387.611 where: short stacking energy: -192.885 Base-Backbone interact. energy: -0.917 local terms energy: -240.114480 where: bonds (distance) C4'-P energy: -55.564 bonds (distance) P-C4' energy: -50.978 flat angles C4'-P-C4' energy: -49.587 flat angles P-C4'-P energy: -39.377 tors. eta vs tors. theta energy: -44.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.221429 Total energy: -516.449660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.449660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.449660 (E_RNA) where: Base-Base interactions energy: -309.698 where: short stacking energy: -157.220 Base-Backbone interact. energy: 1.801 local terms energy: -208.552016 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -51.738 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -33.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.285714 Total energy: -475.391165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.391165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.391165 (E_RNA) where: Base-Base interactions energy: -294.515 where: short stacking energy: -148.285 Base-Backbone interact. energy: -1.000 local terms energy: -179.876775 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -48.769 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -17.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -300.980358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.980358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.980358 (E_RNA) where: Base-Base interactions energy: -145.782 where: short stacking energy: -79.327 Base-Backbone interact. energy: -2.263 local terms energy: -152.934704 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -52.093 flat angles C4'-P-C4' energy: -47.687 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: 6.762 Dist. restrs. and SS energy: 0.000 (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: 226 Temperature: 0.900000 Total energy: -1054.588551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.588551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.588551 (E_RNA) where: Base-Base interactions energy: -761.515 where: short stacking energy: -306.036 Base-Backbone interact. energy: -1.662 local terms energy: -291.411387 where: bonds (distance) C4'-P energy: -61.716 bonds (distance) P-C4' energy: -55.645 flat angles C4'-P-C4' energy: -55.857 flat angles P-C4'-P energy: -39.995 tors. eta vs tors. theta energy: -78.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.964286 Total energy: -928.014513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.014513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.014513 (E_RNA) where: Base-Base interactions energy: -647.749 where: short stacking energy: -295.974 Base-Backbone interact. energy: -2.109 local terms energy: -278.156127 where: bonds (distance) C4'-P energy: -56.613 bonds (distance) P-C4' energy: -52.907 flat angles C4'-P-C4' energy: -56.876 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -73.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.028571 Total energy: -871.965250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.965250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.965250 (E_RNA) where: Base-Base interactions energy: -608.939 where: short stacking energy: -264.407 Base-Backbone interact. energy: -0.925 local terms energy: -262.101826 where: bonds (distance) C4'-P energy: -60.720 bonds (distance) P-C4' energy: -51.349 flat angles C4'-P-C4' energy: -55.044 flat angles P-C4'-P energy: -40.482 tors. eta vs tors. theta energy: -54.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.092857 Total energy: -615.271752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.271752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.271752 (E_RNA) where: Base-Base interactions energy: -403.338 where: short stacking energy: -177.640 Base-Backbone interact. energy: 0.832 local terms energy: -212.765674 where: bonds (distance) C4'-P energy: -47.357 bonds (distance) P-C4' energy: -52.990 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -28.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.157143 Total energy: -633.550803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.550803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.550803 (E_RNA) where: Base-Base interactions energy: -380.549 where: short stacking energy: -201.612 Base-Backbone interact. energy: -0.341 local terms energy: -252.661016 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -61.301 flat angles C4'-P-C4' energy: -62.138 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.221429 Total energy: -528.306999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.306999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.306999 (E_RNA) where: Base-Base interactions energy: -320.625 where: short stacking energy: -165.164 Base-Backbone interact. energy: -0.183 local terms energy: -207.498986 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -58.665 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -27.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.285714 Total energy: -487.971741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.971741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.971741 (E_RNA) where: Base-Base interactions energy: -298.052 where: short stacking energy: -148.763 Base-Backbone interact. energy: -0.470 local terms energy: -189.449581 where: bonds (distance) C4'-P energy: -56.731 bonds (distance) P-C4' energy: -55.847 flat angles C4'-P-C4' energy: -40.188 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -12.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -310.654114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.654114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.654114 (E_RNA) where: Base-Base interactions energy: -168.022 where: short stacking energy: -82.523 Base-Backbone interact. energy: 2.583 local terms energy: -145.215151 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: 9.346 Dist. restrs. and SS energy: 0.000 (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: 227 Temperature: 0.900000 Total energy: -1058.974872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.974872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.974872 (E_RNA) where: Base-Base interactions energy: -783.275 where: short stacking energy: -321.856 Base-Backbone interact. energy: -1.466 local terms energy: -274.233697 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -54.371 flat angles C4'-P-C4' energy: -61.529 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -78.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.964286 Total energy: -929.333372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.333372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.333372 (E_RNA) where: Base-Base interactions energy: -641.572 where: short stacking energy: -290.407 Base-Backbone interact. energy: -0.346 local terms energy: -287.416085 where: bonds (distance) C4'-P energy: -49.109 bonds (distance) P-C4' energy: -58.389 flat angles C4'-P-C4' energy: -62.592 flat angles P-C4'-P energy: -43.100 tors. eta vs tors. theta energy: -74.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.028571 Total energy: -865.109373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.109373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.109373 (E_RNA) where: Base-Base interactions energy: -605.790 where: short stacking energy: -260.598 Base-Backbone interact. energy: -2.133 local terms energy: -257.186224 where: bonds (distance) C4'-P energy: -49.350 bonds (distance) P-C4' energy: -60.100 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -65.148 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 227 Temperature: 1.092857 Total energy: -673.163149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.163149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.163149 (E_RNA) where: Base-Base interactions energy: -413.005 where: short stacking energy: -219.752 Base-Backbone interact. energy: -1.358 local terms energy: -258.799262 where: bonds (distance) C4'-P energy: -44.315 bonds (distance) P-C4' energy: -58.411 flat angles C4'-P-C4' energy: -61.438 flat angles P-C4'-P energy: -38.660 tors. eta vs tors. theta energy: -55.975 Dist. restrs. and SS energy: 0.000 (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: 227 Temperature: 1.157143 Total energy: -588.107534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.107534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.107534 (E_RNA) where: Base-Base interactions energy: -368.902 where: short stacking energy: -153.890 Base-Backbone interact. energy: -0.319 local terms energy: -218.886664 where: bonds (distance) C4'-P energy: -56.014 bonds (distance) P-C4' energy: -48.164 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -37.527 tors. eta vs tors. theta energy: -25.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.221429 Total energy: -497.942920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.942920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.942920 (E_RNA) where: Base-Base interactions energy: -296.108 where: short stacking energy: -156.093 Base-Backbone interact. energy: -1.570 local terms energy: -200.264591 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -56.386 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -21.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.285714 Total energy: -483.968933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.968933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.968933 (E_RNA) where: Base-Base interactions energy: -312.059 where: short stacking energy: -164.616 Base-Backbone interact. energy: -2.521 local terms energy: -169.389437 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -27.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -283.737706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.737706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.737706 (E_RNA) where: Base-Base interactions energy: -137.863 where: short stacking energy: -85.118 Base-Backbone interact. energy: 0.108 local terms energy: -145.982537 where: bonds (distance) C4'-P energy: -50.618 bonds (distance) P-C4' energy: -50.863 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: 3.062 Dist. restrs. and SS energy: 0.000 (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: 228 Temperature: 0.900000 Total energy: -1045.719243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.719243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.719243 (E_RNA) where: Base-Base interactions energy: -758.592 where: short stacking energy: -303.205 Base-Backbone interact. energy: 0.076 local terms energy: -287.203658 where: bonds (distance) C4'-P energy: -51.937 bonds (distance) P-C4' energy: -53.519 flat angles C4'-P-C4' energy: -59.756 flat angles P-C4'-P energy: -42.322 tors. eta vs tors. theta energy: -79.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.964286 Total energy: -908.838649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.838649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.838649 (E_RNA) where: Base-Base interactions energy: -636.449 where: short stacking energy: -279.706 Base-Backbone interact. energy: 1.447 local terms energy: -273.836905 where: bonds (distance) C4'-P energy: -45.830 bonds (distance) P-C4' energy: -64.523 flat angles C4'-P-C4' energy: -51.140 flat angles P-C4'-P energy: -44.264 tors. eta vs tors. theta energy: -68.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.028571 Total energy: -878.405267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.405267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.405267 (E_RNA) where: Base-Base interactions energy: -609.207 where: short stacking energy: -270.570 Base-Backbone interact. energy: -0.690 local terms energy: -268.508231 where: bonds (distance) C4'-P energy: -52.020 bonds (distance) P-C4' energy: -57.221 flat angles C4'-P-C4' energy: -55.011 flat angles P-C4'-P energy: -41.163 tors. eta vs tors. theta energy: -63.094 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 228 Temperature: 1.092857 Total energy: -642.643693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.643693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.643693 (E_RNA) where: Base-Base interactions energy: -403.005 where: short stacking energy: -207.936 Base-Backbone interact. energy: -0.609 local terms energy: -239.029207 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -53.569 flat angles C4'-P-C4' energy: -61.483 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -41.225 Dist. restrs. and SS energy: 0.000 (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: 228 Temperature: 1.157143 Total energy: -555.388711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.388711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.388711 (E_RNA) where: Base-Base interactions energy: -352.057 where: short stacking energy: -148.194 Base-Backbone interact. energy: 0.618 local terms energy: -203.949097 where: bonds (distance) C4'-P energy: -57.724 bonds (distance) P-C4' energy: -47.997 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -24.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.221429 Total energy: -519.724381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.724381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.724381 (E_RNA) where: Base-Base interactions energy: -312.309 where: short stacking energy: -161.361 Base-Backbone interact. energy: 0.470 local terms energy: -207.885986 where: bonds (distance) C4'-P energy: -46.251 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -58.667 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -36.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.285714 Total energy: -467.759568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.759568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.759568 (E_RNA) where: Base-Base interactions energy: -280.456 where: short stacking energy: -154.718 Base-Backbone interact. energy: -1.089 local terms energy: -186.214208 where: bonds (distance) C4'-P energy: -53.989 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -46.462 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -25.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -355.498378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.498378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.498378 (E_RNA) where: Base-Base interactions energy: -190.012 where: short stacking energy: -129.475 Base-Backbone interact. energy: -0.719 local terms energy: -164.767149 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -48.122 flat angles C4'-P-C4' energy: -46.560 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -7.591 Dist. restrs. and SS energy: 0.000 (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: 229 Temperature: 0.900000 Total energy: -1041.005128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.005128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.005128 (E_RNA) where: Base-Base interactions energy: -754.356 where: short stacking energy: -299.134 Base-Backbone interact. energy: -2.626 local terms energy: -284.022905 where: bonds (distance) C4'-P energy: -53.583 bonds (distance) P-C4' energy: -56.085 flat angles C4'-P-C4' energy: -63.652 flat angles P-C4'-P energy: -36.009 tors. eta vs tors. theta energy: -74.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.964286 Total energy: -902.516155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.516155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.516155 (E_RNA) where: Base-Base interactions energy: -625.908 where: short stacking energy: -271.887 Base-Backbone interact. energy: -0.726 local terms energy: -275.882359 where: bonds (distance) C4'-P energy: -52.036 bonds (distance) P-C4' energy: -56.244 flat angles C4'-P-C4' energy: -52.954 flat angles P-C4'-P energy: -42.182 tors. eta vs tors. theta energy: -72.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.028571 Total energy: -879.756935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.756935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.756935 (E_RNA) where: Base-Base interactions energy: -602.026 where: short stacking energy: -268.420 Base-Backbone interact. energy: -0.562 local terms energy: -277.168685 where: bonds (distance) C4'-P energy: -52.848 bonds (distance) P-C4' energy: -61.250 flat angles C4'-P-C4' energy: -62.842 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -65.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.092857 Total energy: -649.481400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.481400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.481400 (E_RNA) where: Base-Base interactions energy: -418.669 where: short stacking energy: -218.284 Base-Backbone interact. energy: 0.311 local terms energy: -231.123062 where: bonds (distance) C4'-P energy: -49.408 bonds (distance) P-C4' energy: -48.757 flat angles C4'-P-C4' energy: -46.176 flat angles P-C4'-P energy: -38.615 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.000 (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: 229 Temperature: 1.157143 Total energy: -588.016834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.016834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.016834 (E_RNA) where: Base-Base interactions energy: -373.083 where: short stacking energy: -166.608 Base-Backbone interact. energy: -0.697 local terms energy: -214.236432 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -51.986 flat angles C4'-P-C4' energy: -58.725 flat angles P-C4'-P energy: -38.847 tors. eta vs tors. theta energy: -30.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.221429 Total energy: -473.918646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.918646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.918646 (E_RNA) where: Base-Base interactions energy: -286.589 where: short stacking energy: -136.332 Base-Backbone interact. energy: -0.311 local terms energy: -187.018155 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -13.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.285714 Total energy: -454.351810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.351810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.351810 (E_RNA) where: Base-Base interactions energy: -259.193 where: short stacking energy: -142.764 Base-Backbone interact. energy: -2.874 local terms energy: -192.284967 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -27.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -362.256668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.256668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.256668 (E_RNA) where: Base-Base interactions energy: -192.840 where: short stacking energy: -121.102 Base-Backbone interact. energy: -0.202 local terms energy: -169.214875 where: bonds (distance) C4'-P energy: -49.846 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -8.490 Dist. restrs. and SS energy: 0.000 (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: 230 Temperature: 0.900000 Total energy: -1037.831391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.831391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.831391 (E_RNA) where: Base-Base interactions energy: -746.789 where: short stacking energy: -303.088 Base-Backbone interact. energy: -2.062 local terms energy: -288.979798 where: bonds (distance) C4'-P energy: -57.817 bonds (distance) P-C4' energy: -51.048 flat angles C4'-P-C4' energy: -62.854 flat angles P-C4'-P energy: -42.961 tors. eta vs tors. theta energy: -74.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 230 Temperature: 0.964286 Total energy: -912.784951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.784951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.784951 (E_RNA) where: Base-Base interactions energy: -647.865 where: short stacking energy: -293.889 Base-Backbone interact. energy: -0.416 local terms energy: -264.504054 where: bonds (distance) C4'-P energy: -51.516 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -64.691 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -71.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.028571 Total energy: -864.762475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.762475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.762475 (E_RNA) where: Base-Base interactions energy: -604.040 where: short stacking energy: -266.493 Base-Backbone interact. energy: -0.344 local terms energy: -260.378277 where: bonds (distance) C4'-P energy: -50.297 bonds (distance) P-C4' energy: -52.619 flat angles C4'-P-C4' energy: -59.885 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -62.735 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 230 Temperature: 1.092857 Total energy: -655.005390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.005390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.005390 (E_RNA) where: Base-Base interactions energy: -402.745 where: short stacking energy: -209.411 Base-Backbone interact. energy: 0.720 local terms energy: -252.981026 where: bonds (distance) C4'-P energy: -49.754 bonds (distance) P-C4' energy: -60.816 flat angles C4'-P-C4' energy: -53.625 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -60.288 Dist. restrs. and SS energy: 0.000 (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: 230 Temperature: 1.157143 Total energy: -602.749395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.749395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.749395 (E_RNA) where: Base-Base interactions energy: -386.837 where: short stacking energy: -162.078 Base-Backbone interact. energy: -1.253 local terms energy: -214.659310 where: bonds (distance) C4'-P energy: -52.456 bonds (distance) P-C4' energy: -52.380 flat angles C4'-P-C4' energy: -49.760 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.221429 Total energy: -486.759283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.759283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.759283 (E_RNA) where: Base-Base interactions energy: -293.187 where: short stacking energy: -137.284 Base-Backbone interact. energy: -0.408 local terms energy: -193.163695 where: bonds (distance) C4'-P energy: -49.336 bonds (distance) P-C4' energy: -58.198 flat angles C4'-P-C4' energy: -37.028 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -30.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.285714 Total energy: -458.855210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.855210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.855210 (E_RNA) where: Base-Base interactions energy: -274.541 where: short stacking energy: -142.378 Base-Backbone interact. energy: 1.397 local terms energy: -185.710696 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -54.977 flat angles C4'-P-C4' energy: -39.923 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -22.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -317.291740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.291740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.291740 (E_RNA) where: Base-Base interactions energy: -168.102 where: short stacking energy: -90.354 Base-Backbone interact. energy: -0.241 local terms energy: -148.949198 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -49.866 flat angles C4'-P-C4' energy: -52.717 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: 1.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1022.723537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.723537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.723537 (E_RNA) where: Base-Base interactions energy: -730.755 where: short stacking energy: -296.694 Base-Backbone interact. energy: -0.047 local terms energy: -291.920990 where: bonds (distance) C4'-P energy: -55.872 bonds (distance) P-C4' energy: -59.101 flat angles C4'-P-C4' energy: -63.823 flat angles P-C4'-P energy: -41.497 tors. eta vs tors. theta energy: -71.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.964286 Total energy: -917.916426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.916426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.916426 (E_RNA) where: Base-Base interactions energy: -635.933 where: short stacking energy: -296.126 Base-Backbone interact. energy: -1.780 local terms energy: -280.202948 where: bonds (distance) C4'-P energy: -52.124 bonds (distance) P-C4' energy: -49.755 flat angles C4'-P-C4' energy: -64.996 flat angles P-C4'-P energy: -41.348 tors. eta vs tors. theta energy: -71.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.028571 Total energy: -839.411076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.411076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.411076 (E_RNA) where: Base-Base interactions energy: -579.207 where: short stacking energy: -251.638 Base-Backbone interact. energy: -0.531 local terms energy: -259.673296 where: bonds (distance) C4'-P energy: -52.516 bonds (distance) P-C4' energy: -57.413 flat angles C4'-P-C4' energy: -57.558 flat angles P-C4'-P energy: -39.210 tors. eta vs tors. theta energy: -52.976 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 231 Temperature: 1.092857 Total energy: -674.887614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.887614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.887614 (E_RNA) where: Base-Base interactions energy: -403.813 where: short stacking energy: -219.893 Base-Backbone interact. energy: -0.488 local terms energy: -270.587168 where: bonds (distance) C4'-P energy: -55.647 bonds (distance) P-C4' energy: -58.225 flat angles C4'-P-C4' energy: -59.637 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -63.405 Dist. restrs. and SS energy: 0.000 (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: 231 Temperature: 1.157143 Total energy: -619.997825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.997825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.997825 (E_RNA) where: Base-Base interactions energy: -378.590 where: short stacking energy: -157.217 Base-Backbone interact. energy: -1.217 local terms energy: -240.190899 where: bonds (distance) C4'-P energy: -52.681 bonds (distance) P-C4' energy: -58.364 flat angles C4'-P-C4' energy: -52.804 flat angles P-C4'-P energy: -40.800 tors. eta vs tors. theta energy: -35.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.221429 Total energy: -477.435137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.435137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.435137 (E_RNA) where: Base-Base interactions energy: -292.441 where: short stacking energy: -139.337 Base-Backbone interact. energy: 0.019 local terms energy: -185.013815 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -61.739 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -25.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.285714 Total energy: -455.314394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.314394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.314394 (E_RNA) where: Base-Base interactions energy: -283.897 where: short stacking energy: -118.700 Base-Backbone interact. energy: 1.662 local terms energy: -173.079531 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -11.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -340.577317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.577317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.577317 (E_RNA) where: Base-Base interactions energy: -162.254 where: short stacking energy: -109.038 Base-Backbone interact. energy: 1.066 local terms energy: -179.389472 where: bonds (distance) C4'-P energy: -48.131 bonds (distance) P-C4' energy: -60.519 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -3.810 Dist. restrs. and SS energy: 0.000 (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: 232 Temperature: 0.900000 Total energy: -1056.533707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.533707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.533707 (E_RNA) where: Base-Base interactions energy: -771.449 where: short stacking energy: -310.926 Base-Backbone interact. energy: -3.442 local terms energy: -281.642209 where: bonds (distance) C4'-P energy: -60.713 bonds (distance) P-C4' energy: -54.086 flat angles C4'-P-C4' energy: -59.835 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -74.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.964286 Total energy: -897.586396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.586396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.586396 (E_RNA) where: Base-Base interactions energy: -656.003 where: short stacking energy: -290.424 Base-Backbone interact. energy: -1.445 local terms energy: -240.138767 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -51.457 flat angles C4'-P-C4' energy: -51.742 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -66.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.028571 Total energy: -841.537172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.537172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.537172 (E_RNA) where: Base-Base interactions energy: -568.312 where: short stacking energy: -251.077 Base-Backbone interact. energy: -0.714 local terms energy: -272.510770 where: bonds (distance) C4'-P energy: -53.089 bonds (distance) P-C4' energy: -67.230 flat angles C4'-P-C4' energy: -57.163 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -61.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.092857 Total energy: -668.930979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.930979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.930979 (E_RNA) where: Base-Base interactions energy: -424.835 where: short stacking energy: -215.347 Base-Backbone interact. energy: -1.163 local terms energy: -242.932731 where: bonds (distance) C4'-P energy: -52.409 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -52.083 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -57.947 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: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.157143 Total energy: -587.521129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.521129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.521129 (E_RNA) where: Base-Base interactions energy: -369.638 where: short stacking energy: -155.428 Base-Backbone interact. energy: -1.566 local terms energy: -216.317085 where: bonds (distance) C4'-P energy: -51.508 bonds (distance) P-C4' energy: -54.287 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -37.382 tors. eta vs tors. theta energy: -19.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.221429 Total energy: -492.015276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.015276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.015276 (E_RNA) where: Base-Base interactions energy: -276.442 where: short stacking energy: -141.456 Base-Backbone interact. energy: -1.049 local terms energy: -214.524026 where: bonds (distance) C4'-P energy: -50.549 bonds (distance) P-C4' energy: -59.443 flat angles C4'-P-C4' energy: -50.866 flat angles P-C4'-P energy: -37.348 tors. eta vs tors. theta energy: -16.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.285714 Total energy: -457.153024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.153024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.153024 (E_RNA) where: Base-Base interactions energy: -282.737 where: short stacking energy: -135.962 Base-Backbone interact. energy: 0.107 local terms energy: -174.522543 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -52.007 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -9.989 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: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -265.249280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.249280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.249280 (E_RNA) where: Base-Base interactions energy: -109.087 where: short stacking energy: -75.942 Base-Backbone interact. energy: -0.332 local terms energy: -155.829567 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -53.711 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: 12.538 Dist. restrs. and SS energy: 0.000 (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: 233 Temperature: 0.900000 Total energy: -1033.443215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.443215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.443215 (E_RNA) where: Base-Base interactions energy: -748.966 where: short stacking energy: -283.184 Base-Backbone interact. energy: -1.711 local terms energy: -282.766100 where: bonds (distance) C4'-P energy: -57.734 bonds (distance) P-C4' energy: -55.774 flat angles C4'-P-C4' energy: -51.988 flat angles P-C4'-P energy: -44.826 tors. eta vs tors. theta energy: -72.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.964286 Total energy: -897.822332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.822332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.822332 (E_RNA) where: Base-Base interactions energy: -627.515 where: short stacking energy: -263.477 Base-Backbone interact. energy: -1.095 local terms energy: -269.212300 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -65.493 flat angles C4'-P-C4' energy: -58.381 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -62.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.028571 Total energy: -840.945690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.945690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.945690 (E_RNA) where: Base-Base interactions energy: -563.766 where: short stacking energy: -263.766 Base-Backbone interact. energy: -1.623 local terms energy: -275.557086 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -62.792 flat angles C4'-P-C4' energy: -60.755 flat angles P-C4'-P energy: -41.075 tors. eta vs tors. theta energy: -60.476 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 233 Temperature: 1.092857 Total energy: -648.457080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.457080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.457080 (E_RNA) where: Base-Base interactions energy: -396.213 where: short stacking energy: -204.911 Base-Backbone interact. energy: 1.566 local terms energy: -253.810740 where: bonds (distance) C4'-P energy: -59.214 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -56.465 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -53.806 Dist. restrs. and SS energy: 0.000 (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: 233 Temperature: 1.157143 Total energy: -571.316471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.316471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.316471 (E_RNA) where: Base-Base interactions energy: -345.917 where: short stacking energy: -143.998 Base-Backbone interact. energy: -1.277 local terms energy: -224.121814 where: bonds (distance) C4'-P energy: -55.052 bonds (distance) P-C4' energy: -58.938 flat angles C4'-P-C4' energy: -49.398 flat angles P-C4'-P energy: -38.480 tors. eta vs tors. theta energy: -22.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.221429 Total energy: -482.029648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.029648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.029648 (E_RNA) where: Base-Base interactions energy: -286.145 where: short stacking energy: -133.486 Base-Backbone interact. energy: -1.584 local terms energy: -194.301326 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -17.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.285714 Total energy: -454.225214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.225214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.225214 (E_RNA) where: Base-Base interactions energy: -282.251 where: short stacking energy: -117.115 Base-Backbone interact. energy: -0.360 local terms energy: -171.614313 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -13.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -296.652852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.652852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.652852 (E_RNA) where: Base-Base interactions energy: -124.412 where: short stacking energy: -64.443 Base-Backbone interact. energy: 0.893 local terms energy: -173.133710 where: bonds (distance) C4'-P energy: -61.580 bonds (distance) P-C4' energy: -55.683 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: 14.685 Dist. restrs. and SS energy: 0.000 (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: 234 Temperature: 0.900000 Total energy: -1060.833739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.833739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.833739 (E_RNA) where: Base-Base interactions energy: -769.603 where: short stacking energy: -299.098 Base-Backbone interact. energy: -1.508 local terms energy: -289.722613 where: bonds (distance) C4'-P energy: -56.105 bonds (distance) P-C4' energy: -58.133 flat angles C4'-P-C4' energy: -58.724 flat angles P-C4'-P energy: -39.364 tors. eta vs tors. theta energy: -77.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.964286 Total energy: -925.127283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.127283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.127283 (E_RNA) where: Base-Base interactions energy: -643.643 where: short stacking energy: -268.113 Base-Backbone interact. energy: -1.589 local terms energy: -279.895855 where: bonds (distance) C4'-P energy: -48.963 bonds (distance) P-C4' energy: -61.566 flat angles C4'-P-C4' energy: -63.545 flat angles P-C4'-P energy: -43.065 tors. eta vs tors. theta energy: -62.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.028571 Total energy: -829.935708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.935708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.935708 (E_RNA) where: Base-Base interactions energy: -560.435 where: short stacking energy: -250.272 Base-Backbone interact. energy: -2.168 local terms energy: -267.333042 where: bonds (distance) C4'-P energy: -51.387 bonds (distance) P-C4' energy: -57.203 flat angles C4'-P-C4' energy: -56.412 flat angles P-C4'-P energy: -37.652 tors. eta vs tors. theta energy: -64.679 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 234 Temperature: 1.092857 Total energy: -639.208820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.208820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.208820 (E_RNA) where: Base-Base interactions energy: -407.091 where: short stacking energy: -204.414 Base-Backbone interact. energy: -0.594 local terms energy: -231.523706 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -56.248 flat angles P-C4'-P energy: -40.276 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.000 (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: 234 Temperature: 1.157143 Total energy: -595.070200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.070200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.070200 (E_RNA) where: Base-Base interactions energy: -371.298 where: short stacking energy: -163.216 Base-Backbone interact. energy: 0.713 local terms energy: -224.485874 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -61.148 flat angles P-C4'-P energy: -42.849 tors. eta vs tors. theta energy: -29.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.221429 Total energy: -488.116634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.116634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.116634 (E_RNA) where: Base-Base interactions energy: -280.393 where: short stacking energy: -122.717 Base-Backbone interact. energy: -0.445 local terms energy: -207.278784 where: bonds (distance) C4'-P energy: -46.263 bonds (distance) P-C4' energy: -60.174 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -36.413 tors. eta vs tors. theta energy: -20.997 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: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.285714 Total energy: -432.981716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.981716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.981716 (E_RNA) where: Base-Base interactions energy: -238.894 where: short stacking energy: -116.980 Base-Backbone interact. energy: -1.127 local terms energy: -192.960921 where: bonds (distance) C4'-P energy: -51.151 bonds (distance) P-C4' energy: -57.286 flat angles C4'-P-C4' energy: -49.027 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -7.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -280.337769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.337769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.337769 (E_RNA) where: Base-Base interactions energy: -120.546 where: short stacking energy: -67.405 Base-Backbone interact. energy: 0.972 local terms energy: -160.763481 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: 8.464 Dist. restrs. and SS energy: 0.000 (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: 235 Temperature: 0.900000 Total energy: -1073.357128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.357128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.357128 (E_RNA) where: Base-Base interactions energy: -769.477 where: short stacking energy: -297.745 Base-Backbone interact. energy: -0.001 local terms energy: -303.879317 where: bonds (distance) C4'-P energy: -67.964 bonds (distance) P-C4' energy: -58.510 flat angles C4'-P-C4' energy: -61.605 flat angles P-C4'-P energy: -38.128 tors. eta vs tors. theta energy: -77.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.964286 Total energy: -891.547072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.547072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.547072 (E_RNA) where: Base-Base interactions energy: -631.757 where: short stacking energy: -262.212 Base-Backbone interact. energy: -1.054 local terms energy: -258.736047 where: bonds (distance) C4'-P energy: -50.637 bonds (distance) P-C4' energy: -52.690 flat angles C4'-P-C4' energy: -58.628 flat angles P-C4'-P energy: -37.139 tors. eta vs tors. theta energy: -59.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.028571 Total energy: -849.405340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.405340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.405340 (E_RNA) where: Base-Base interactions energy: -588.725 where: short stacking energy: -263.409 Base-Backbone interact. energy: -0.029 local terms energy: -260.650762 where: bonds (distance) C4'-P energy: -54.079 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -58.898 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -68.023 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 235 Temperature: 1.092857 Total energy: -655.113829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.113829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.113829 (E_RNA) where: Base-Base interactions energy: -397.809 where: short stacking energy: -197.426 Base-Backbone interact. energy: 0.863 local terms energy: -258.167889 where: bonds (distance) C4'-P energy: -59.231 bonds (distance) P-C4' energy: -57.809 flat angles C4'-P-C4' energy: -57.019 flat angles P-C4'-P energy: -35.697 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.000 (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: 235 Temperature: 1.157143 Total energy: -600.076696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.076696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.076696 (E_RNA) where: Base-Base interactions energy: -372.167 where: short stacking energy: -167.804 Base-Backbone interact. energy: 2.653 local terms energy: -230.562910 where: bonds (distance) C4'-P energy: -47.581 bonds (distance) P-C4' energy: -63.370 flat angles C4'-P-C4' energy: -53.954 flat angles P-C4'-P energy: -36.242 tors. eta vs tors. theta energy: -29.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.221429 Total energy: -441.885614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.885614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.885614 (E_RNA) where: Base-Base interactions energy: -242.858 where: short stacking energy: -125.057 Base-Backbone interact. energy: -1.421 local terms energy: -197.606238 where: bonds (distance) C4'-P energy: -51.675 bonds (distance) P-C4' energy: -53.403 flat angles C4'-P-C4' energy: -53.296 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -13.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.285714 Total energy: -462.336390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.336390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.336390 (E_RNA) where: Base-Base interactions energy: -284.609 where: short stacking energy: -125.010 Base-Backbone interact. energy: 2.888 local terms energy: -180.615820 where: bonds (distance) C4'-P energy: -51.444 bonds (distance) P-C4' energy: -52.093 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -16.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -290.242707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.242707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.242707 (E_RNA) where: Base-Base interactions energy: -116.507 where: short stacking energy: -72.957 Base-Backbone interact. energy: 2.663 local terms energy: -176.398881 where: bonds (distance) C4'-P energy: -49.242 bonds (distance) P-C4' energy: -57.545 flat angles C4'-P-C4' energy: -50.311 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: 5.745 Dist. restrs. and SS energy: 0.000 (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: 236 Temperature: 0.900000 Total energy: -1036.816166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.816166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.816166 (E_RNA) where: Base-Base interactions energy: -750.928 where: short stacking energy: -297.890 Base-Backbone interact. energy: -1.523 local terms energy: -284.364907 where: bonds (distance) C4'-P energy: -52.377 bonds (distance) P-C4' energy: -58.000 flat angles C4'-P-C4' energy: -55.125 flat angles P-C4'-P energy: -46.110 tors. eta vs tors. theta energy: -72.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.964286 Total energy: -899.506009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.506009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.506009 (E_RNA) where: Base-Base interactions energy: -624.429 where: short stacking energy: -264.608 Base-Backbone interact. energy: -0.562 local terms energy: -274.514898 where: bonds (distance) C4'-P energy: -60.030 bonds (distance) P-C4' energy: -55.082 flat angles C4'-P-C4' energy: -56.158 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -63.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.028571 Total energy: -885.862509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.862509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.862509 (E_RNA) where: Base-Base interactions energy: -608.121 where: short stacking energy: -279.638 Base-Backbone interact. energy: -2.164 local terms energy: -275.577066 where: bonds (distance) C4'-P energy: -50.300 bonds (distance) P-C4' energy: -57.217 flat angles C4'-P-C4' energy: -57.488 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -74.827 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 236 Temperature: 1.092857 Total energy: -685.603039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.603039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.603039 (E_RNA) where: Base-Base interactions energy: -444.417 where: short stacking energy: -238.239 Base-Backbone interact. energy: 0.913 local terms energy: -242.099416 where: bonds (distance) C4'-P energy: -55.721 bonds (distance) P-C4' energy: -52.369 flat angles C4'-P-C4' energy: -47.387 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -58.007 Dist. restrs. and SS energy: 0.000 (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: 236 Temperature: 1.157143 Total energy: -598.689858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.689858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.689858 (E_RNA) where: Base-Base interactions energy: -376.731 where: short stacking energy: -176.286 Base-Backbone interact. energy: 0.394 local terms energy: -222.352915 where: bonds (distance) C4'-P energy: -61.527 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -53.007 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -31.407 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: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.221429 Total energy: -455.000974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.000974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.000974 (E_RNA) where: Base-Base interactions energy: -266.192 where: short stacking energy: -130.565 Base-Backbone interact. energy: 1.893 local terms energy: -190.702431 where: bonds (distance) C4'-P energy: -52.448 bonds (distance) P-C4' energy: -59.093 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -13.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.285714 Total energy: -475.344003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.344003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.344003 (E_RNA) where: Base-Base interactions energy: -285.649 where: short stacking energy: -121.638 Base-Backbone interact. energy: -2.203 local terms energy: -187.492077 where: bonds (distance) C4'-P energy: -46.480 bonds (distance) P-C4' energy: -51.918 flat angles C4'-P-C4' energy: -47.339 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -12.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -257.065925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.065925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.065925 (E_RNA) where: Base-Base interactions energy: -127.355 where: short stacking energy: -81.388 Base-Backbone interact. energy: 2.389 local terms energy: -132.099847 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: 16.513 Dist. restrs. and SS energy: 0.000 (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: 237 Temperature: 0.900000 Total energy: -1039.445268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.445268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.445268 (E_RNA) where: Base-Base interactions energy: -755.400 where: short stacking energy: -293.936 Base-Backbone interact. energy: -2.173 local terms energy: -281.872258 where: bonds (distance) C4'-P energy: -51.302 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -62.289 flat angles P-C4'-P energy: -48.144 tors. eta vs tors. theta energy: -76.058 Dist. restrs. and SS energy: 0.000 (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: 237 Temperature: 0.964286 Total energy: -884.630372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.630372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.630372 (E_RNA) where: Base-Base interactions energy: -609.089 where: short stacking energy: -280.984 Base-Backbone interact. energy: -0.538 local terms energy: -275.003187 where: bonds (distance) C4'-P energy: -52.420 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -59.562 flat angles P-C4'-P energy: -44.097 tors. eta vs tors. theta energy: -70.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.028571 Total energy: -859.346844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.346844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.346844 (E_RNA) where: Base-Base interactions energy: -618.185 where: short stacking energy: -260.282 Base-Backbone interact. energy: 0.008 local terms energy: -241.169217 where: bonds (distance) C4'-P energy: -50.726 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -58.739 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -52.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.092857 Total energy: -669.546259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.546259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.546259 (E_RNA) where: Base-Base interactions energy: -408.812 where: short stacking energy: -198.132 Base-Backbone interact. energy: -0.241 local terms energy: -260.492690 where: bonds (distance) C4'-P energy: -48.843 bonds (distance) P-C4' energy: -60.350 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -48.221 tors. eta vs tors. theta energy: -50.410 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: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.157143 Total energy: -579.430398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.430398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.430398 (E_RNA) where: Base-Base interactions energy: -362.697 where: short stacking energy: -161.039 Base-Backbone interact. energy: -1.436 local terms energy: -215.297452 where: bonds (distance) C4'-P energy: -50.841 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.221429 Total energy: -506.432445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.432445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.432445 (E_RNA) where: Base-Base interactions energy: -295.371 where: short stacking energy: -128.895 Base-Backbone interact. energy: 0.253 local terms energy: -211.314081 where: bonds (distance) C4'-P energy: -46.205 bonds (distance) P-C4' energy: -55.121 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -35.399 tors. eta vs tors. theta energy: -24.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.285714 Total energy: -464.623526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.623526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.623526 (E_RNA) where: Base-Base interactions energy: -287.811 where: short stacking energy: -145.601 Base-Backbone interact. energy: 0.245 local terms energy: -177.057570 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -8.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -275.350346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.350346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.350346 (E_RNA) where: Base-Base interactions energy: -122.677 where: short stacking energy: -75.419 Base-Backbone interact. energy: -2.043 local terms energy: -150.630422 where: bonds (distance) C4'-P energy: -37.684 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -45.639 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: 5.638 Dist. restrs. and SS energy: 0.000 (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: 238 Temperature: 0.900000 Total energy: -1063.072128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.072128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.072128 (E_RNA) where: Base-Base interactions energy: -755.641 where: short stacking energy: -301.890 Base-Backbone interact. energy: -1.711 local terms energy: -305.719817 where: bonds (distance) C4'-P energy: -56.423 bonds (distance) P-C4' energy: -62.974 flat angles C4'-P-C4' energy: -61.649 flat angles P-C4'-P energy: -49.960 tors. eta vs tors. theta energy: -74.714 Dist. restrs. and SS energy: 0.000 (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: 238 Temperature: 0.964286 Total energy: -883.417104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.417104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.417104 (E_RNA) where: Base-Base interactions energy: -615.659 where: short stacking energy: -280.071 Base-Backbone interact. energy: -1.011 local terms energy: -266.746923 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -51.967 flat angles C4'-P-C4' energy: -62.427 flat angles P-C4'-P energy: -46.519 tors. eta vs tors. theta energy: -62.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.028571 Total energy: -843.636425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.636425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.636425 (E_RNA) where: Base-Base interactions energy: -582.697 where: short stacking energy: -238.785 Base-Backbone interact. energy: 1.779 local terms energy: -262.718549 where: bonds (distance) C4'-P energy: -63.309 bonds (distance) P-C4' energy: -53.511 flat angles C4'-P-C4' energy: -56.906 flat angles P-C4'-P energy: -40.069 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 238 Temperature: 1.092857 Total energy: -637.202686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.202686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.202686 (E_RNA) where: Base-Base interactions energy: -394.635 where: short stacking energy: -193.552 Base-Backbone interact. energy: -0.499 local terms energy: -242.068683 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -51.357 flat angles C4'-P-C4' energy: -58.110 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.000 (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: 238 Temperature: 1.157143 Total energy: -541.075377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.075377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.075377 (E_RNA) where: Base-Base interactions energy: -330.234 where: short stacking energy: -143.654 Base-Backbone interact. energy: -0.143 local terms energy: -210.698850 where: bonds (distance) C4'-P energy: -52.007 bonds (distance) P-C4' energy: -53.053 flat angles C4'-P-C4' energy: -54.601 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -26.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.221429 Total energy: -492.242134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.242134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.242134 (E_RNA) where: Base-Base interactions energy: -289.684 where: short stacking energy: -138.425 Base-Backbone interact. energy: -1.325 local terms energy: -201.271758 where: bonds (distance) C4'-P energy: -54.803 bonds (distance) P-C4' energy: -52.759 flat angles C4'-P-C4' energy: -40.025 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: -21.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.285714 Total energy: -492.209637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.209637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.209637 (E_RNA) where: Base-Base interactions energy: -310.880 where: short stacking energy: -156.419 Base-Backbone interact. energy: -0.960 local terms energy: -180.369835 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -27.407 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: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -284.076826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.076826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.076826 (E_RNA) where: Base-Base interactions energy: -108.950 where: short stacking energy: -65.916 Base-Backbone interact. energy: -0.448 local terms energy: -174.678760 where: bonds (distance) C4'-P energy: -54.825 bonds (distance) P-C4' energy: -57.165 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: 1.887 Dist. restrs. and SS energy: 0.000 (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: 239 Temperature: 0.900000 Total energy: -1037.389463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.389463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.389463 (E_RNA) where: Base-Base interactions energy: -749.231 where: short stacking energy: -296.568 Base-Backbone interact. energy: -1.802 local terms energy: -286.356544 where: bonds (distance) C4'-P energy: -60.198 bonds (distance) P-C4' energy: -57.074 flat angles C4'-P-C4' energy: -63.595 flat angles P-C4'-P energy: -40.171 tors. eta vs tors. theta energy: -65.318 Dist. restrs. and SS energy: 0.000 (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: 239 Temperature: 0.964286 Total energy: -897.499626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.499626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.499626 (E_RNA) where: Base-Base interactions energy: -598.067 where: short stacking energy: -282.332 Base-Backbone interact. energy: -1.419 local terms energy: -298.014321 where: bonds (distance) C4'-P energy: -67.711 bonds (distance) P-C4' energy: -57.671 flat angles C4'-P-C4' energy: -63.013 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -70.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.028571 Total energy: -871.246842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.246842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.246842 (E_RNA) where: Base-Base interactions energy: -613.324 where: short stacking energy: -268.911 Base-Backbone interact. energy: -2.435 local terms energy: -255.487446 where: bonds (distance) C4'-P energy: -53.193 bonds (distance) P-C4' energy: -48.346 flat angles C4'-P-C4' energy: -57.017 flat angles P-C4'-P energy: -34.993 tors. eta vs tors. theta energy: -61.938 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 239 Temperature: 1.092857 Total energy: -644.799970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.799970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.799970 (E_RNA) where: Base-Base interactions energy: -408.186 where: short stacking energy: -221.835 Base-Backbone interact. energy: -0.566 local terms energy: -236.048090 where: bonds (distance) C4'-P energy: -51.137 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -55.386 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 0.000 (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: 239 Temperature: 1.157143 Total energy: -620.239368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.239368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.239368 (E_RNA) where: Base-Base interactions energy: -394.390 where: short stacking energy: -174.964 Base-Backbone interact. energy: -0.479 local terms energy: -225.371266 where: bonds (distance) C4'-P energy: -59.446 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -54.210 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.221429 Total energy: -536.035235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.035235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.035235 (E_RNA) where: Base-Base interactions energy: -310.694 where: short stacking energy: -167.672 Base-Backbone interact. energy: -1.678 local terms energy: -223.842383 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -67.150 flat angles C4'-P-C4' energy: -45.340 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.285714 Total energy: -480.421865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.421865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.421865 (E_RNA) where: Base-Base interactions energy: -293.639 where: short stacking energy: -128.513 Base-Backbone interact. energy: -2.117 local terms energy: -184.666069 where: bonds (distance) C4'-P energy: -44.703 bonds (distance) P-C4' energy: -47.488 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -15.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -265.554317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.554317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.554317 (E_RNA) where: Base-Base interactions energy: -118.233 where: short stacking energy: -71.102 Base-Backbone interact. energy: 5.380 local terms energy: -152.701011 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: 7.304 Dist. restrs. and SS energy: 0.000 (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: 240 Temperature: 0.900000 Total energy: -1065.597656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.597656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.597656 (E_RNA) where: Base-Base interactions energy: -761.477 where: short stacking energy: -303.104 Base-Backbone interact. energy: -1.559 local terms energy: -302.560975 where: bonds (distance) C4'-P energy: -59.293 bonds (distance) P-C4' energy: -64.287 flat angles C4'-P-C4' energy: -64.775 flat angles P-C4'-P energy: -41.611 tors. eta vs tors. theta energy: -72.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.964286 Total energy: -887.653632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.653632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.653632 (E_RNA) where: Base-Base interactions energy: -607.579 where: short stacking energy: -281.316 Base-Backbone interact. energy: -1.422 local terms energy: -278.652636 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -60.467 flat angles C4'-P-C4' energy: -58.268 flat angles P-C4'-P energy: -41.072 tors. eta vs tors. theta energy: -73.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.028571 Total energy: -871.217882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.217882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.217882 (E_RNA) where: Base-Base interactions energy: -602.397 where: short stacking energy: -253.160 Base-Backbone interact. energy: 0.188 local terms energy: -269.009107 where: bonds (distance) C4'-P energy: -57.979 bonds (distance) P-C4' energy: -60.805 flat angles C4'-P-C4' energy: -52.238 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -60.938 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 240 Temperature: 1.092857 Total energy: -670.039392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.039392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.039392 (E_RNA) where: Base-Base interactions energy: -427.257 where: short stacking energy: -237.610 Base-Backbone interact. energy: -0.618 local terms energy: -242.164982 where: bonds (distance) C4'-P energy: -52.430 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -49.010 flat angles P-C4'-P energy: -40.117 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.000 (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: 240 Temperature: 1.157143 Total energy: -601.304098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.304098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.304098 (E_RNA) where: Base-Base interactions energy: -374.918 where: short stacking energy: -165.178 Base-Backbone interact. energy: -1.342 local terms energy: -225.043513 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -52.896 flat angles P-C4'-P energy: -44.548 tors. eta vs tors. theta energy: -34.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.221429 Total energy: -494.373051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.373051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.373051 (E_RNA) where: Base-Base interactions energy: -309.017 where: short stacking energy: -143.833 Base-Backbone interact. energy: 2.678 local terms energy: -188.033935 where: bonds (distance) C4'-P energy: -51.068 bonds (distance) P-C4' energy: -52.542 flat angles C4'-P-C4' energy: -44.996 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -16.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.285714 Total energy: -463.100971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.100971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.100971 (E_RNA) where: Base-Base interactions energy: -266.008 where: short stacking energy: -119.891 Base-Backbone interact. energy: 2.394 local terms energy: -199.486890 where: bonds (distance) C4'-P energy: -51.984 bonds (distance) P-C4' energy: -53.957 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -13.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -281.518351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.518351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.518351 (E_RNA) where: Base-Base interactions energy: -126.866 where: short stacking energy: -79.623 Base-Backbone interact. energy: -0.854 local terms energy: -153.798275 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -53.951 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: 5.835 Dist. restrs. and SS energy: 0.000 (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: 241 Temperature: 0.900000 Total energy: -1051.325246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.325246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.325246 (E_RNA) where: Base-Base interactions energy: -760.768 where: short stacking energy: -306.338 Base-Backbone interact. energy: -2.425 local terms energy: -288.132540 where: bonds (distance) C4'-P energy: -55.147 bonds (distance) P-C4' energy: -62.697 flat angles C4'-P-C4' energy: -58.103 flat angles P-C4'-P energy: -41.443 tors. eta vs tors. theta energy: -70.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.964286 Total energy: -881.996113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.996113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.996113 (E_RNA) where: Base-Base interactions energy: -610.408 where: short stacking energy: -265.510 Base-Backbone interact. energy: 0.245 local terms energy: -271.833283 where: bonds (distance) C4'-P energy: -65.584 bonds (distance) P-C4' energy: -50.464 flat angles C4'-P-C4' energy: -61.473 flat angles P-C4'-P energy: -39.250 tors. eta vs tors. theta energy: -55.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.028571 Total energy: -854.864495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.864495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.864495 (E_RNA) where: Base-Base interactions energy: -583.538 where: short stacking energy: -262.904 Base-Backbone interact. energy: -2.397 local terms energy: -268.929927 where: bonds (distance) C4'-P energy: -57.094 bonds (distance) P-C4' energy: -52.041 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -38.940 tors. eta vs tors. theta energy: -68.814 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 241 Temperature: 1.092857 Total energy: -642.888024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.888024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.888024 (E_RNA) where: Base-Base interactions energy: -410.416 where: short stacking energy: -212.386 Base-Backbone interact. energy: -0.300 local terms energy: -232.172191 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -53.156 flat angles C4'-P-C4' energy: -50.693 flat angles P-C4'-P energy: -43.255 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.000 (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: 241 Temperature: 1.157143 Total energy: -598.278969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.278969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.278969 (E_RNA) where: Base-Base interactions energy: -364.740 where: short stacking energy: -150.598 Base-Backbone interact. energy: -0.763 local terms energy: -232.775642 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -62.103 flat angles C4'-P-C4' energy: -55.229 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.221429 Total energy: -487.897664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.897664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.897664 (E_RNA) where: Base-Base interactions energy: -316.916 where: short stacking energy: -154.975 Base-Backbone interact. energy: 4.158 local terms energy: -175.139916 where: bonds (distance) C4'-P energy: -46.500 bonds (distance) P-C4' energy: -48.884 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -13.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.285714 Total energy: -503.764263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.764263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.764263 (E_RNA) where: Base-Base interactions energy: -300.159 where: short stacking energy: -134.076 Base-Backbone interact. energy: -1.755 local terms energy: -201.850691 where: bonds (distance) C4'-P energy: -46.868 bonds (distance) P-C4' energy: -57.047 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -18.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -311.370302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.370302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.370302 (E_RNA) where: Base-Base interactions energy: -141.168 where: short stacking energy: -96.689 Base-Backbone interact. energy: -1.741 local terms energy: -168.460891 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -61.292 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -38.305 tors. eta vs tors. theta energy: -1.104 Dist. restrs. and SS energy: 0.000 (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: 242 Temperature: 0.900000 Total energy: -1052.081977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.081977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.081977 (E_RNA) where: Base-Base interactions energy: -758.001 where: short stacking energy: -299.232 Base-Backbone interact. energy: -2.231 local terms energy: -291.850061 where: bonds (distance) C4'-P energy: -56.570 bonds (distance) P-C4' energy: -52.658 flat angles C4'-P-C4' energy: -58.465 flat angles P-C4'-P energy: -46.279 tors. eta vs tors. theta energy: -77.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.964286 Total energy: -899.985725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.985725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.985725 (E_RNA) where: Base-Base interactions energy: -631.358 where: short stacking energy: -268.521 Base-Backbone interact. energy: 0.979 local terms energy: -269.606519 where: bonds (distance) C4'-P energy: -51.518 bonds (distance) P-C4' energy: -54.517 flat angles C4'-P-C4' energy: -58.492 flat angles P-C4'-P energy: -44.186 tors. eta vs tors. theta energy: -60.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.028571 Total energy: -849.311489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.311489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.311489 (E_RNA) where: Base-Base interactions energy: -583.341 where: short stacking energy: -259.029 Base-Backbone interact. energy: -0.925 local terms energy: -265.046067 where: bonds (distance) C4'-P energy: -51.814 bonds (distance) P-C4' energy: -58.935 flat angles C4'-P-C4' energy: -53.946 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -65.186 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 242 Temperature: 1.092857 Total energy: -650.290167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.290167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.290167 (E_RNA) where: Base-Base interactions energy: -384.206 where: short stacking energy: -203.832 Base-Backbone interact. energy: -0.246 local terms energy: -265.838099 where: bonds (distance) C4'-P energy: -62.893 bonds (distance) P-C4' energy: -52.642 flat angles C4'-P-C4' energy: -51.366 flat angles P-C4'-P energy: -44.939 tors. eta vs tors. theta energy: -53.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.157143 Total energy: -589.829503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.829503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.829503 (E_RNA) where: Base-Base interactions energy: -388.663 where: short stacking energy: -180.535 Base-Backbone interact. energy: -1.287 local terms energy: -199.879646 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -55.903 flat angles C4'-P-C4' energy: -51.350 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -32.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.221429 Total energy: -522.861856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.861856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.861856 (E_RNA) where: Base-Base interactions energy: -321.746 where: short stacking energy: -145.838 Base-Backbone interact. energy: 0.410 local terms energy: -201.525710 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -51.917 flat angles C4'-P-C4' energy: -51.326 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -17.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.285714 Total energy: -477.637309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.637309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.637309 (E_RNA) where: Base-Base interactions energy: -273.350 where: short stacking energy: -128.887 Base-Backbone interact. energy: -0.936 local terms energy: -203.351770 where: bonds (distance) C4'-P energy: -58.105 bonds (distance) P-C4' energy: -53.041 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -12.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -323.966047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.966047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.966047 (E_RNA) where: Base-Base interactions energy: -157.715 where: short stacking energy: -104.544 Base-Backbone interact. energy: -0.656 local terms energy: -165.594748 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -11.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1048.753955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.753955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.753955 (E_RNA) where: Base-Base interactions energy: -747.582 where: short stacking energy: -297.893 Base-Backbone interact. energy: -1.826 local terms energy: -299.346108 where: bonds (distance) C4'-P energy: -57.296 bonds (distance) P-C4' energy: -61.964 flat angles C4'-P-C4' energy: -66.194 flat angles P-C4'-P energy: -41.488 tors. eta vs tors. theta energy: -72.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.964286 Total energy: -900.535723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.535723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.535723 (E_RNA) where: Base-Base interactions energy: -638.053 where: short stacking energy: -262.874 Base-Backbone interact. energy: 0.837 local terms energy: -263.319675 where: bonds (distance) C4'-P energy: -57.021 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -64.459 flat angles P-C4'-P energy: -38.009 tors. eta vs tors. theta energy: -58.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.028571 Total energy: -856.503844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.503844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.503844 (E_RNA) where: Base-Base interactions energy: -596.079 where: short stacking energy: -260.571 Base-Backbone interact. energy: -1.625 local terms energy: -258.799698 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -52.060 flat angles C4'-P-C4' energy: -54.245 flat angles P-C4'-P energy: -38.280 tors. eta vs tors. theta energy: -72.146 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 243 Temperature: 1.092857 Total energy: -662.167476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.167476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.167476 (E_RNA) where: Base-Base interactions energy: -399.038 where: short stacking energy: -212.729 Base-Backbone interact. energy: -0.142 local terms energy: -262.987370 where: bonds (distance) C4'-P energy: -58.618 bonds (distance) P-C4' energy: -55.460 flat angles C4'-P-C4' energy: -56.240 flat angles P-C4'-P energy: -39.556 tors. eta vs tors. theta energy: -53.113 Dist. restrs. and SS energy: 0.000 (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: 243 Temperature: 1.157143 Total energy: -594.868946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.868946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.868946 (E_RNA) where: Base-Base interactions energy: -380.895 where: short stacking energy: -194.792 Base-Backbone interact. energy: -1.042 local terms energy: -212.932298 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -51.773 flat angles C4'-P-C4' energy: -43.992 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.221429 Total energy: -532.039947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.039947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.039947 (E_RNA) where: Base-Base interactions energy: -338.850 where: short stacking energy: -163.838 Base-Backbone interact. energy: -0.484 local terms energy: -192.706018 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -55.463 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -28.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.285714 Total energy: -514.079130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.079130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.079130 (E_RNA) where: Base-Base interactions energy: -306.319 where: short stacking energy: -149.711 Base-Backbone interact. energy: -0.606 local terms energy: -207.154174 where: bonds (distance) C4'-P energy: -52.441 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -56.882 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -32.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -276.378477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.378477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.378477 (E_RNA) where: Base-Base interactions energy: -122.029 where: short stacking energy: -76.727 Base-Backbone interact. energy: -0.359 local terms energy: -153.991068 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -55.145 flat angles C4'-P-C4' energy: -45.237 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: 10.803 Dist. restrs. and SS energy: 0.000 (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: 244 Temperature: 0.900000 Total energy: -1054.249620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.249620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.249620 (E_RNA) where: Base-Base interactions energy: -760.096 where: short stacking energy: -301.926 Base-Backbone interact. energy: -2.034 local terms energy: -292.120475 where: bonds (distance) C4'-P energy: -53.418 bonds (distance) P-C4' energy: -55.299 flat angles C4'-P-C4' energy: -56.970 flat angles P-C4'-P energy: -49.148 tors. eta vs tors. theta energy: -77.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.964286 Total energy: -872.497104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.497104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.497104 (E_RNA) where: Base-Base interactions energy: -609.549 where: short stacking energy: -238.518 Base-Backbone interact. energy: -1.047 local terms energy: -261.900918 where: bonds (distance) C4'-P energy: -51.670 bonds (distance) P-C4' energy: -55.618 flat angles C4'-P-C4' energy: -57.660 flat angles P-C4'-P energy: -45.826 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.028571 Total energy: -870.414259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.414259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.414259 (E_RNA) where: Base-Base interactions energy: -588.463 where: short stacking energy: -250.297 Base-Backbone interact. energy: -1.920 local terms energy: -280.031044 where: bonds (distance) C4'-P energy: -51.593 bonds (distance) P-C4' energy: -54.203 flat angles C4'-P-C4' energy: -55.376 flat angles P-C4'-P energy: -45.928 tors. eta vs tors. theta energy: -72.931 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 244 Temperature: 1.092857 Total energy: -670.403075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.403075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.403075 (E_RNA) where: Base-Base interactions energy: -425.939 where: short stacking energy: -214.234 Base-Backbone interact. energy: -0.241 local terms energy: -244.223713 where: bonds (distance) C4'-P energy: -51.282 bonds (distance) P-C4' energy: -56.704 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -58.122 Dist. restrs. and SS energy: 0.000 (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: 244 Temperature: 1.157143 Total energy: -557.307602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.307602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.307602 (E_RNA) where: Base-Base interactions energy: -355.057 where: short stacking energy: -166.420 Base-Backbone interact. energy: -0.988 local terms energy: -201.262834 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -60.094 flat angles C4'-P-C4' energy: -45.931 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -22.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.221429 Total energy: -504.934303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.934303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.934303 (E_RNA) where: Base-Base interactions energy: -324.228 where: short stacking energy: -146.054 Base-Backbone interact. energy: 0.150 local terms energy: -180.856665 where: bonds (distance) C4'-P energy: -63.230 bonds (distance) P-C4' energy: -50.362 flat angles C4'-P-C4' energy: -37.488 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -8.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.285714 Total energy: -481.802595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.802595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.802595 (E_RNA) where: Base-Base interactions energy: -278.139 where: short stacking energy: -140.628 Base-Backbone interact. energy: 0.216 local terms energy: -203.879828 where: bonds (distance) C4'-P energy: -56.619 bonds (distance) P-C4' energy: -57.083 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -19.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -268.900862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.900862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.900862 (E_RNA) where: Base-Base interactions energy: -123.308 where: short stacking energy: -48.852 Base-Backbone interact. energy: 0.751 local terms energy: -146.344527 where: bonds (distance) C4'-P energy: -52.040 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: 16.886 Dist. restrs. and SS energy: 0.000 (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: 245 Temperature: 0.900000 Total energy: -1049.103833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.103833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.103833 (E_RNA) where: Base-Base interactions energy: -746.422 where: short stacking energy: -299.101 Base-Backbone interact. energy: -1.103 local terms energy: -301.578570 where: bonds (distance) C4'-P energy: -61.531 bonds (distance) P-C4' energy: -54.832 flat angles C4'-P-C4' energy: -62.570 flat angles P-C4'-P energy: -45.597 tors. eta vs tors. theta energy: -77.048 Dist. restrs. and SS energy: 0.000 (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: 245 Temperature: 0.964286 Total energy: -916.015414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.015414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.015414 (E_RNA) where: Base-Base interactions energy: -638.881 where: short stacking energy: -276.331 Base-Backbone interact. energy: -1.599 local terms energy: -275.535072 where: bonds (distance) C4'-P energy: -60.130 bonds (distance) P-C4' energy: -51.138 flat angles C4'-P-C4' energy: -56.791 flat angles P-C4'-P energy: -37.957 tors. eta vs tors. theta energy: -69.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.028571 Total energy: -865.399211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.399211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.399211 (E_RNA) where: Base-Base interactions energy: -590.015 where: short stacking energy: -245.902 Base-Backbone interact. energy: 0.819 local terms energy: -276.202824 where: bonds (distance) C4'-P energy: -59.386 bonds (distance) P-C4' energy: -58.730 flat angles C4'-P-C4' energy: -60.288 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -61.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.092857 Total energy: -670.415008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.415008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.415008 (E_RNA) where: Base-Base interactions energy: -416.944 where: short stacking energy: -204.592 Base-Backbone interact. energy: -0.349 local terms energy: -253.121396 where: bonds (distance) C4'-P energy: -50.967 bonds (distance) P-C4' energy: -62.960 flat angles C4'-P-C4' energy: -56.324 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.000 (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: 245 Temperature: 1.157143 Total energy: -624.430606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.430606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.430606 (E_RNA) where: Base-Base interactions energy: -408.281 where: short stacking energy: -182.576 Base-Backbone interact. energy: -0.335 local terms energy: -215.814524 where: bonds (distance) C4'-P energy: -53.082 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -52.845 flat angles P-C4'-P energy: -35.229 tors. eta vs tors. theta energy: -34.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.221429 Total energy: -498.132341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.132341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.132341 (E_RNA) where: Base-Base interactions energy: -297.175 where: short stacking energy: -139.589 Base-Backbone interact. energy: -0.981 local terms energy: -199.976330 where: bonds (distance) C4'-P energy: -50.918 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -26.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.285714 Total energy: -448.238201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.238201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.238201 (E_RNA) where: Base-Base interactions energy: -272.603 where: short stacking energy: -138.293 Base-Backbone interact. energy: -0.840 local terms energy: -174.795364 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -23.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -259.250523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.250523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.250523 (E_RNA) where: Base-Base interactions energy: -131.316 where: short stacking energy: -78.296 Base-Backbone interact. energy: -0.264 local terms energy: -127.670051 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -48.431 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: 10.713 Dist. restrs. and SS energy: 0.000 (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: 246 Temperature: 0.900000 Total energy: -1051.939073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.939073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.939073 (E_RNA) where: Base-Base interactions energy: -748.808 where: short stacking energy: -300.602 Base-Backbone interact. energy: -0.993 local terms energy: -302.137982 where: bonds (distance) C4'-P energy: -61.940 bonds (distance) P-C4' energy: -53.200 flat angles C4'-P-C4' energy: -66.090 flat angles P-C4'-P energy: -44.538 tors. eta vs tors. theta energy: -76.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.964286 Total energy: -893.768150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.768150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.768150 (E_RNA) where: Base-Base interactions energy: -628.814 where: short stacking energy: -269.962 Base-Backbone interact. energy: -1.887 local terms energy: -263.067561 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -54.727 flat angles C4'-P-C4' energy: -55.174 flat angles P-C4'-P energy: -43.152 tors. eta vs tors. theta energy: -66.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.028571 Total energy: -830.375815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.375815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.375815 (E_RNA) where: Base-Base interactions energy: -590.159 where: short stacking energy: -245.388 Base-Backbone interact. energy: 1.747 local terms energy: -241.963907 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -56.761 flat angles C4'-P-C4' energy: -58.038 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -52.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.092857 Total energy: -630.817986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.817986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.817986 (E_RNA) where: Base-Base interactions energy: -372.365 where: short stacking energy: -186.549 Base-Backbone interact. energy: -1.877 local terms energy: -256.576074 where: bonds (distance) C4'-P energy: -55.756 bonds (distance) P-C4' energy: -52.520 flat angles C4'-P-C4' energy: -60.029 flat angles P-C4'-P energy: -43.928 tors. eta vs tors. theta energy: -44.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.157143 Total energy: -629.342794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.342794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.342794 (E_RNA) where: Base-Base interactions energy: -405.409 where: short stacking energy: -175.804 Base-Backbone interact. energy: -1.413 local terms energy: -222.520828 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -57.683 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -38.341 tors. eta vs tors. theta energy: -32.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.221429 Total energy: -524.834104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.834104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.834104 (E_RNA) where: Base-Base interactions energy: -334.465 where: short stacking energy: -157.022 Base-Backbone interact. energy: 1.126 local terms energy: -191.495183 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -54.278 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -41.655 tors. eta vs tors. theta energy: -17.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.285714 Total energy: -479.253615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.253615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.253615 (E_RNA) where: Base-Base interactions energy: -287.979 where: short stacking energy: -140.516 Base-Backbone interact. energy: -0.605 local terms energy: -190.669338 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -51.112 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -18.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -277.217207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.217207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.217207 (E_RNA) where: Base-Base interactions energy: -133.294 where: short stacking energy: -88.958 Base-Backbone interact. energy: 1.145 local terms energy: -145.068684 where: bonds (distance) C4'-P energy: -49.016 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: 13.016 Dist. restrs. and SS energy: 0.000 (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: 247 Temperature: 0.900000 Total energy: -1048.603687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.603687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.603687 (E_RNA) where: Base-Base interactions energy: -745.505 where: short stacking energy: -302.296 Base-Backbone interact. energy: -1.109 local terms energy: -301.989279 where: bonds (distance) C4'-P energy: -57.097 bonds (distance) P-C4' energy: -64.964 flat angles C4'-P-C4' energy: -63.386 flat angles P-C4'-P energy: -43.466 tors. eta vs tors. theta energy: -73.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.964286 Total energy: -904.542069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.542069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.542069 (E_RNA) where: Base-Base interactions energy: -621.580 where: short stacking energy: -272.824 Base-Backbone interact. energy: -1.010 local terms energy: -281.952054 where: bonds (distance) C4'-P energy: -49.213 bonds (distance) P-C4' energy: -58.352 flat angles C4'-P-C4' energy: -61.996 flat angles P-C4'-P energy: -44.917 tors. eta vs tors. theta energy: -67.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.028571 Total energy: -855.459794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.459794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.459794 (E_RNA) where: Base-Base interactions energy: -596.095 where: short stacking energy: -246.566 Base-Backbone interact. energy: 0.706 local terms energy: -260.070564 where: bonds (distance) C4'-P energy: -56.437 bonds (distance) P-C4' energy: -51.266 flat angles C4'-P-C4' energy: -57.871 flat angles P-C4'-P energy: -43.238 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.092857 Total energy: -658.323149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.323149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.323149 (E_RNA) where: Base-Base interactions energy: -421.586 where: short stacking energy: -191.241 Base-Backbone interact. energy: -0.748 local terms energy: -235.989051 where: bonds (distance) C4'-P energy: -53.254 bonds (distance) P-C4' energy: -54.677 flat angles C4'-P-C4' energy: -57.769 flat angles P-C4'-P energy: -41.828 tors. eta vs tors. theta energy: -28.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.157143 Total energy: -603.898759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.898759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.898759 (E_RNA) where: Base-Base interactions energy: -370.325 where: short stacking energy: -190.672 Base-Backbone interact. energy: -1.729 local terms energy: -231.844771 where: bonds (distance) C4'-P energy: -49.066 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -39.590 tors. eta vs tors. theta energy: -42.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.221429 Total energy: -446.506345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.506345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.506345 (E_RNA) where: Base-Base interactions energy: -260.219 where: short stacking energy: -130.720 Base-Backbone interact. energy: -1.250 local terms energy: -185.037163 where: bonds (distance) C4'-P energy: -40.588 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -45.399 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -18.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.285714 Total energy: -482.945385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.945385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.945385 (E_RNA) where: Base-Base interactions energy: -297.219 where: short stacking energy: -126.676 Base-Backbone interact. energy: 0.224 local terms energy: -185.950484 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -56.933 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -9.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -238.526617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.526617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.526617 (E_RNA) where: Base-Base interactions energy: -99.211 where: short stacking energy: -79.857 Base-Backbone interact. energy: -0.113 local terms energy: -139.201904 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: 10.123 Dist. restrs. and SS energy: 0.000 (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: 248 Temperature: 0.900000 Total energy: -1025.145429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.145429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.145429 (E_RNA) where: Base-Base interactions energy: -730.145 where: short stacking energy: -297.837 Base-Backbone interact. energy: -1.862 local terms energy: -293.138169 where: bonds (distance) C4'-P energy: -52.194 bonds (distance) P-C4' energy: -66.806 flat angles C4'-P-C4' energy: -59.615 flat angles P-C4'-P energy: -41.832 tors. eta vs tors. theta energy: -72.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.964286 Total energy: -905.302425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.302425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.302425 (E_RNA) where: Base-Base interactions energy: -629.837 where: short stacking energy: -278.774 Base-Backbone interact. energy: -2.087 local terms energy: -273.377789 where: bonds (distance) C4'-P energy: -54.780 bonds (distance) P-C4' energy: -55.116 flat angles C4'-P-C4' energy: -61.282 flat angles P-C4'-P energy: -36.907 tors. eta vs tors. theta energy: -65.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.028571 Total energy: -880.877010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.877010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.877010 (E_RNA) where: Base-Base interactions energy: -634.310 where: short stacking energy: -262.736 Base-Backbone interact. energy: -2.200 local terms energy: -244.366320 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -52.567 flat angles C4'-P-C4' energy: -58.808 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -53.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.092857 Total energy: -626.194217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.194217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.194217 (E_RNA) where: Base-Base interactions energy: -414.756 where: short stacking energy: -193.484 Base-Backbone interact. energy: 0.312 local terms energy: -211.750194 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -56.495 flat angles C4'-P-C4' energy: -54.515 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -25.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.157143 Total energy: -583.451153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.451153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.451153 (E_RNA) where: Base-Base interactions energy: -357.967 where: short stacking energy: -181.870 Base-Backbone interact. energy: 0.575 local terms energy: -226.059096 where: bonds (distance) C4'-P energy: -55.286 bonds (distance) P-C4' energy: -62.213 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -33.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.221429 Total energy: -471.682904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.682904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.682904 (E_RNA) where: Base-Base interactions energy: -298.214 where: short stacking energy: -157.174 Base-Backbone interact. energy: 1.051 local terms energy: -174.519833 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -51.886 flat angles C4'-P-C4' energy: -50.839 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -8.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.285714 Total energy: -524.026618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.026618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.026618 (E_RNA) where: Base-Base interactions energy: -357.777 where: short stacking energy: -150.369 Base-Backbone interact. energy: -0.256 local terms energy: -165.993933 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -50.149 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -28.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -236.719664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.719664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.719664 (E_RNA) where: Base-Base interactions energy: -88.060 where: short stacking energy: -71.056 Base-Backbone interact. energy: 4.246 local terms energy: -152.905665 where: bonds (distance) C4'-P energy: -50.066 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: 14.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1028.657366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.657366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.657366 (E_RNA) where: Base-Base interactions energy: -734.737 where: short stacking energy: -291.855 Base-Backbone interact. energy: -0.593 local terms energy: -293.327262 where: bonds (distance) C4'-P energy: -57.982 bonds (distance) P-C4' energy: -59.976 flat angles C4'-P-C4' energy: -58.809 flat angles P-C4'-P energy: -46.957 tors. eta vs tors. theta energy: -69.604 Dist. restrs. and SS energy: 0.000 (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: 249 Temperature: 0.964286 Total energy: -907.248312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.248312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.248312 (E_RNA) where: Base-Base interactions energy: -627.475 where: short stacking energy: -276.759 Base-Backbone interact. energy: 0.235 local terms energy: -280.008233 where: bonds (distance) C4'-P energy: -49.701 bonds (distance) P-C4' energy: -57.239 flat angles C4'-P-C4' energy: -61.790 flat angles P-C4'-P energy: -43.702 tors. eta vs tors. theta energy: -67.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.028571 Total energy: -883.629502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.629502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.629502 (E_RNA) where: Base-Base interactions energy: -618.529 where: short stacking energy: -269.044 Base-Backbone interact. energy: 0.685 local terms energy: -265.786323 where: bonds (distance) C4'-P energy: -50.303 bonds (distance) P-C4' energy: -51.662 flat angles C4'-P-C4' energy: -65.701 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -62.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.092857 Total energy: -638.330074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.330074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.330074 (E_RNA) where: Base-Base interactions energy: -406.781 where: short stacking energy: -175.104 Base-Backbone interact. energy: 2.322 local terms energy: -233.870660 where: bonds (distance) C4'-P energy: -49.298 bonds (distance) P-C4' energy: -57.248 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -47.737 tors. eta vs tors. theta energy: -27.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.157143 Total energy: -602.231493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.231493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.231493 (E_RNA) where: Base-Base interactions energy: -369.384 where: short stacking energy: -192.677 Base-Backbone interact. energy: -0.906 local terms energy: -231.941252 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -58.437 flat angles C4'-P-C4' energy: -55.366 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.221429 Total energy: -508.065366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.065366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.065366 (E_RNA) where: Base-Base interactions energy: -315.746 where: short stacking energy: -152.410 Base-Backbone interact. energy: 1.100 local terms energy: -193.419931 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -57.535 flat angles C4'-P-C4' energy: -51.743 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -20.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.285714 Total energy: -504.871975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.871975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.871975 (E_RNA) where: Base-Base interactions energy: -323.221 where: short stacking energy: -140.456 Base-Backbone interact. energy: -2.470 local terms energy: -179.180238 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -24.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -226.842209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.842209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.842209 (E_RNA) where: Base-Base interactions energy: -75.150 where: short stacking energy: -63.900 Base-Backbone interact. energy: 1.334 local terms energy: -153.026037 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -39.750 tors. eta vs tors. theta energy: 18.148 Dist. restrs. and SS energy: 0.000 (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: 250 Temperature: 0.900000 Total energy: -1038.499357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.499357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.499357 (E_RNA) where: Base-Base interactions energy: -746.462 where: short stacking energy: -308.839 Base-Backbone interact. energy: -2.063 local terms energy: -289.974449 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -62.032 flat angles C4'-P-C4' energy: -65.400 flat angles P-C4'-P energy: -43.023 tors. eta vs tors. theta energy: -72.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.964286 Total energy: -901.344674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.344674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.344674 (E_RNA) where: Base-Base interactions energy: -624.419 where: short stacking energy: -275.351 Base-Backbone interact. energy: -1.679 local terms energy: -275.246049 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -57.907 flat angles C4'-P-C4' energy: -60.283 flat angles P-C4'-P energy: -43.101 tors. eta vs tors. theta energy: -63.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.028571 Total energy: -911.164231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.164231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.164231 (E_RNA) where: Base-Base interactions energy: -660.083 where: short stacking energy: -290.551 Base-Backbone interact. energy: 1.861 local terms energy: -252.942243 where: bonds (distance) C4'-P energy: -48.299 bonds (distance) P-C4' energy: -55.695 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -35.196 tors. eta vs tors. theta energy: -65.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.092857 Total energy: -643.373544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.373544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.373544 (E_RNA) where: Base-Base interactions energy: -412.380 where: short stacking energy: -189.695 Base-Backbone interact. energy: 1.351 local terms energy: -232.344865 where: bonds (distance) C4'-P energy: -51.242 bonds (distance) P-C4' energy: -49.128 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.157143 Total energy: -621.299805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.299805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.299805 (E_RNA) where: Base-Base interactions energy: -395.808 where: short stacking energy: -188.992 Base-Backbone interact. energy: -1.787 local terms energy: -223.704138 where: bonds (distance) C4'-P energy: -52.373 bonds (distance) P-C4' energy: -49.686 flat angles C4'-P-C4' energy: -51.993 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.221429 Total energy: -485.015668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.015668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.015668 (E_RNA) where: Base-Base interactions energy: -305.776 where: short stacking energy: -136.547 Base-Backbone interact. energy: -0.470 local terms energy: -178.769157 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -51.641 flat angles C4'-P-C4' energy: -51.188 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -15.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.285714 Total energy: -483.326478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.326478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.326478 (E_RNA) where: Base-Base interactions energy: -293.061 where: short stacking energy: -137.035 Base-Backbone interact. energy: 1.408 local terms energy: -191.673363 where: bonds (distance) C4'-P energy: -48.380 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -20.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -247.406429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.406429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.406429 (E_RNA) where: Base-Base interactions energy: -84.213 where: short stacking energy: -63.670 Base-Backbone interact. energy: -1.285 local terms energy: -161.908677 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -53.734 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: 3.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1040.795819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.795819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.795819 (E_RNA) where: Base-Base interactions energy: -736.925 where: short stacking energy: -297.085 Base-Backbone interact. energy: -2.823 local terms energy: -301.048119 where: bonds (distance) C4'-P energy: -59.974 bonds (distance) P-C4' energy: -60.736 flat angles C4'-P-C4' energy: -58.893 flat angles P-C4'-P energy: -48.772 tors. eta vs tors. theta energy: -72.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.964286 Total energy: -906.634586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.634586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.634586 (E_RNA) where: Base-Base interactions energy: -631.654 where: short stacking energy: -269.535 Base-Backbone interact. energy: -0.940 local terms energy: -274.040487 where: bonds (distance) C4'-P energy: -50.100 bonds (distance) P-C4' energy: -52.901 flat angles C4'-P-C4' energy: -70.932 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -60.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.028571 Total energy: -894.783658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.783658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.783658 (E_RNA) where: Base-Base interactions energy: -622.828 where: short stacking energy: -281.555 Base-Backbone interact. energy: -0.955 local terms energy: -271.000523 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -53.224 flat angles C4'-P-C4' energy: -62.694 flat angles P-C4'-P energy: -44.270 tors. eta vs tors. theta energy: -66.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.092857 Total energy: -620.023760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.023760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.023760 (E_RNA) where: Base-Base interactions energy: -406.602 where: short stacking energy: -178.639 Base-Backbone interact. energy: -0.574 local terms energy: -212.848253 where: bonds (distance) C4'-P energy: -48.796 bonds (distance) P-C4' energy: -44.885 flat angles C4'-P-C4' energy: -50.426 flat angles P-C4'-P energy: -39.704 tors. eta vs tors. theta energy: -29.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.157143 Total energy: -598.816927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.816927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.816927 (E_RNA) where: Base-Base interactions energy: -382.029 where: short stacking energy: -188.592 Base-Backbone interact. energy: -0.475 local terms energy: -216.313509 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.221429 Total energy: -511.237193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.237193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.237193 (E_RNA) where: Base-Base interactions energy: -322.160 where: short stacking energy: -174.696 Base-Backbone interact. energy: -2.082 local terms energy: -186.994385 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -32.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.285714 Total energy: -470.082887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.082887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.082887 (E_RNA) where: Base-Base interactions energy: -266.497 where: short stacking energy: -112.394 Base-Backbone interact. energy: -0.907 local terms energy: -202.678574 where: bonds (distance) C4'-P energy: -51.261 bonds (distance) P-C4' energy: -51.859 flat angles C4'-P-C4' energy: -54.281 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -30.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -237.164452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.164452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.164452 (E_RNA) where: Base-Base interactions energy: -83.773 where: short stacking energy: -52.881 Base-Backbone interact. energy: 0.245 local terms energy: -153.636700 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -61.284 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: 13.058 Dist. restrs. and SS energy: 0.000 (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: 252 Temperature: 0.900000 Total energy: -1075.570682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.570682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.570682 (E_RNA) where: Base-Base interactions energy: -779.725 where: short stacking energy: -321.882 Base-Backbone interact. energy: -2.372 local terms energy: -293.472946 where: bonds (distance) C4'-P energy: -55.073 bonds (distance) P-C4' energy: -48.440 flat angles C4'-P-C4' energy: -62.402 flat angles P-C4'-P energy: -45.835 tors. eta vs tors. theta energy: -81.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.964286 Total energy: -892.480136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.480136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.480136 (E_RNA) where: Base-Base interactions energy: -608.568 where: short stacking energy: -246.869 Base-Backbone interact. energy: -1.488 local terms energy: -282.424257 where: bonds (distance) C4'-P energy: -55.429 bonds (distance) P-C4' energy: -61.814 flat angles C4'-P-C4' energy: -63.457 flat angles P-C4'-P energy: -40.245 tors. eta vs tors. theta energy: -61.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.028571 Total energy: -889.659242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.659242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.659242 (E_RNA) where: Base-Base interactions energy: -622.344 where: short stacking energy: -270.869 Base-Backbone interact. energy: -1.262 local terms energy: -266.053464 where: bonds (distance) C4'-P energy: -55.547 bonds (distance) P-C4' energy: -57.719 flat angles C4'-P-C4' energy: -58.189 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -68.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.092857 Total energy: -647.014444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.014444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.014444 (E_RNA) where: Base-Base interactions energy: -419.143 where: short stacking energy: -193.728 Base-Backbone interact. energy: 0.174 local terms energy: -228.045778 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -53.650 flat angles C4'-P-C4' energy: -58.728 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.157143 Total energy: -646.551284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.551284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.551284 (E_RNA) where: Base-Base interactions energy: -405.637 where: short stacking energy: -212.474 Base-Backbone interact. energy: -0.247 local terms energy: -240.666872 where: bonds (distance) C4'-P energy: -51.312 bonds (distance) P-C4' energy: -57.245 flat angles C4'-P-C4' energy: -49.298 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.221429 Total energy: -487.201286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.201286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.201286 (E_RNA) where: Base-Base interactions energy: -295.599 where: short stacking energy: -141.602 Base-Backbone interact. energy: -1.470 local terms energy: -190.132298 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -53.642 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -39.134 tors. eta vs tors. theta energy: -15.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.285714 Total energy: -502.993074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.993074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.993074 (E_RNA) where: Base-Base interactions energy: -311.459 where: short stacking energy: -141.478 Base-Backbone interact. energy: 0.074 local terms energy: -191.607410 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -52.263 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -22.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -255.761246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.761246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.761246 (E_RNA) where: Base-Base interactions energy: -102.398 where: short stacking energy: -86.933 Base-Backbone interact. energy: 1.327 local terms energy: -154.689970 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -59.178 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: 0.987 Dist. restrs. and SS energy: 0.000 (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: 253 Temperature: 0.900000 Total energy: -1058.710164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.710164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.710164 (E_RNA) where: Base-Base interactions energy: -761.077 where: short stacking energy: -308.329 Base-Backbone interact. energy: -1.939 local terms energy: -295.693400 where: bonds (distance) C4'-P energy: -54.667 bonds (distance) P-C4' energy: -58.371 flat angles C4'-P-C4' energy: -65.028 flat angles P-C4'-P energy: -34.762 tors. eta vs tors. theta energy: -82.866 Dist. restrs. and SS energy: 0.000 (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: 253 Temperature: 0.964286 Total energy: -905.811385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.811385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.811385 (E_RNA) where: Base-Base interactions energy: -616.364 where: short stacking energy: -269.574 Base-Backbone interact. energy: -0.081 local terms energy: -289.366990 where: bonds (distance) C4'-P energy: -61.664 bonds (distance) P-C4' energy: -58.124 flat angles C4'-P-C4' energy: -64.347 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -68.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.028571 Total energy: -878.661196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.661196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.661196 (E_RNA) where: Base-Base interactions energy: -610.046 where: short stacking energy: -252.398 Base-Backbone interact. energy: 2.575 local terms energy: -271.189962 where: bonds (distance) C4'-P energy: -60.475 bonds (distance) P-C4' energy: -53.341 flat angles C4'-P-C4' energy: -55.779 flat angles P-C4'-P energy: -39.421 tors. eta vs tors. theta energy: -62.174 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 253 Temperature: 1.092857 Total energy: -637.831069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.831069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.831069 (E_RNA) where: Base-Base interactions energy: -396.954 where: short stacking energy: -197.048 Base-Backbone interact. energy: -1.077 local terms energy: -239.799791 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -58.162 flat angles C4'-P-C4' energy: -60.284 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: 0.000 (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: 253 Temperature: 1.157143 Total energy: -596.721510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.721510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.721510 (E_RNA) where: Base-Base interactions energy: -385.353 where: short stacking energy: -165.962 Base-Backbone interact. energy: 0.885 local terms energy: -212.253507 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -55.693 flat angles C4'-P-C4' energy: -57.732 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -32.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.221429 Total energy: -547.536216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.536216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.536216 (E_RNA) where: Base-Base interactions energy: -334.008 where: short stacking energy: -165.073 Base-Backbone interact. energy: -0.193 local terms energy: -213.335056 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -55.643 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -32.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.285714 Total energy: -445.150492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.150492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.150492 (E_RNA) where: Base-Base interactions energy: -283.696 where: short stacking energy: -126.926 Base-Backbone interact. energy: 1.730 local terms energy: -163.185175 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -5.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -218.255358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.255358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.255358 (E_RNA) where: Base-Base interactions energy: -80.122 where: short stacking energy: -66.673 Base-Backbone interact. energy: -1.742 local terms energy: -136.391839 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: 13.706 Dist. restrs. and SS energy: 0.000 (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: 254 Temperature: 0.900000 Total energy: -1058.999894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.999894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.999894 (E_RNA) where: Base-Base interactions energy: -766.604 where: short stacking energy: -311.528 Base-Backbone interact. energy: -1.899 local terms energy: -290.497013 where: bonds (distance) C4'-P energy: -58.589 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -60.846 flat angles P-C4'-P energy: -41.877 tors. eta vs tors. theta energy: -77.954 Dist. restrs. and SS energy: 0.000 (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: 254 Temperature: 0.964286 Total energy: -893.958858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.958858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.958858 (E_RNA) where: Base-Base interactions energy: -619.793 where: short stacking energy: -260.570 Base-Backbone interact. energy: 1.362 local terms energy: -275.528114 where: bonds (distance) C4'-P energy: -57.671 bonds (distance) P-C4' energy: -58.800 flat angles C4'-P-C4' energy: -59.789 flat angles P-C4'-P energy: -38.932 tors. eta vs tors. theta energy: -60.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.028571 Total energy: -874.108996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.108996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.108996 (E_RNA) where: Base-Base interactions energy: -609.588 where: short stacking energy: -257.428 Base-Backbone interact. energy: -0.411 local terms energy: -264.109903 where: bonds (distance) C4'-P energy: -57.680 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -63.365 flat angles P-C4'-P energy: -40.485 tors. eta vs tors. theta energy: -54.745 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 254 Temperature: 1.092857 Total energy: -639.842927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.842927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.842927 (E_RNA) where: Base-Base interactions energy: -376.797 where: short stacking energy: -197.776 Base-Backbone interact. energy: 0.355 local terms energy: -263.400881 where: bonds (distance) C4'-P energy: -55.478 bonds (distance) P-C4' energy: -57.066 flat angles C4'-P-C4' energy: -57.111 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -63.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.157143 Total energy: -607.379869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.379869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.379869 (E_RNA) where: Base-Base interactions energy: -418.452 where: short stacking energy: -212.894 Base-Backbone interact. energy: 0.290 local terms energy: -189.218532 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -27.826 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: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.221429 Total energy: -515.268099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.268099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.268099 (E_RNA) where: Base-Base interactions energy: -307.154 where: short stacking energy: -129.099 Base-Backbone interact. energy: -0.448 local terms energy: -207.666019 where: bonds (distance) C4'-P energy: -57.179 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -41.898 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.285714 Total energy: -457.703934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.703934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.703934 (E_RNA) where: Base-Base interactions energy: -270.744 where: short stacking energy: -122.290 Base-Backbone interact. energy: 1.447 local terms energy: -188.407267 where: bonds (distance) C4'-P energy: -51.273 bonds (distance) P-C4' energy: -59.109 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -9.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -259.913436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.913436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.913436 (E_RNA) where: Base-Base interactions energy: -90.746 where: short stacking energy: -84.426 Base-Backbone interact. energy: -0.601 local terms energy: -168.764414 where: bonds (distance) C4'-P energy: -57.452 bonds (distance) P-C4' energy: -55.841 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: 15.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1063.086633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.086633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.086633 (E_RNA) where: Base-Base interactions energy: -768.102 where: short stacking energy: -311.661 Base-Backbone interact. energy: -1.914 local terms energy: -293.070773 where: bonds (distance) C4'-P energy: -49.258 bonds (distance) P-C4' energy: -63.383 flat angles C4'-P-C4' energy: -58.792 flat angles P-C4'-P energy: -40.457 tors. eta vs tors. theta energy: -81.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.964286 Total energy: -896.397104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.397104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.397104 (E_RNA) where: Base-Base interactions energy: -610.665 where: short stacking energy: -268.993 Base-Backbone interact. energy: -1.582 local terms energy: -284.150124 where: bonds (distance) C4'-P energy: -48.523 bonds (distance) P-C4' energy: -62.363 flat angles C4'-P-C4' energy: -66.677 flat angles P-C4'-P energy: -48.188 tors. eta vs tors. theta energy: -58.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.028571 Total energy: -863.952248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.952248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.952248 (E_RNA) where: Base-Base interactions energy: -610.063 where: short stacking energy: -261.857 Base-Backbone interact. energy: -1.320 local terms energy: -252.568784 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -61.567 flat angles P-C4'-P energy: -39.083 tors. eta vs tors. theta energy: -63.055 Dist. restrs. and SS energy: 0.000 (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: 3 ===================================== Write number: 255 Temperature: 1.092857 Total energy: -668.336042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.336042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.336042 (E_RNA) where: Base-Base interactions energy: -416.083 where: short stacking energy: -211.158 Base-Backbone interact. energy: 1.269 local terms energy: -253.521977 where: bonds (distance) C4'-P energy: -51.726 bonds (distance) P-C4' energy: -49.344 flat angles C4'-P-C4' energy: -60.903 flat angles P-C4'-P energy: -38.968 tors. eta vs tors. theta energy: -52.580 Dist. restrs. and SS energy: 0.000 (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: 255 Temperature: 1.157143 Total energy: -583.866668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.866668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.866668 (E_RNA) where: Base-Base interactions energy: -371.417 where: short stacking energy: -174.638 Base-Backbone interact. energy: -1.184 local terms energy: -211.265632 where: bonds (distance) C4'-P energy: -57.226 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -54.048 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -23.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.221429 Total energy: -558.342878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.342878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.342878 (E_RNA) where: Base-Base interactions energy: -350.434 where: short stacking energy: -177.373 Base-Backbone interact. energy: 0.387 local terms energy: -208.296108 where: bonds (distance) C4'-P energy: -57.663 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -51.784 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.285714 Total energy: -443.550518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.550518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.550518 (E_RNA) where: Base-Base interactions energy: -278.971 where: short stacking energy: -129.072 Base-Backbone interact. energy: -0.580 local terms energy: -164.000147 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -57.030 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -4.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -221.694683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.694683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.694683 (E_RNA) where: Base-Base interactions energy: -84.211 where: short stacking energy: -71.620 Base-Backbone interact. energy: -0.918 local terms energy: -137.238525 where: bonds (distance) C4'-P energy: -53.053 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: 24.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1065.578139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.578139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.578139 (E_RNA) where: Base-Base interactions energy: -775.519 where: short stacking energy: -307.596 Base-Backbone interact. energy: -1.997 local terms energy: -288.062150 where: bonds (distance) C4'-P energy: -51.531 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -62.984 flat angles P-C4'-P energy: -44.560 tors. eta vs tors. theta energy: -80.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.964286 Total energy: -884.201455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.201455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.201455 (E_RNA) where: Base-Base interactions energy: -630.418 where: short stacking energy: -263.097 Base-Backbone interact. energy: 0.556 local terms energy: -254.339390 where: bonds (distance) C4'-P energy: -49.107 bonds (distance) P-C4' energy: -59.026 flat angles C4'-P-C4' energy: -57.158 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -54.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.028571 Total energy: -868.194553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.194553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.194553 (E_RNA) where: Base-Base interactions energy: -604.143 where: short stacking energy: -268.197 Base-Backbone interact. energy: -1.467 local terms energy: -262.584707 where: bonds (distance) C4'-P energy: -55.711 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -65.174 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -58.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.092857 Total energy: -639.314931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.314931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.314931 (E_RNA) where: Base-Base interactions energy: -402.391 where: short stacking energy: -208.519 Base-Backbone interact. energy: -1.115 local terms energy: -235.808880 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -50.885 flat angles C4'-P-C4' energy: -62.619 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: 0.000 (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: 256 Temperature: 1.157143 Total energy: -614.128692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.128692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.128692 (E_RNA) where: Base-Base interactions energy: -388.998 where: short stacking energy: -168.591 Base-Backbone interact. energy: -2.055 local terms energy: -223.075812 where: bonds (distance) C4'-P energy: -45.146 bonds (distance) P-C4' energy: -51.595 flat angles C4'-P-C4' energy: -63.015 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -29.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.221429 Total energy: -546.271419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.271419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.271419 (E_RNA) where: Base-Base interactions energy: -332.355 where: short stacking energy: -165.234 Base-Backbone interact. energy: -1.889 local terms energy: -212.027279 where: bonds (distance) C4'-P energy: -52.385 bonds (distance) P-C4' energy: -63.069 flat angles C4'-P-C4' energy: -47.163 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -28.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.285714 Total energy: -451.263136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.263136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.263136 (E_RNA) where: Base-Base interactions energy: -281.844 where: short stacking energy: -151.112 Base-Backbone interact. energy: 4.934 local terms energy: -174.353160 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -58.071 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -12.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -223.752096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.752096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.752096 (E_RNA) where: Base-Base interactions energy: -73.625 where: short stacking energy: -65.409 Base-Backbone interact. energy: 2.016 local terms energy: -152.143129 where: bonds (distance) C4'-P energy: -59.573 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -44.546 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: 22.285 Dist. restrs. and SS energy: 0.000 (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: 257 Temperature: 0.900000 Total energy: -1081.041515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.041515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.041515 (E_RNA) where: Base-Base interactions energy: -780.505 where: short stacking energy: -316.367 Base-Backbone interact. energy: -2.468 local terms energy: -298.068669 where: bonds (distance) C4'-P energy: -59.204 bonds (distance) P-C4' energy: -54.111 flat angles C4'-P-C4' energy: -63.505 flat angles P-C4'-P energy: -40.262 tors. eta vs tors. theta energy: -80.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.964286 Total energy: -876.018560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.018560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.018560 (E_RNA) where: Base-Base interactions energy: -620.241 where: short stacking energy: -254.008 Base-Backbone interact. energy: -1.207 local terms energy: -254.570645 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -52.218 flat angles C4'-P-C4' energy: -69.764 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -53.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.028571 Total energy: -863.921942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.921942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.921942 (E_RNA) where: Base-Base interactions energy: -594.921 where: short stacking energy: -255.683 Base-Backbone interact. energy: -1.662 local terms energy: -267.338730 where: bonds (distance) C4'-P energy: -51.213 bonds (distance) P-C4' energy: -50.838 flat angles C4'-P-C4' energy: -56.601 flat angles P-C4'-P energy: -45.079 tors. eta vs tors. theta energy: -63.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.092857 Total energy: -659.274410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.274410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.274410 (E_RNA) where: Base-Base interactions energy: -431.057 where: short stacking energy: -191.652 Base-Backbone interact. energy: 0.784 local terms energy: -229.001532 where: bonds (distance) C4'-P energy: -51.663 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -62.992 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.157143 Total energy: -591.953458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.953458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.953458 (E_RNA) where: Base-Base interactions energy: -360.244 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.626 local terms energy: -231.083532 where: bonds (distance) C4'-P energy: -49.335 bonds (distance) P-C4' energy: -51.236 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -37.553 tors. eta vs tors. theta energy: -40.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.221429 Total energy: -527.575659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.575659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.575659 (E_RNA) where: Base-Base interactions energy: -334.161 where: short stacking energy: -144.582 Base-Backbone interact. energy: -1.172 local terms energy: -192.242969 where: bonds (distance) C4'-P energy: -36.218 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -26.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.285714 Total energy: -391.894887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.894887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.894887 (E_RNA) where: Base-Base interactions energy: -213.066 where: short stacking energy: -113.192 Base-Backbone interact. energy: 0.592 local terms energy: -179.420717 where: bonds (distance) C4'-P energy: -57.219 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -6.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -237.295982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.295982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.295982 (E_RNA) where: Base-Base interactions energy: -77.465 where: short stacking energy: -57.795 Base-Backbone interact. energy: -0.073 local terms energy: -159.758343 where: bonds (distance) C4'-P energy: -47.541 bonds (distance) P-C4' energy: -58.479 flat angles C4'-P-C4' energy: -38.161 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: 16.726 Dist. restrs. and SS energy: 0.000 (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: 258 Temperature: 0.900000 Total energy: -1072.681493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.681493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.681493 (E_RNA) where: Base-Base interactions energy: -765.419 where: short stacking energy: -304.556 Base-Backbone interact. energy: -1.587 local terms energy: -305.675008 where: bonds (distance) C4'-P energy: -61.889 bonds (distance) P-C4' energy: -55.252 flat angles C4'-P-C4' energy: -63.120 flat angles P-C4'-P energy: -44.885 tors. eta vs tors. theta energy: -80.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.964286 Total energy: -886.687465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.687465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.687465 (E_RNA) where: Base-Base interactions energy: -627.100 where: short stacking energy: -247.218 Base-Backbone interact. energy: 5.948 local terms energy: -265.535736 where: bonds (distance) C4'-P energy: -57.714 bonds (distance) P-C4' energy: -56.417 flat angles C4'-P-C4' energy: -62.559 flat angles P-C4'-P energy: -38.906 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.028571 Total energy: -897.359640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.359640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.359640 (E_RNA) where: Base-Base interactions energy: -627.467 where: short stacking energy: -255.008 Base-Backbone interact. energy: -0.670 local terms energy: -269.222393 where: bonds (distance) C4'-P energy: -54.482 bonds (distance) P-C4' energy: -53.967 flat angles C4'-P-C4' energy: -62.082 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -63.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.092857 Total energy: -680.261728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.261728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.261728 (E_RNA) where: Base-Base interactions energy: -444.893 where: short stacking energy: -193.672 Base-Backbone interact. energy: 3.215 local terms energy: -238.583790 where: bonds (distance) C4'-P energy: -55.985 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -49.994 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -42.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.157143 Total energy: -591.111603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.111603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.111603 (E_RNA) where: Base-Base interactions energy: -380.128 where: short stacking energy: -187.056 Base-Backbone interact. energy: -1.224 local terms energy: -209.759890 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -57.144 flat angles C4'-P-C4' energy: -55.392 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.221429 Total energy: -546.050757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.050757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.050757 (E_RNA) where: Base-Base interactions energy: -360.753 where: short stacking energy: -160.410 Base-Backbone interact. energy: -0.222 local terms energy: -185.075750 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -51.740 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -19.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.285714 Total energy: -426.430245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.430245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.430245 (E_RNA) where: Base-Base interactions energy: -236.736 where: short stacking energy: -124.769 Base-Backbone interact. energy: 2.957 local terms energy: -192.651305 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -63.447 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -9.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -208.784983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.784983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.784983 (E_RNA) where: Base-Base interactions energy: -81.756 where: short stacking energy: -65.644 Base-Backbone interact. energy: -0.074 local terms energy: -126.955547 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: 18.153 Dist. restrs. and SS energy: 0.000 (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: 259 Temperature: 0.900000 Total energy: -1096.532787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.532787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.532787 (E_RNA) where: Base-Base interactions energy: -779.296 where: short stacking energy: -305.853 Base-Backbone interact. energy: -2.887 local terms energy: -314.349734 where: bonds (distance) C4'-P energy: -59.959 bonds (distance) P-C4' energy: -61.847 flat angles C4'-P-C4' energy: -63.055 flat angles P-C4'-P energy: -47.776 tors. eta vs tors. theta energy: -81.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.964286 Total energy: -902.472577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.472577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.472577 (E_RNA) where: Base-Base interactions energy: -625.416 where: short stacking energy: -252.807 Base-Backbone interact. energy: -0.744 local terms energy: -276.312514 where: bonds (distance) C4'-P energy: -64.465 bonds (distance) P-C4' energy: -68.513 flat angles C4'-P-C4' energy: -55.277 flat angles P-C4'-P energy: -38.445 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.028571 Total energy: -881.972942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.972942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.972942 (E_RNA) where: Base-Base interactions energy: -608.712 where: short stacking energy: -244.362 Base-Backbone interact. energy: -1.059 local terms energy: -272.202145 where: bonds (distance) C4'-P energy: -57.345 bonds (distance) P-C4' energy: -52.545 flat angles C4'-P-C4' energy: -61.625 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -66.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.092857 Total energy: -678.881850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.881850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.881850 (E_RNA) where: Base-Base interactions energy: -440.388 where: short stacking energy: -192.756 Base-Backbone interact. energy: -1.391 local terms energy: -237.102923 where: bonds (distance) C4'-P energy: -51.673 bonds (distance) P-C4' energy: -57.910 flat angles C4'-P-C4' energy: -59.080 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.157143 Total energy: -599.297372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.297372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.297372 (E_RNA) where: Base-Base interactions energy: -378.520 where: short stacking energy: -187.996 Base-Backbone interact. energy: 0.698 local terms energy: -221.475457 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -53.305 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.221429 Total energy: -566.208699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.208699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.208699 (E_RNA) where: Base-Base interactions energy: -360.919 where: short stacking energy: -161.222 Base-Backbone interact. energy: -1.637 local terms energy: -203.653004 where: bonds (distance) C4'-P energy: -55.851 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -31.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.285714 Total energy: -441.729748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.729748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.729748 (E_RNA) where: Base-Base interactions energy: -265.457 where: short stacking energy: -117.024 Base-Backbone interact. energy: -1.333 local terms energy: -174.939494 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -15.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -233.652624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.652624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.652624 (E_RNA) where: Base-Base interactions energy: -78.464 where: short stacking energy: -60.720 Base-Backbone interact. energy: 0.431 local terms energy: -155.619526 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -54.631 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: 15.296 Dist. restrs. and SS energy: 0.000 (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: 260 Temperature: 0.900000 Total energy: -1086.358868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.358868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.358868 (E_RNA) where: Base-Base interactions energy: -784.895 where: short stacking energy: -309.574 Base-Backbone interact. energy: -2.560 local terms energy: -298.903828 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -59.102 flat angles C4'-P-C4' energy: -70.684 flat angles P-C4'-P energy: -41.800 tors. eta vs tors. theta energy: -81.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.964286 Total energy: -903.220186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.220186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.220186 (E_RNA) where: Base-Base interactions energy: -627.824 where: short stacking energy: -258.943 Base-Backbone interact. energy: 1.636 local terms energy: -277.031326 where: bonds (distance) C4'-P energy: -51.960 bonds (distance) P-C4' energy: -65.297 flat angles C4'-P-C4' energy: -61.464 flat angles P-C4'-P energy: -41.923 tors. eta vs tors. theta energy: -56.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.028571 Total energy: -877.515709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.515709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.515709 (E_RNA) where: Base-Base interactions energy: -614.572 where: short stacking energy: -268.345 Base-Backbone interact. energy: 0.518 local terms energy: -263.461488 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -58.411 flat angles C4'-P-C4' energy: -54.709 flat angles P-C4'-P energy: -42.209 tors. eta vs tors. theta energy: -68.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.092857 Total energy: -692.055820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.055820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.055820 (E_RNA) where: Base-Base interactions energy: -432.688 where: short stacking energy: -221.514 Base-Backbone interact. energy: -1.605 local terms energy: -257.762846 where: bonds (distance) C4'-P energy: -56.088 bonds (distance) P-C4' energy: -62.547 flat angles C4'-P-C4' energy: -52.884 flat angles P-C4'-P energy: -43.655 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.157143 Total energy: -608.386475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.386475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.386475 (E_RNA) where: Base-Base interactions energy: -393.407 where: short stacking energy: -176.114 Base-Backbone interact. energy: 0.515 local terms energy: -215.494502 where: bonds (distance) C4'-P energy: -53.312 bonds (distance) P-C4' energy: -53.542 flat angles C4'-P-C4' energy: -52.541 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 0.000 (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: 260 Temperature: 1.221429 Total energy: -555.382583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.382583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.382583 (E_RNA) where: Base-Base interactions energy: -354.555 where: short stacking energy: -178.801 Base-Backbone interact. energy: -0.331 local terms energy: -200.496740 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -53.707 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.285714 Total energy: -433.735088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.735088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.735088 (E_RNA) where: Base-Base interactions energy: -248.152 where: short stacking energy: -120.636 Base-Backbone interact. energy: 0.954 local terms energy: -186.536714 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -51.668 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -14.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -212.967371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.967371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.967371 (E_RNA) where: Base-Base interactions energy: -82.426 where: short stacking energy: -52.304 Base-Backbone interact. energy: 0.463 local terms energy: -131.004030 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: 16.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1060.627364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.627364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.627364 (E_RNA) where: Base-Base interactions energy: -754.064 where: short stacking energy: -302.115 Base-Backbone interact. energy: -0.872 local terms energy: -305.691313 where: bonds (distance) C4'-P energy: -58.427 bonds (distance) P-C4' energy: -56.966 flat angles C4'-P-C4' energy: -63.823 flat angles P-C4'-P energy: -46.764 tors. eta vs tors. theta energy: -79.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.964286 Total energy: -882.586444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.586444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.586444 (E_RNA) where: Base-Base interactions energy: -633.336 where: short stacking energy: -258.760 Base-Backbone interact. energy: -0.556 local terms energy: -248.694257 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -57.662 flat angles C4'-P-C4' energy: -57.192 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -57.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.028571 Total energy: -887.115787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.115787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.115787 (E_RNA) where: Base-Base interactions energy: -608.616 where: short stacking energy: -248.923 Base-Backbone interact. energy: -1.168 local terms energy: -277.331895 where: bonds (distance) C4'-P energy: -56.899 bonds (distance) P-C4' energy: -55.989 flat angles C4'-P-C4' energy: -57.314 flat angles P-C4'-P energy: -40.251 tors. eta vs tors. theta energy: -66.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.092857 Total energy: -666.851062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.851062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.851062 (E_RNA) where: Base-Base interactions energy: -418.892 where: short stacking energy: -195.297 Base-Backbone interact. energy: 1.263 local terms energy: -249.222509 where: bonds (distance) C4'-P energy: -57.264 bonds (distance) P-C4' energy: -52.840 flat angles C4'-P-C4' energy: -64.672 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 0.000 (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: 261 Temperature: 1.157143 Total energy: -587.477843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.477843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.477843 (E_RNA) where: Base-Base interactions energy: -368.906 where: short stacking energy: -168.945 Base-Backbone interact. energy: 1.341 local terms energy: -219.912732 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -54.695 flat angles C4'-P-C4' energy: -59.029 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -30.775 Dist. restrs. and SS energy: 0.000 (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: 261 Temperature: 1.221429 Total energy: -568.451089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.451089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.451089 (E_RNA) where: Base-Base interactions energy: -339.876 where: short stacking energy: -158.888 Base-Backbone interact. energy: -1.290 local terms energy: -227.285542 where: bonds (distance) C4'-P energy: -47.155 bonds (distance) P-C4' energy: -57.679 flat angles C4'-P-C4' energy: -49.129 flat angles P-C4'-P energy: -43.277 tors. eta vs tors. theta energy: -30.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.285714 Total energy: -448.821987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.821987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.821987 (E_RNA) where: Base-Base interactions energy: -266.369 where: short stacking energy: -133.380 Base-Backbone interact. energy: 0.446 local terms energy: -182.898417 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -51.034 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -13.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -228.908781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.908781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.908781 (E_RNA) where: Base-Base interactions energy: -75.064 where: short stacking energy: -68.980 Base-Backbone interact. energy: -0.065 local terms energy: -153.780233 where: bonds (distance) C4'-P energy: -54.386 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -0.050 Dist. restrs. and SS energy: 0.000 (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: 262 Temperature: 0.900000 Total energy: -1060.058696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.058696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.058696 (E_RNA) where: Base-Base interactions energy: -763.547 where: short stacking energy: -310.424 Base-Backbone interact. energy: -2.960 local terms energy: -293.551034 where: bonds (distance) C4'-P energy: -56.874 bonds (distance) P-C4' energy: -59.566 flat angles C4'-P-C4' energy: -62.595 flat angles P-C4'-P energy: -36.192 tors. eta vs tors. theta energy: -78.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.964286 Total energy: -907.770451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.770451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.770451 (E_RNA) where: Base-Base interactions energy: -655.290 where: short stacking energy: -271.134 Base-Backbone interact. energy: -1.263 local terms energy: -251.217684 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -56.617 flat angles C4'-P-C4' energy: -55.050 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -63.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.028571 Total energy: -894.793136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.793136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.793136 (E_RNA) where: Base-Base interactions energy: -616.028 where: short stacking energy: -256.253 Base-Backbone interact. energy: -0.713 local terms energy: -278.051851 where: bonds (distance) C4'-P energy: -49.474 bonds (distance) P-C4' energy: -53.779 flat angles C4'-P-C4' energy: -61.198 flat angles P-C4'-P energy: -47.299 tors. eta vs tors. theta energy: -66.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.092857 Total energy: -655.616756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.616756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.616756 (E_RNA) where: Base-Base interactions energy: -409.695 where: short stacking energy: -183.943 Base-Backbone interact. energy: 2.799 local terms energy: -248.720999 where: bonds (distance) C4'-P energy: -54.675 bonds (distance) P-C4' energy: -64.716 flat angles C4'-P-C4' energy: -50.628 flat angles P-C4'-P energy: -41.660 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 0.000 (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: 262 Temperature: 1.157143 Total energy: -639.808999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.808999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.808999 (E_RNA) where: Base-Base interactions energy: -413.419 where: short stacking energy: -193.270 Base-Backbone interact. energy: -1.071 local terms energy: -225.319038 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -60.193 flat angles C4'-P-C4' energy: -59.054 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: 0.000 (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: 262 Temperature: 1.221429 Total energy: -554.484942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.484942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.484942 (E_RNA) where: Base-Base interactions energy: -352.626 where: short stacking energy: -161.481 Base-Backbone interact. energy: 0.331 local terms energy: -202.189721 where: bonds (distance) C4'-P energy: -50.556 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -26.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.285714 Total energy: -461.979750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.979750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.979750 (E_RNA) where: Base-Base interactions energy: -277.923 where: short stacking energy: -136.003 Base-Backbone interact. energy: -0.653 local terms energy: -183.403519 where: bonds (distance) C4'-P energy: -50.080 bonds (distance) P-C4' energy: -58.096 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -11.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -261.551450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.551450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.551450 (E_RNA) where: Base-Base interactions energy: -99.472 where: short stacking energy: -84.733 Base-Backbone interact. energy: -0.958 local terms energy: -161.120857 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -53.592 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -8.021 Dist. restrs. and SS energy: 0.000 (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: 263 Temperature: 0.900000 Total energy: -1061.793884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.793884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.793884 (E_RNA) where: Base-Base interactions energy: -770.451 where: short stacking energy: -318.642 Base-Backbone interact. energy: -1.341 local terms energy: -290.001503 where: bonds (distance) C4'-P energy: -56.639 bonds (distance) P-C4' energy: -52.706 flat angles C4'-P-C4' energy: -64.943 flat angles P-C4'-P energy: -41.941 tors. eta vs tors. theta energy: -73.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.964286 Total energy: -948.057768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.057768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.057768 (E_RNA) where: Base-Base interactions energy: -644.709 where: short stacking energy: -285.067 Base-Backbone interact. energy: 0.044 local terms energy: -303.393577 where: bonds (distance) C4'-P energy: -64.512 bonds (distance) P-C4' energy: -60.324 flat angles C4'-P-C4' energy: -62.461 flat angles P-C4'-P energy: -44.630 tors. eta vs tors. theta energy: -71.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.028571 Total energy: -883.343755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.343755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.343755 (E_RNA) where: Base-Base interactions energy: -610.223 where: short stacking energy: -242.790 Base-Backbone interact. energy: 0.669 local terms energy: -273.789925 where: bonds (distance) C4'-P energy: -48.183 bonds (distance) P-C4' energy: -63.914 flat angles C4'-P-C4' energy: -61.659 flat angles P-C4'-P energy: -41.979 tors. eta vs tors. theta energy: -58.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.092857 Total energy: -638.345321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.345321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.345321 (E_RNA) where: Base-Base interactions energy: -399.966 where: short stacking energy: -187.354 Base-Backbone interact. energy: 1.884 local terms energy: -240.262553 where: bonds (distance) C4'-P energy: -51.394 bonds (distance) P-C4' energy: -59.557 flat angles C4'-P-C4' energy: -51.074 flat angles P-C4'-P energy: -40.767 tors. eta vs tors. theta energy: -37.470 Dist. restrs. and SS energy: 0.000 (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: 263 Temperature: 1.157143 Total energy: -603.823501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.823501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.823501 (E_RNA) where: Base-Base interactions energy: -394.401 where: short stacking energy: -172.111 Base-Backbone interact. energy: -0.068 local terms energy: -209.353712 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -55.816 flat angles C4'-P-C4' energy: -51.602 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -33.449 Dist. restrs. and SS energy: 0.000 (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: 263 Temperature: 1.221429 Total energy: -514.490194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.490194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.490194 (E_RNA) where: Base-Base interactions energy: -317.982 where: short stacking energy: -151.763 Base-Backbone interact. energy: 1.743 local terms energy: -198.250613 where: bonds (distance) C4'-P energy: -50.214 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -48.789 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -21.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.285714 Total energy: -485.383608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.383608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.383608 (E_RNA) where: Base-Base interactions energy: -289.990 where: short stacking energy: -135.362 Base-Backbone interact. energy: 2.483 local terms energy: -197.876431 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -53.122 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -18.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -233.372742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.372742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.372742 (E_RNA) where: Base-Base interactions energy: -73.886 where: short stacking energy: -59.439 Base-Backbone interact. energy: 1.866 local terms energy: -161.352687 where: bonds (distance) C4'-P energy: -51.157 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: 1.664 Dist. restrs. and SS energy: 0.000 (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: 264 Temperature: 0.900000 Total energy: -1067.669115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.669115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.669115 (E_RNA) where: Base-Base interactions energy: -773.769 where: short stacking energy: -316.251 Base-Backbone interact. energy: -1.705 local terms energy: -292.194968 where: bonds (distance) C4'-P energy: -49.362 bonds (distance) P-C4' energy: -59.127 flat angles C4'-P-C4' energy: -62.792 flat angles P-C4'-P energy: -43.827 tors. eta vs tors. theta energy: -77.087 Dist. restrs. and SS energy: 0.000 (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: 264 Temperature: 0.964286 Total energy: -908.061468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.061468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.061468 (E_RNA) where: Base-Base interactions energy: -624.013 where: short stacking energy: -275.165 Base-Backbone interact. energy: -0.493 local terms energy: -283.555305 where: bonds (distance) C4'-P energy: -64.093 bonds (distance) P-C4' energy: -55.654 flat angles C4'-P-C4' energy: -55.037 flat angles P-C4'-P energy: -43.522 tors. eta vs tors. theta energy: -65.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.028571 Total energy: -864.848971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.848971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.848971 (E_RNA) where: Base-Base interactions energy: -625.678 where: short stacking energy: -262.025 Base-Backbone interact. energy: 0.042 local terms energy: -239.212146 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -57.938 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -57.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.092857 Total energy: -641.715645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.715645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.715645 (E_RNA) where: Base-Base interactions energy: -411.284 where: short stacking energy: -200.400 Base-Backbone interact. energy: 2.189 local terms energy: -232.621421 where: bonds (distance) C4'-P energy: -47.749 bonds (distance) P-C4' energy: -60.373 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -43.646 Dist. restrs. and SS energy: 0.000 (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: 264 Temperature: 1.157143 Total energy: -605.827275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.827275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.827275 (E_RNA) where: Base-Base interactions energy: -384.738 where: short stacking energy: -164.622 Base-Backbone interact. energy: -1.017 local terms energy: -220.072771 where: bonds (distance) C4'-P energy: -48.210 bonds (distance) P-C4' energy: -58.558 flat angles C4'-P-C4' energy: -55.505 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -25.048 Dist. restrs. and SS energy: 0.000 (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: 264 Temperature: 1.221429 Total energy: -512.782256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.782256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.782256 (E_RNA) where: Base-Base interactions energy: -307.834 where: short stacking energy: -126.625 Base-Backbone interact. energy: -1.210 local terms energy: -203.738081 where: bonds (distance) C4'-P energy: -49.302 bonds (distance) P-C4' energy: -56.912 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -40.350 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.285714 Total energy: -451.827238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.827238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.827238 (E_RNA) where: Base-Base interactions energy: -275.905 where: short stacking energy: -145.417 Base-Backbone interact. energy: -2.975 local terms energy: -172.947130 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -35.169 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -16.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -222.769667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.769667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.769667 (E_RNA) where: Base-Base interactions energy: -57.169 where: short stacking energy: -54.610 Base-Backbone interact. energy: -1.658 local terms energy: -163.942372 where: bonds (distance) C4'-P energy: -48.804 bonds (distance) P-C4' energy: -56.401 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: 7.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1068.470890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.470890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.470890 (E_RNA) where: Base-Base interactions energy: -762.557 where: short stacking energy: -305.284 Base-Backbone interact. energy: -1.704 local terms energy: -304.209791 where: bonds (distance) C4'-P energy: -60.395 bonds (distance) P-C4' energy: -55.328 flat angles C4'-P-C4' energy: -64.025 flat angles P-C4'-P energy: -48.288 tors. eta vs tors. theta energy: -76.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.964286 Total energy: -896.809439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.809439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.809439 (E_RNA) where: Base-Base interactions energy: -640.508 where: short stacking energy: -261.004 Base-Backbone interact. energy: 4.131 local terms energy: -260.432930 where: bonds (distance) C4'-P energy: -56.925 bonds (distance) P-C4' energy: -50.200 flat angles C4'-P-C4' energy: -60.464 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -58.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.028571 Total energy: -905.032114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.032114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.032114 (E_RNA) where: Base-Base interactions energy: -615.397 where: short stacking energy: -273.975 Base-Backbone interact. energy: -1.794 local terms energy: -287.840488 where: bonds (distance) C4'-P energy: -50.428 bonds (distance) P-C4' energy: -58.729 flat angles C4'-P-C4' energy: -62.649 flat angles P-C4'-P energy: -43.684 tors. eta vs tors. theta energy: -72.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.092857 Total energy: -655.682297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.682297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.682297 (E_RNA) where: Base-Base interactions energy: -412.270 where: short stacking energy: -203.193 Base-Backbone interact. energy: -1.040 local terms energy: -242.371549 where: bonds (distance) C4'-P energy: -54.075 bonds (distance) P-C4' energy: -54.941 flat angles C4'-P-C4' energy: -58.992 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -43.852 Dist. restrs. and SS energy: 0.000 (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: 265 Temperature: 1.157143 Total energy: -615.852067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.852067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.852067 (E_RNA) where: Base-Base interactions energy: -411.889 where: short stacking energy: -184.602 Base-Backbone interact. energy: -2.097 local terms energy: -201.866537 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -62.283 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -32.452 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: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.221429 Total energy: -517.853618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.853618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.853618 (E_RNA) where: Base-Base interactions energy: -326.194 where: short stacking energy: -149.599 Base-Backbone interact. energy: -0.919 local terms energy: -190.740242 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -50.644 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -23.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.285714 Total energy: -454.131947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.131947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.131947 (E_RNA) where: Base-Base interactions energy: -279.392 where: short stacking energy: -132.625 Base-Backbone interact. energy: -1.364 local terms energy: -173.375749 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -50.216 flat angles P-C4'-P energy: -36.312 tors. eta vs tors. theta energy: -8.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -246.554383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.554383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.554383 (E_RNA) where: Base-Base interactions energy: -90.167 where: short stacking energy: -86.610 Base-Backbone interact. energy: -0.739 local terms energy: -155.648332 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: 3.374 Dist. restrs. and SS energy: 0.000 (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: 266 Temperature: 0.900000 Total energy: -1059.545728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.545728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.545728 (E_RNA) where: Base-Base interactions energy: -770.819 where: short stacking energy: -322.894 Base-Backbone interact. energy: -2.129 local terms energy: -286.597923 where: bonds (distance) C4'-P energy: -57.311 bonds (distance) P-C4' energy: -54.335 flat angles C4'-P-C4' energy: -63.399 flat angles P-C4'-P energy: -39.336 tors. eta vs tors. theta energy: -72.218 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: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.964286 Total energy: -880.211693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.211693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.211693 (E_RNA) where: Base-Base interactions energy: -599.783 where: short stacking energy: -255.281 Base-Backbone interact. energy: -0.240 local terms energy: -280.188642 where: bonds (distance) C4'-P energy: -58.778 bonds (distance) P-C4' energy: -60.388 flat angles C4'-P-C4' energy: -51.991 flat angles P-C4'-P energy: -48.346 tors. eta vs tors. theta energy: -60.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.028571 Total energy: -904.950777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.950777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.950777 (E_RNA) where: Base-Base interactions energy: -632.287 where: short stacking energy: -272.047 Base-Backbone interact. energy: 1.295 local terms energy: -273.958231 where: bonds (distance) C4'-P energy: -50.134 bonds (distance) P-C4' energy: -52.615 flat angles C4'-P-C4' energy: -60.764 flat angles P-C4'-P energy: -39.385 tors. eta vs tors. theta energy: -71.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.092857 Total energy: -639.337569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.337569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.337569 (E_RNA) where: Base-Base interactions energy: -411.937 where: short stacking energy: -189.429 Base-Backbone interact. energy: -1.223 local terms energy: -226.178234 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -53.629 flat angles C4'-P-C4' energy: -62.740 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.157143 Total energy: -560.783687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.783687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.783687 (E_RNA) where: Base-Base interactions energy: -339.018 where: short stacking energy: -160.346 Base-Backbone interact. energy: -0.557 local terms energy: -221.208713 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -55.490 flat angles C4'-P-C4' energy: -49.387 flat angles P-C4'-P energy: -34.437 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.221429 Total energy: -578.411856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.411856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.411856 (E_RNA) where: Base-Base interactions energy: -375.178 where: short stacking energy: -160.279 Base-Backbone interact. energy: 0.026 local terms energy: -203.259522 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -56.386 flat angles C4'-P-C4' energy: -52.500 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -30.395 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: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.285714 Total energy: -442.421066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.421066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.421066 (E_RNA) where: Base-Base interactions energy: -275.196 where: short stacking energy: -120.508 Base-Backbone interact. energy: 4.741 local terms energy: -171.966068 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -54.277 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -9.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -264.662927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.662927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.662927 (E_RNA) where: Base-Base interactions energy: -96.106 where: short stacking energy: -91.411 Base-Backbone interact. energy: -0.979 local terms energy: -167.577543 where: bonds (distance) C4'-P energy: -49.515 bonds (distance) P-C4' energy: -53.957 flat angles C4'-P-C4' energy: -41.736 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -1.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1044.032243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.032243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.032243 (E_RNA) where: Base-Base interactions energy: -743.000 where: short stacking energy: -305.265 Base-Backbone interact. energy: -2.525 local terms energy: -298.507297 where: bonds (distance) C4'-P energy: -55.995 bonds (distance) P-C4' energy: -58.024 flat angles C4'-P-C4' energy: -68.103 flat angles P-C4'-P energy: -44.142 tors. eta vs tors. theta energy: -72.243 Dist. restrs. and SS energy: 0.000 (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: 267 Temperature: 0.964286 Total energy: -935.006276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.006276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.006276 (E_RNA) where: Base-Base interactions energy: -645.127 where: short stacking energy: -284.330 Base-Backbone interact. energy: -0.641 local terms energy: -289.238222 where: bonds (distance) C4'-P energy: -59.825 bonds (distance) P-C4' energy: -51.449 flat angles C4'-P-C4' energy: -70.319 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -73.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.028571 Total energy: -859.437489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.437489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.437489 (E_RNA) where: Base-Base interactions energy: -596.552 where: short stacking energy: -241.577 Base-Backbone interact. energy: -0.434 local terms energy: -262.451190 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -59.963 flat angles C4'-P-C4' energy: -63.613 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -59.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.092857 Total energy: -603.327156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.327156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.327156 (E_RNA) where: Base-Base interactions energy: -379.594 where: short stacking energy: -167.219 Base-Backbone interact. energy: -0.544 local terms energy: -223.188942 where: bonds (distance) C4'-P energy: -61.234 bonds (distance) P-C4' energy: -60.851 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -32.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.157143 Total energy: -597.068046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.068046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.068046 (E_RNA) where: Base-Base interactions energy: -387.666 where: short stacking energy: -192.410 Base-Backbone interact. energy: -0.017 local terms energy: -209.385219 where: bonds (distance) C4'-P energy: -48.038 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -54.738 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.221429 Total energy: -612.876251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.876251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.876251 (E_RNA) where: Base-Base interactions energy: -410.657 where: short stacking energy: -175.429 Base-Backbone interact. energy: -1.294 local terms energy: -200.924846 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -51.728 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.285714 Total energy: -459.686845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.686845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.686845 (E_RNA) where: Base-Base interactions energy: -282.629 where: short stacking energy: -117.315 Base-Backbone interact. energy: 0.205 local terms energy: -177.262501 where: bonds (distance) C4'-P energy: -49.513 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -11.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -238.171592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.171592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.171592 (E_RNA) where: Base-Base interactions energy: -80.337 where: short stacking energy: -73.813 Base-Backbone interact. energy: -0.794 local terms energy: -157.040776 where: bonds (distance) C4'-P energy: -54.276 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: 8.429 Dist. restrs. and SS energy: 0.000 (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: 268 Temperature: 0.900000 Total energy: -1073.167552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.167552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.167552 (E_RNA) where: Base-Base interactions energy: -764.858 where: short stacking energy: -309.000 Base-Backbone interact. energy: -2.610 local terms energy: -305.699371 where: bonds (distance) C4'-P energy: -59.480 bonds (distance) P-C4' energy: -61.072 flat angles C4'-P-C4' energy: -59.684 flat angles P-C4'-P energy: -52.751 tors. eta vs tors. theta energy: -72.713 Dist. restrs. and SS energy: 0.000 (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: 268 Temperature: 0.964286 Total energy: -935.428707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.428707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.428707 (E_RNA) where: Base-Base interactions energy: -658.804 where: short stacking energy: -276.771 Base-Backbone interact. energy: -1.174 local terms energy: -275.450477 where: bonds (distance) C4'-P energy: -51.511 bonds (distance) P-C4' energy: -55.991 flat angles C4'-P-C4' energy: -58.938 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -74.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.028571 Total energy: -869.248008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.248008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.248008 (E_RNA) where: Base-Base interactions energy: -596.114 where: short stacking energy: -239.110 Base-Backbone interact. energy: 1.577 local terms energy: -274.711478 where: bonds (distance) C4'-P energy: -51.376 bonds (distance) P-C4' energy: -59.537 flat angles C4'-P-C4' energy: -58.742 flat angles P-C4'-P energy: -41.179 tors. eta vs tors. theta energy: -63.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.092857 Total energy: -593.996917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.996917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.996917 (E_RNA) where: Base-Base interactions energy: -378.602 where: short stacking energy: -191.434 Base-Backbone interact. energy: -0.926 local terms energy: -214.468791 where: bonds (distance) C4'-P energy: -49.314 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -48.054 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 0.000 (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: 268 Temperature: 1.157143 Total energy: -584.267825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.267825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.267825 (E_RNA) where: Base-Base interactions energy: -380.285 where: short stacking energy: -159.058 Base-Backbone interact. energy: -1.684 local terms energy: -202.298601 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -52.668 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -33.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.221429 Total energy: -582.066776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.066776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.066776 (E_RNA) where: Base-Base interactions energy: -373.633 where: short stacking energy: -178.802 Base-Backbone interact. energy: -0.766 local terms energy: -207.668129 where: bonds (distance) C4'-P energy: -50.340 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -48.886 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -39.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.285714 Total energy: -438.392625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.392625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.392625 (E_RNA) where: Base-Base interactions energy: -268.124 where: short stacking energy: -126.280 Base-Backbone interact. energy: -1.075 local terms energy: -169.193795 where: bonds (distance) C4'-P energy: -42.173 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -16.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -227.287276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.287276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.287276 (E_RNA) where: Base-Base interactions energy: -82.156 where: short stacking energy: -71.406 Base-Backbone interact. energy: -0.412 local terms energy: -144.719287 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -42.465 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: 0.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1057.163686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.163686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.163686 (E_RNA) where: Base-Base interactions energy: -761.959 where: short stacking energy: -297.099 Base-Backbone interact. energy: -1.674 local terms energy: -293.530450 where: bonds (distance) C4'-P energy: -48.014 bonds (distance) P-C4' energy: -65.921 flat angles C4'-P-C4' energy: -57.180 flat angles P-C4'-P energy: -40.391 tors. eta vs tors. theta energy: -82.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.964286 Total energy: -913.029806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.029806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.029806 (E_RNA) where: Base-Base interactions energy: -640.434 where: short stacking energy: -268.768 Base-Backbone interact. energy: -1.550 local terms energy: -271.046478 where: bonds (distance) C4'-P energy: -54.148 bonds (distance) P-C4' energy: -60.615 flat angles C4'-P-C4' energy: -65.058 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -68.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.028571 Total energy: -872.220328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.220328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.220328 (E_RNA) where: Base-Base interactions energy: -601.754 where: short stacking energy: -253.306 Base-Backbone interact. energy: 2.278 local terms energy: -272.745003 where: bonds (distance) C4'-P energy: -51.695 bonds (distance) P-C4' energy: -60.798 flat angles C4'-P-C4' energy: -62.377 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -57.835 Dist. restrs. and SS energy: 0.000 (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: 269 Temperature: 1.092857 Total energy: -601.589347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.589347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.589347 (E_RNA) where: Base-Base interactions energy: -395.158 where: short stacking energy: -194.991 Base-Backbone interact. energy: 1.822 local terms energy: -208.253028 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -53.206 flat angles C4'-P-C4' energy: -58.384 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -30.550 Dist. restrs. and SS energy: 0.000 (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: 269 Temperature: 1.157143 Total energy: -590.833391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.833391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.833391 (E_RNA) where: Base-Base interactions energy: -382.958 where: short stacking energy: -184.483 Base-Backbone interact. energy: -0.492 local terms energy: -207.383015 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -42.736 flat angles C4'-P-C4' energy: -56.724 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -29.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.221429 Total energy: -501.465033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.465033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.465033 (E_RNA) where: Base-Base interactions energy: -297.125 where: short stacking energy: -148.854 Base-Backbone interact. energy: -2.084 local terms energy: -202.256012 where: bonds (distance) C4'-P energy: -51.372 bonds (distance) P-C4' energy: -49.980 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -26.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.285714 Total energy: -569.108745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.108745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.108745 (E_RNA) where: Base-Base interactions energy: -355.782 where: short stacking energy: -182.667 Base-Backbone interact. energy: 0.815 local terms energy: -214.141736 where: bonds (distance) C4'-P energy: -53.486 bonds (distance) P-C4' energy: -54.036 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -221.754561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.754561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.754561 (E_RNA) where: Base-Base interactions energy: -86.831 where: short stacking energy: -68.725 Base-Backbone interact. energy: -1.365 local terms energy: -133.558642 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -57.863 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: 9.612 Dist. restrs. and SS energy: 0.000 (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: 270 Temperature: 0.900000 Total energy: -1048.103520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.103520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.103520 (E_RNA) where: Base-Base interactions energy: -757.558 where: short stacking energy: -313.271 Base-Backbone interact. energy: -3.492 local terms energy: -287.054192 where: bonds (distance) C4'-P energy: -44.384 bonds (distance) P-C4' energy: -56.129 flat angles C4'-P-C4' energy: -60.143 flat angles P-C4'-P energy: -46.912 tors. eta vs tors. theta energy: -79.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.964286 Total energy: -927.714712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.714712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.714712 (E_RNA) where: Base-Base interactions energy: -630.053 where: short stacking energy: -270.006 Base-Backbone interact. energy: -1.719 local terms energy: -295.943212 where: bonds (distance) C4'-P energy: -59.082 bonds (distance) P-C4' energy: -59.355 flat angles C4'-P-C4' energy: -64.930 flat angles P-C4'-P energy: -42.436 tors. eta vs tors. theta energy: -70.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.028571 Total energy: -865.037376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.037376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.037376 (E_RNA) where: Base-Base interactions energy: -614.000 where: short stacking energy: -250.980 Base-Backbone interact. energy: -0.535 local terms energy: -250.502738 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -62.528 flat angles P-C4'-P energy: -39.760 tors. eta vs tors. theta energy: -58.946 Dist. restrs. and SS energy: 0.000 (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: 270 Temperature: 1.092857 Total energy: -597.041335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.041335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.041335 (E_RNA) where: Base-Base interactions energy: -383.528 where: short stacking energy: -189.125 Base-Backbone interact. energy: -0.618 local terms energy: -212.896007 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -62.305 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -24.990 Dist. restrs. and SS energy: 0.000 (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: 270 Temperature: 1.157143 Total energy: -620.368381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.368381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.368381 (E_RNA) where: Base-Base interactions energy: -399.774 where: short stacking energy: -185.115 Base-Backbone interact. energy: -0.294 local terms energy: -220.300809 where: bonds (distance) C4'-P energy: -48.776 bonds (distance) P-C4' energy: -58.546 flat angles C4'-P-C4' energy: -54.326 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -29.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.221429 Total energy: -509.123245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.123245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.123245 (E_RNA) where: Base-Base interactions energy: -339.233 where: short stacking energy: -155.632 Base-Backbone interact. energy: 1.364 local terms energy: -171.254218 where: bonds (distance) C4'-P energy: -35.941 bonds (distance) P-C4' energy: -49.439 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -19.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.285714 Total energy: -531.669215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.669215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.669215 (E_RNA) where: Base-Base interactions energy: -342.902 where: short stacking energy: -170.244 Base-Backbone interact. energy: -1.026 local terms energy: -187.741230 where: bonds (distance) C4'-P energy: -50.791 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -25.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -222.174043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.174043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.174043 (E_RNA) where: Base-Base interactions energy: -90.324 where: short stacking energy: -58.376 Base-Backbone interact. energy: -0.216 local terms energy: -131.633199 where: bonds (distance) C4'-P energy: -48.197 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: 14.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1057.433711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.433711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.433711 (E_RNA) where: Base-Base interactions energy: -763.086 where: short stacking energy: -309.468 Base-Backbone interact. energy: -1.310 local terms energy: -293.037350 where: bonds (distance) C4'-P energy: -51.733 bonds (distance) P-C4' energy: -55.287 flat angles C4'-P-C4' energy: -61.234 flat angles P-C4'-P energy: -44.771 tors. eta vs tors. theta energy: -80.012 Dist. restrs. and SS energy: 0.000 (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: 271 Temperature: 0.964286 Total energy: -918.205017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.205017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.205017 (E_RNA) where: Base-Base interactions energy: -634.624 where: short stacking energy: -273.404 Base-Backbone interact. energy: 1.084 local terms energy: -284.664819 where: bonds (distance) C4'-P energy: -58.839 bonds (distance) P-C4' energy: -53.528 flat angles C4'-P-C4' energy: -55.086 flat angles P-C4'-P energy: -42.177 tors. eta vs tors. theta energy: -75.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.028571 Total energy: -878.097906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.097906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.097906 (E_RNA) where: Base-Base interactions energy: -610.340 where: short stacking energy: -259.725 Base-Backbone interact. energy: -0.354 local terms energy: -267.403750 where: bonds (distance) C4'-P energy: -55.223 bonds (distance) P-C4' energy: -51.650 flat angles C4'-P-C4' energy: -63.973 flat angles P-C4'-P energy: -34.002 tors. eta vs tors. theta energy: -62.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.092857 Total energy: -606.493210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.493210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.493210 (E_RNA) where: Base-Base interactions energy: -383.244 where: short stacking energy: -185.783 Base-Backbone interact. energy: 3.203 local terms energy: -226.451665 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -64.792 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -32.618 Dist. restrs. and SS energy: 0.000 (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: 271 Temperature: 1.157143 Total energy: -615.304855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.304855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.304855 (E_RNA) where: Base-Base interactions energy: -391.704 where: short stacking energy: -176.495 Base-Backbone interact. energy: -1.049 local terms energy: -222.552113 where: bonds (distance) C4'-P energy: -55.279 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -55.207 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -31.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.221429 Total energy: -536.823149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.823149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.823149 (E_RNA) where: Base-Base interactions energy: -324.073 where: short stacking energy: -157.980 Base-Backbone interact. energy: 1.046 local terms energy: -213.796006 where: bonds (distance) C4'-P energy: -52.010 bonds (distance) P-C4' energy: -50.094 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.285714 Total energy: -472.785394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.785394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.785394 (E_RNA) where: Base-Base interactions energy: -301.876 where: short stacking energy: -139.513 Base-Backbone interact. energy: 0.589 local terms energy: -171.497661 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -53.657 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -10.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -210.639171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.639171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.639171 (E_RNA) where: Base-Base interactions energy: -75.762 where: short stacking energy: -65.644 Base-Backbone interact. energy: -0.173 local terms energy: -134.704742 where: bonds (distance) C4'-P energy: -47.919 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: 13.026 Dist. restrs. and SS energy: 0.000 (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: 272 Temperature: 0.900000 Total energy: -1061.710516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.710516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.710516 (E_RNA) where: Base-Base interactions energy: -750.571 where: short stacking energy: -314.483 Base-Backbone interact. energy: -0.504 local terms energy: -310.635057 where: bonds (distance) C4'-P energy: -60.646 bonds (distance) P-C4' energy: -53.638 flat angles C4'-P-C4' energy: -61.668 flat angles P-C4'-P energy: -47.853 tors. eta vs tors. theta energy: -86.830 Dist. restrs. and SS energy: 0.000 (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: 272 Temperature: 0.964286 Total energy: -906.621860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.621860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.621860 (E_RNA) where: Base-Base interactions energy: -643.888 where: short stacking energy: -273.762 Base-Backbone interact. energy: -1.274 local terms energy: -261.460185 where: bonds (distance) C4'-P energy: -47.542 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -64.540 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -63.579 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: 1 ===================================== Write number: 272 Temperature: 1.028571 Total energy: -865.126551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.126551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.126551 (E_RNA) where: Base-Base interactions energy: -604.664 where: short stacking energy: -264.001 Base-Backbone interact. energy: 1.356 local terms energy: -261.818892 where: bonds (distance) C4'-P energy: -56.813 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -65.857 flat angles P-C4'-P energy: -38.351 tors. eta vs tors. theta energy: -58.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.092857 Total energy: -608.963324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.963324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.963324 (E_RNA) where: Base-Base interactions energy: -380.437 where: short stacking energy: -170.166 Base-Backbone interact. energy: -2.066 local terms energy: -226.460773 where: bonds (distance) C4'-P energy: -51.567 bonds (distance) P-C4' energy: -46.440 flat angles C4'-P-C4' energy: -56.170 flat angles P-C4'-P energy: -36.425 tors. eta vs tors. theta energy: -35.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.157143 Total energy: -627.815418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.815418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.815418 (E_RNA) where: Base-Base interactions energy: -408.883 where: short stacking energy: -183.791 Base-Backbone interact. energy: -0.915 local terms energy: -218.017379 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -53.118 flat angles C4'-P-C4' energy: -52.299 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 0.000 (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: 272 Temperature: 1.221429 Total energy: -568.018775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.018775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.018775 (E_RNA) where: Base-Base interactions energy: -353.299 where: short stacking energy: -163.731 Base-Backbone interact. energy: 1.295 local terms energy: -216.014794 where: bonds (distance) C4'-P energy: -53.646 bonds (distance) P-C4' energy: -49.549 flat angles C4'-P-C4' energy: -47.916 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.285714 Total energy: -432.388326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.388326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.388326 (E_RNA) where: Base-Base interactions energy: -280.114 where: short stacking energy: -114.486 Base-Backbone interact. energy: 0.124 local terms energy: -152.399113 where: bonds (distance) C4'-P energy: -45.213 bonds (distance) P-C4' energy: -53.725 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: 3.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -255.184002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.184002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.184002 (E_RNA) where: Base-Base interactions energy: -96.029 where: short stacking energy: -81.138 Base-Backbone interact. energy: -0.549 local terms energy: -158.606301 where: bonds (distance) C4'-P energy: -49.740 bonds (distance) P-C4' energy: -56.138 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: 2.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1076.440935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.440935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.440935 (E_RNA) where: Base-Base interactions energy: -784.472 where: short stacking energy: -309.152 Base-Backbone interact. energy: -1.030 local terms energy: -290.938734 where: bonds (distance) C4'-P energy: -54.790 bonds (distance) P-C4' energy: -55.099 flat angles C4'-P-C4' energy: -64.988 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -83.445 Dist. restrs. and SS energy: 0.000 (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: 273 Temperature: 0.964286 Total energy: -939.267526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.267526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.267526 (E_RNA) where: Base-Base interactions energy: -657.659 where: short stacking energy: -296.028 Base-Backbone interact. energy: -0.732 local terms energy: -280.876248 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -55.324 flat angles C4'-P-C4' energy: -60.445 flat angles P-C4'-P energy: -41.751 tors. eta vs tors. theta energy: -75.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.028571 Total energy: -866.529332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.529332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.529332 (E_RNA) where: Base-Base interactions energy: -595.839 where: short stacking energy: -253.534 Base-Backbone interact. energy: 0.841 local terms energy: -271.531341 where: bonds (distance) C4'-P energy: -54.340 bonds (distance) P-C4' energy: -61.158 flat angles C4'-P-C4' energy: -55.195 flat angles P-C4'-P energy: -41.067 tors. eta vs tors. theta energy: -59.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.092857 Total energy: -641.057071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.057071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.057071 (E_RNA) where: Base-Base interactions energy: -408.017 where: short stacking energy: -180.635 Base-Backbone interact. energy: 0.644 local terms energy: -233.683532 where: bonds (distance) C4'-P energy: -53.171 bonds (distance) P-C4' energy: -53.520 flat angles C4'-P-C4' energy: -51.170 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 0.000 (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: 273 Temperature: 1.157143 Total energy: -612.634092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.634092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.634092 (E_RNA) where: Base-Base interactions energy: -395.315 where: short stacking energy: -171.379 Base-Backbone interact. energy: -2.127 local terms energy: -215.192189 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -50.479 flat angles C4'-P-C4' energy: -55.520 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.221429 Total energy: -572.983744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.983744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.983744 (E_RNA) where: Base-Base interactions energy: -369.152 where: short stacking energy: -173.672 Base-Backbone interact. energy: -0.345 local terms energy: -203.487140 where: bonds (distance) C4'-P energy: -49.602 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -48.328 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.285714 Total energy: -445.285772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.285772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.285772 (E_RNA) where: Base-Base interactions energy: -273.742 where: short stacking energy: -113.490 Base-Backbone interact. energy: 0.486 local terms energy: -172.029574 where: bonds (distance) C4'-P energy: -47.824 bonds (distance) P-C4' energy: -50.196 flat angles C4'-P-C4' energy: -42.578 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -2.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -228.419664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.419664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.419664 (E_RNA) where: Base-Base interactions energy: -65.793 where: short stacking energy: -51.611 Base-Backbone interact. energy: 5.142 local terms energy: -167.769160 where: bonds (distance) C4'-P energy: -58.097 bonds (distance) P-C4' energy: -53.016 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: 18.177 Dist. restrs. and SS energy: 0.000 (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: 274 Temperature: 0.900000 Total energy: -1067.639923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.639923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.639923 (E_RNA) where: Base-Base interactions energy: -776.512 where: short stacking energy: -302.643 Base-Backbone interact. energy: -1.981 local terms energy: -289.146096 where: bonds (distance) C4'-P energy: -53.173 bonds (distance) P-C4' energy: -60.511 flat angles C4'-P-C4' energy: -57.875 flat angles P-C4'-P energy: -36.953 tors. eta vs tors. theta energy: -80.635 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: 6 ===================================== Write number: 274 Temperature: 0.964286 Total energy: -980.662997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.662997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.662997 (E_RNA) where: Base-Base interactions energy: -686.082 where: short stacking energy: -301.818 Base-Backbone interact. energy: -2.402 local terms energy: -292.178599 where: bonds (distance) C4'-P energy: -54.248 bonds (distance) P-C4' energy: -49.980 flat angles C4'-P-C4' energy: -66.127 flat angles P-C4'-P energy: -41.202 tors. eta vs tors. theta energy: -80.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.028571 Total energy: -842.707453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.707453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.707453 (E_RNA) where: Base-Base interactions energy: -569.289 where: short stacking energy: -237.219 Base-Backbone interact. energy: -1.277 local terms energy: -272.140637 where: bonds (distance) C4'-P energy: -52.676 bonds (distance) P-C4' energy: -62.409 flat angles C4'-P-C4' energy: -60.058 flat angles P-C4'-P energy: -40.439 tors. eta vs tors. theta energy: -56.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.092857 Total energy: -705.722067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.722067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.722067 (E_RNA) where: Base-Base interactions energy: -472.024 where: short stacking energy: -214.946 Base-Backbone interact. energy: -1.868 local terms energy: -231.829694 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -62.231 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.157143 Total energy: -615.179520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.179520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.179520 (E_RNA) where: Base-Base interactions energy: -389.052 where: short stacking energy: -171.213 Base-Backbone interact. energy: -1.926 local terms energy: -224.201334 where: bonds (distance) C4'-P energy: -58.367 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -49.229 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.221429 Total energy: -543.418770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.418770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.418770 (E_RNA) where: Base-Base interactions energy: -329.514 where: short stacking energy: -161.680 Base-Backbone interact. energy: -1.463 local terms energy: -212.441869 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -56.076 flat angles C4'-P-C4' energy: -52.966 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -28.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.285714 Total energy: -472.218091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.218091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.218091 (E_RNA) where: Base-Base interactions energy: -274.719 where: short stacking energy: -110.348 Base-Backbone interact. energy: -1.407 local terms energy: -196.092164 where: bonds (distance) C4'-P energy: -50.104 bonds (distance) P-C4' energy: -58.599 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -11.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -222.914991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.914991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.914991 (E_RNA) where: Base-Base interactions energy: -65.729 where: short stacking energy: -43.278 Base-Backbone interact. energy: 0.499 local terms energy: -158.176975 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -51.074 flat angles C4'-P-C4' energy: -45.545 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: 13.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1078.682797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.682797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.682797 (E_RNA) where: Base-Base interactions energy: -775.817 where: short stacking energy: -305.025 Base-Backbone interact. energy: -1.526 local terms energy: -301.339087 where: bonds (distance) C4'-P energy: -62.278 bonds (distance) P-C4' energy: -59.243 flat angles C4'-P-C4' energy: -60.281 flat angles P-C4'-P energy: -37.937 tors. eta vs tors. theta energy: -81.601 Dist. restrs. and SS energy: 0.000 (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: 275 Temperature: 0.964286 Total energy: -965.889979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.889979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.889979 (E_RNA) where: Base-Base interactions energy: -671.839 where: short stacking energy: -293.721 Base-Backbone interact. energy: 0.826 local terms energy: -294.877534 where: bonds (distance) C4'-P energy: -57.356 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -58.939 flat angles P-C4'-P energy: -48.115 tors. eta vs tors. theta energy: -77.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.028571 Total energy: -826.251774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.251774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.251774 (E_RNA) where: Base-Base interactions energy: -559.312 where: short stacking energy: -238.431 Base-Backbone interact. energy: -2.280 local terms energy: -264.659973 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -61.148 flat angles C4'-P-C4' energy: -55.405 flat angles P-C4'-P energy: -41.450 tors. eta vs tors. theta energy: -58.989 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: 4, replica: 5 ===================================== Write number: 275 Temperature: 1.092857 Total energy: -706.076602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.076602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.076602 (E_RNA) where: Base-Base interactions energy: -469.581 where: short stacking energy: -202.818 Base-Backbone interact. energy: -3.705 local terms energy: -232.789820 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -57.833 flat angles C4'-P-C4' energy: -66.402 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 0.000 (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: 275 Temperature: 1.157143 Total energy: -605.005186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.005186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.005186 (E_RNA) where: Base-Base interactions energy: -419.010 where: short stacking energy: -167.926 Base-Backbone interact. energy: -0.895 local terms energy: -185.099917 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -29.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.221429 Total energy: -560.461403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.461403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.461403 (E_RNA) where: Base-Base interactions energy: -336.799 where: short stacking energy: -168.835 Base-Backbone interact. energy: 0.864 local terms energy: -224.526050 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -54.053 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -43.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.285714 Total energy: -449.185146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.185146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.185146 (E_RNA) where: Base-Base interactions energy: -272.969 where: short stacking energy: -112.119 Base-Backbone interact. energy: -1.083 local terms energy: -175.133045 where: bonds (distance) C4'-P energy: -47.842 bonds (distance) P-C4' energy: -54.482 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -16.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -239.955656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.955656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.955656 (E_RNA) where: Base-Base interactions energy: -85.053 where: short stacking energy: -77.886 Base-Backbone interact. energy: -0.541 local terms energy: -157.046246 where: bonds (distance) C4'-P energy: -57.202 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: 7.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.684 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1079.917937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.917937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.917937 (E_RNA) where: Base-Base interactions energy: -775.713 where: short stacking energy: -307.427 Base-Backbone interact. energy: -1.671 local terms energy: -302.534570 where: bonds (distance) C4'-P energy: -59.837 bonds (distance) P-C4' energy: -63.282 flat angles C4'-P-C4' energy: -61.501 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -82.816 Dist. restrs. and SS energy: 0.000 (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: 276 Temperature: 0.964286 Total energy: -956.958725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.958725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.958725 (E_RNA) where: Base-Base interactions energy: -658.675 where: short stacking energy: -270.002 Base-Backbone interact. energy: -2.119 local terms energy: -296.164380 where: bonds (distance) C4'-P energy: -52.499 bonds (distance) P-C4' energy: -61.021 flat angles C4'-P-C4' energy: -60.612 flat angles P-C4'-P energy: -44.362 tors. eta vs tors. theta energy: -77.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.028571 Total energy: -814.616059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.616059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.616059 (E_RNA) where: Base-Base interactions energy: -568.115 where: short stacking energy: -229.385 Base-Backbone interact. energy: -3.052 local terms energy: -243.448751 where: bonds (distance) C4'-P energy: -51.804 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -57.567 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -53.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.092857 Total energy: -691.411271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.411271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.411271 (E_RNA) where: Base-Base interactions energy: -465.621 where: short stacking energy: -223.996 Base-Backbone interact. energy: -3.862 local terms energy: -221.928376 where: bonds (distance) C4'-P energy: -50.543 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -52.376 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -41.395 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: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.157143 Total energy: -598.839959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.839959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.839959 (E_RNA) where: Base-Base interactions energy: -393.849 where: short stacking energy: -164.374 Base-Backbone interact. energy: -1.550 local terms energy: -203.440919 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -57.819 flat angles C4'-P-C4' energy: -55.118 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -22.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.221429 Total energy: -570.255517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.255517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.255517 (E_RNA) where: Base-Base interactions energy: -354.260 where: short stacking energy: -167.777 Base-Backbone interact. energy: 0.735 local terms energy: -216.729841 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -45.300 flat angles C4'-P-C4' energy: -56.057 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.285714 Total energy: -486.904461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.904461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.904461 (E_RNA) where: Base-Base interactions energy: -298.172 where: short stacking energy: -152.436 Base-Backbone interact. energy: -2.337 local terms energy: -186.395685 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -28.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -249.056783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.056783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.056783 (E_RNA) where: Base-Base interactions energy: -117.907 where: short stacking energy: -64.058 Base-Backbone interact. energy: -0.097 local terms energy: -131.052418 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -54.680 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: 18.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1062.642205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.642205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.642205 (E_RNA) where: Base-Base interactions energy: -780.528 where: short stacking energy: -316.414 Base-Backbone interact. energy: -1.621 local terms energy: -280.493225 where: bonds (distance) C4'-P energy: -49.713 bonds (distance) P-C4' energy: -50.644 flat angles C4'-P-C4' energy: -58.456 flat angles P-C4'-P energy: -44.035 tors. eta vs tors. theta energy: -77.645 Dist. restrs. and SS energy: 0.000 (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: 277 Temperature: 0.964286 Total energy: -950.308493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.308493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.308493 (E_RNA) where: Base-Base interactions energy: -661.686 where: short stacking energy: -287.517 Base-Backbone interact. energy: -0.620 local terms energy: -288.002867 where: bonds (distance) C4'-P energy: -60.178 bonds (distance) P-C4' energy: -54.166 flat angles C4'-P-C4' energy: -58.252 flat angles P-C4'-P energy: -36.835 tors. eta vs tors. theta energy: -78.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.028571 Total energy: -809.410999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.410999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.410999 (E_RNA) where: Base-Base interactions energy: -546.619 where: short stacking energy: -226.064 Base-Backbone interact. energy: -0.689 local terms energy: -262.103100 where: bonds (distance) C4'-P energy: -47.740 bonds (distance) P-C4' energy: -57.616 flat angles C4'-P-C4' energy: -56.589 flat angles P-C4'-P energy: -42.115 tors. eta vs tors. theta energy: -58.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.092857 Total energy: -714.241676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.241676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.241676 (E_RNA) where: Base-Base interactions energy: -468.198 where: short stacking energy: -214.046 Base-Backbone interact. energy: -1.671 local terms energy: -244.373052 where: bonds (distance) C4'-P energy: -51.194 bonds (distance) P-C4' energy: -61.321 flat angles C4'-P-C4' energy: -53.301 flat angles P-C4'-P energy: -34.178 tors. eta vs tors. theta energy: -44.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.157143 Total energy: -590.110720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.110720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.110720 (E_RNA) where: Base-Base interactions energy: -374.324 where: short stacking energy: -160.650 Base-Backbone interact. energy: -0.295 local terms energy: -215.492109 where: bonds (distance) C4'-P energy: -58.911 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -51.864 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -26.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.221429 Total energy: -542.574840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.574840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.574840 (E_RNA) where: Base-Base interactions energy: -330.982 where: short stacking energy: -164.786 Base-Backbone interact. energy: -1.052 local terms energy: -210.540675 where: bonds (distance) C4'-P energy: -50.986 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.285714 Total energy: -439.203124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.203124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.203124 (E_RNA) where: Base-Base interactions energy: -249.378 where: short stacking energy: -123.815 Base-Backbone interact. energy: -2.786 local terms energy: -187.039336 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -62.263 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -9.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -270.673918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.673918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.673918 (E_RNA) where: Base-Base interactions energy: -131.054 where: short stacking energy: -84.632 Base-Backbone interact. energy: 1.471 local terms energy: -141.091382 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -51.637 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -6.362 tors. eta vs tors. theta energy: 3.240 Dist. restrs. and SS energy: 0.000 (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: 278 Temperature: 0.900000 Total energy: -1058.889146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.889146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.889146 (E_RNA) where: Base-Base interactions energy: -783.657 where: short stacking energy: -317.277 Base-Backbone interact. energy: -2.561 local terms energy: -272.671309 where: bonds (distance) C4'-P energy: -57.538 bonds (distance) P-C4' energy: -54.589 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -76.432 Dist. restrs. and SS energy: 0.000 (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: 278 Temperature: 0.964286 Total energy: -956.916014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.916014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.916014 (E_RNA) where: Base-Base interactions energy: -660.830 where: short stacking energy: -271.854 Base-Backbone interact. energy: -0.359 local terms energy: -295.726953 where: bonds (distance) C4'-P energy: -58.238 bonds (distance) P-C4' energy: -62.243 flat angles C4'-P-C4' energy: -55.797 flat angles P-C4'-P energy: -43.358 tors. eta vs tors. theta energy: -76.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.028571 Total energy: -836.494239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.494239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.494239 (E_RNA) where: Base-Base interactions energy: -570.278 where: short stacking energy: -237.915 Base-Backbone interact. energy: 1.293 local terms energy: -267.509616 where: bonds (distance) C4'-P energy: -60.384 bonds (distance) P-C4' energy: -58.395 flat angles C4'-P-C4' energy: -54.328 flat angles P-C4'-P energy: -35.120 tors. eta vs tors. theta energy: -59.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.092857 Total energy: -691.110888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.110888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.110888 (E_RNA) where: Base-Base interactions energy: -464.323 where: short stacking energy: -209.227 Base-Backbone interact. energy: -1.215 local terms energy: -225.572831 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -57.916 flat angles C4'-P-C4' energy: -57.770 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -42.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.157143 Total energy: -581.085877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.085877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.085877 (E_RNA) where: Base-Base interactions energy: -385.086 where: short stacking energy: -166.859 Base-Backbone interact. energy: -0.634 local terms energy: -195.366574 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -52.968 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: 0.000 (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: 278 Temperature: 1.221429 Total energy: -534.009207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.009207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.009207 (E_RNA) where: Base-Base interactions energy: -341.674 where: short stacking energy: -161.193 Base-Backbone interact. energy: -1.157 local terms energy: -191.178862 where: bonds (distance) C4'-P energy: -45.854 bonds (distance) P-C4' energy: -51.078 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -30.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.285714 Total energy: -425.809242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.809242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.809242 (E_RNA) where: Base-Base interactions energy: -255.569 where: short stacking energy: -127.615 Base-Backbone interact. energy: -0.050 local terms energy: -170.191061 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -54.901 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -9.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -311.455033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.455033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.455033 (E_RNA) where: Base-Base interactions energy: -132.607 where: short stacking energy: -92.112 Base-Backbone interact. energy: -0.453 local terms energy: -178.769368 where: bonds (distance) C4'-P energy: -47.376 bonds (distance) P-C4' energy: -54.111 flat angles C4'-P-C4' energy: -55.964 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -2.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1079.647345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.647345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.647345 (E_RNA) where: Base-Base interactions energy: -777.536 where: short stacking energy: -313.230 Base-Backbone interact. energy: -3.286 local terms energy: -298.825375 where: bonds (distance) C4'-P energy: -58.593 bonds (distance) P-C4' energy: -62.751 flat angles C4'-P-C4' energy: -57.264 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -84.327 Dist. restrs. and SS energy: 0.000 (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: 279 Temperature: 0.964286 Total energy: -951.329502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.329502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.329502 (E_RNA) where: Base-Base interactions energy: -666.051 where: short stacking energy: -290.571 Base-Backbone interact. energy: -2.359 local terms energy: -282.919141 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -54.322 flat angles C4'-P-C4' energy: -61.723 flat angles P-C4'-P energy: -41.788 tors. eta vs tors. theta energy: -77.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.028571 Total energy: -838.327008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.327008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.327008 (E_RNA) where: Base-Base interactions energy: -588.126 where: short stacking energy: -248.174 Base-Backbone interact. energy: -1.399 local terms energy: -248.802686 where: bonds (distance) C4'-P energy: -50.294 bonds (distance) P-C4' energy: -53.455 flat angles C4'-P-C4' energy: -50.016 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -60.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.092857 Total energy: -715.909888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.909888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.909888 (E_RNA) where: Base-Base interactions energy: -481.444 where: short stacking energy: -211.779 Base-Backbone interact. energy: 1.698 local terms energy: -236.163853 where: bonds (distance) C4'-P energy: -58.292 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -50.321 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 0.000 (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: 279 Temperature: 1.157143 Total energy: -584.428731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.428731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.428731 (E_RNA) where: Base-Base interactions energy: -392.161 where: short stacking energy: -158.376 Base-Backbone interact. energy: 0.995 local terms energy: -193.263265 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -50.628 flat angles C4'-P-C4' energy: -42.929 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -33.733 Dist. restrs. and SS energy: 0.000 (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: 279 Temperature: 1.221429 Total energy: -563.483488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.483488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.483488 (E_RNA) where: Base-Base interactions energy: -364.260 where: short stacking energy: -183.560 Base-Backbone interact. energy: -1.680 local terms energy: -197.543533 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -48.241 flat angles C4'-P-C4' energy: -45.462 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.285714 Total energy: -415.500040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.500040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.500040 (E_RNA) where: Base-Base interactions energy: -224.008 where: short stacking energy: -113.584 Base-Backbone interact. energy: 1.892 local terms energy: -193.384181 where: bonds (distance) C4'-P energy: -53.513 bonds (distance) P-C4' energy: -57.901 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -40.379 tors. eta vs tors. theta energy: -7.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -269.806247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.806247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.806247 (E_RNA) where: Base-Base interactions energy: -112.122 where: short stacking energy: -77.375 Base-Backbone interact. energy: 0.472 local terms energy: -158.156007 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -1.061 Dist. restrs. and SS energy: 0.000 (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: 280 Temperature: 0.900000 Total energy: -1087.680871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.680871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.680871 (E_RNA) where: Base-Base interactions energy: -782.293 where: short stacking energy: -310.542 Base-Backbone interact. energy: -1.917 local terms energy: -303.470664 where: bonds (distance) C4'-P energy: -54.675 bonds (distance) P-C4' energy: -59.272 flat angles C4'-P-C4' energy: -62.688 flat angles P-C4'-P energy: -42.362 tors. eta vs tors. theta energy: -84.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.964286 Total energy: -952.155942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.155942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.155942 (E_RNA) where: Base-Base interactions energy: -670.919 where: short stacking energy: -299.576 Base-Backbone interact. energy: -0.925 local terms energy: -280.312363 where: bonds (distance) C4'-P energy: -47.125 bonds (distance) P-C4' energy: -49.928 flat angles C4'-P-C4' energy: -57.802 flat angles P-C4'-P energy: -45.557 tors. eta vs tors. theta energy: -79.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.028571 Total energy: -840.708681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.708681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.708681 (E_RNA) where: Base-Base interactions energy: -578.547 where: short stacking energy: -253.732 Base-Backbone interact. energy: -1.145 local terms energy: -261.016845 where: bonds (distance) C4'-P energy: -54.657 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -55.252 flat angles P-C4'-P energy: -40.280 tors. eta vs tors. theta energy: -61.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.092857 Total energy: -715.285354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.285354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.285354 (E_RNA) where: Base-Base interactions energy: -488.940 where: short stacking energy: -198.257 Base-Backbone interact. energy: -0.280 local terms energy: -226.065537 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -60.774 flat angles C4'-P-C4' energy: -50.978 flat angles P-C4'-P energy: -39.210 tors. eta vs tors. theta energy: -30.936 Dist. restrs. and SS energy: 0.000 (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: 280 Temperature: 1.157143 Total energy: -593.055512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.055512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.055512 (E_RNA) where: Base-Base interactions energy: -366.495 where: short stacking energy: -172.414 Base-Backbone interact. energy: -0.664 local terms energy: -225.896093 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -52.738 flat angles C4'-P-C4' energy: -56.921 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -32.038 Dist. restrs. and SS energy: 0.000 (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: 280 Temperature: 1.221429 Total energy: -551.726093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.726093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.726093 (E_RNA) where: Base-Base interactions energy: -344.243 where: short stacking energy: -162.260 Base-Backbone interact. energy: -1.311 local terms energy: -206.172885 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -52.676 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.285714 Total energy: -431.825613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.825613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.825613 (E_RNA) where: Base-Base interactions energy: -252.765 where: short stacking energy: -136.295 Base-Backbone interact. energy: -0.977 local terms energy: -178.083303 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -50.863 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -15.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -249.620433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.620433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.620433 (E_RNA) where: Base-Base interactions energy: -98.102 where: short stacking energy: -59.986 Base-Backbone interact. energy: -0.934 local terms energy: -150.584813 where: bonds (distance) C4'-P energy: -50.279 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: 9.017 Dist. restrs. and SS energy: 0.000 (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: 281 Temperature: 0.900000 Total energy: -1058.466080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.466080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.466080 (E_RNA) where: Base-Base interactions energy: -766.448 where: short stacking energy: -300.535 Base-Backbone interact. energy: -2.223 local terms energy: -289.795259 where: bonds (distance) C4'-P energy: -57.120 bonds (distance) P-C4' energy: -59.774 flat angles C4'-P-C4' energy: -52.260 flat angles P-C4'-P energy: -43.414 tors. eta vs tors. theta energy: -77.227 Dist. restrs. and SS energy: 0.000 (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: 281 Temperature: 0.964286 Total energy: -914.812210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.812210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.812210 (E_RNA) where: Base-Base interactions energy: -628.361 where: short stacking energy: -265.137 Base-Backbone interact. energy: 1.170 local terms energy: -287.621176 where: bonds (distance) C4'-P energy: -60.178 bonds (distance) P-C4' energy: -54.968 flat angles C4'-P-C4' energy: -60.274 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -73.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.028571 Total energy: -843.746989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.746989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.746989 (E_RNA) where: Base-Base interactions energy: -590.504 where: short stacking energy: -244.476 Base-Backbone interact. energy: -0.779 local terms energy: -252.463971 where: bonds (distance) C4'-P energy: -54.170 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -58.981 flat angles P-C4'-P energy: -39.149 tors. eta vs tors. theta energy: -53.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.092857 Total energy: -710.300836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.300836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.300836 (E_RNA) where: Base-Base interactions energy: -468.875 where: short stacking energy: -195.511 Base-Backbone interact. energy: -1.646 local terms energy: -239.779589 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -51.594 flat angles C4'-P-C4' energy: -60.411 flat angles P-C4'-P energy: -44.516 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: 0.000 (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: 281 Temperature: 1.157143 Total energy: -585.747204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.747204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.747204 (E_RNA) where: Base-Base interactions energy: -373.499 where: short stacking energy: -168.196 Base-Backbone interact. energy: 0.148 local terms energy: -212.396758 where: bonds (distance) C4'-P energy: -64.518 bonds (distance) P-C4' energy: -51.409 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -23.818 Dist. restrs. and SS energy: 0.000 (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: 281 Temperature: 1.221429 Total energy: -588.917688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.917688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.917688 (E_RNA) where: Base-Base interactions energy: -393.488 where: short stacking energy: -170.798 Base-Backbone interact. energy: 0.063 local terms energy: -195.492502 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -56.429 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -31.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.285714 Total energy: -427.420564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.420564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.420564 (E_RNA) where: Base-Base interactions energy: -255.385 where: short stacking energy: -123.040 Base-Backbone interact. energy: -0.553 local terms energy: -171.482401 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -52.098 flat angles C4'-P-C4' energy: -42.959 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -20.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -264.263747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.263747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.263747 (E_RNA) where: Base-Base interactions energy: -123.098 where: short stacking energy: -84.731 Base-Backbone interact. energy: 1.026 local terms energy: -142.191346 where: bonds (distance) C4'-P energy: -51.353 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: 13.802 Dist. restrs. and SS energy: 0.000 (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: 282 Temperature: 0.900000 Total energy: -1054.466760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.466760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.466760 (E_RNA) where: Base-Base interactions energy: -765.046 where: short stacking energy: -306.290 Base-Backbone interact. energy: -1.684 local terms energy: -287.736335 where: bonds (distance) C4'-P energy: -57.165 bonds (distance) P-C4' energy: -58.254 flat angles C4'-P-C4' energy: -51.129 flat angles P-C4'-P energy: -41.440 tors. eta vs tors. theta energy: -79.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.964286 Total energy: -946.715108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.715108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.715108 (E_RNA) where: Base-Base interactions energy: -669.556 where: short stacking energy: -287.458 Base-Backbone interact. energy: -0.090 local terms energy: -277.068966 where: bonds (distance) C4'-P energy: -56.432 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -60.267 flat angles P-C4'-P energy: -39.093 tors. eta vs tors. theta energy: -72.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.028571 Total energy: -829.707781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.707781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.707781 (E_RNA) where: Base-Base interactions energy: -575.586 where: short stacking energy: -248.546 Base-Backbone interact. energy: -0.107 local terms energy: -254.015310 where: bonds (distance) C4'-P energy: -51.241 bonds (distance) P-C4' energy: -56.575 flat angles C4'-P-C4' energy: -51.823 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -59.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.092857 Total energy: -729.649910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.649910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.649910 (E_RNA) where: Base-Base interactions energy: -474.768 where: short stacking energy: -211.684 Base-Backbone interact. energy: -0.625 local terms energy: -254.256903 where: bonds (distance) C4'-P energy: -51.513 bonds (distance) P-C4' energy: -56.685 flat angles C4'-P-C4' energy: -56.966 flat angles P-C4'-P energy: -41.076 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.157143 Total energy: -611.913661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.913661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.913661 (E_RNA) where: Base-Base interactions energy: -418.268 where: short stacking energy: -186.004 Base-Backbone interact. energy: 0.051 local terms energy: -193.697492 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -49.304 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.221429 Total energy: -595.153840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.153840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.153840 (E_RNA) where: Base-Base interactions energy: -393.217 where: short stacking energy: -169.161 Base-Backbone interact. energy: -0.986 local terms energy: -200.949977 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -52.729 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.285714 Total energy: -438.912591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.912591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.912591 (E_RNA) where: Base-Base interactions energy: -253.526 where: short stacking energy: -115.010 Base-Backbone interact. energy: -2.747 local terms energy: -182.639698 where: bonds (distance) C4'-P energy: -51.883 bonds (distance) P-C4' energy: -54.988 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -11.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -244.209635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.209635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.209635 (E_RNA) where: Base-Base interactions energy: -105.464 where: short stacking energy: -70.435 Base-Backbone interact. energy: 0.680 local terms energy: -139.425731 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -41.113 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: 13.486 Dist. restrs. and SS energy: 0.000 (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: 283 Temperature: 0.900000 Total energy: -1058.261816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.261816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.261816 (E_RNA) where: Base-Base interactions energy: -754.600 where: short stacking energy: -313.784 Base-Backbone interact. energy: -3.347 local terms energy: -300.314992 where: bonds (distance) C4'-P energy: -58.949 bonds (distance) P-C4' energy: -54.068 flat angles C4'-P-C4' energy: -65.727 flat angles P-C4'-P energy: -38.861 tors. eta vs tors. theta energy: -82.710 Dist. restrs. and SS energy: 0.000 (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: 283 Temperature: 0.964286 Total energy: -915.726103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.726103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.726103 (E_RNA) where: Base-Base interactions energy: -645.191 where: short stacking energy: -267.355 Base-Backbone interact. energy: -0.307 local terms energy: -270.228270 where: bonds (distance) C4'-P energy: -52.714 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -62.530 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -70.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.028571 Total energy: -824.353557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.353557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.353557 (E_RNA) where: Base-Base interactions energy: -561.306 where: short stacking energy: -241.113 Base-Backbone interact. energy: -1.637 local terms energy: -261.410244 where: bonds (distance) C4'-P energy: -54.368 bonds (distance) P-C4' energy: -51.605 flat angles C4'-P-C4' energy: -63.748 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -61.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.092857 Total energy: -709.781109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.781109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.781109 (E_RNA) where: Base-Base interactions energy: -479.984 where: short stacking energy: -207.458 Base-Backbone interact. energy: 0.565 local terms energy: -230.361992 where: bonds (distance) C4'-P energy: -54.623 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -47.009 flat angles P-C4'-P energy: -37.180 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.157143 Total energy: -599.490770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.490770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.490770 (E_RNA) where: Base-Base interactions energy: -389.869 where: short stacking energy: -185.942 Base-Backbone interact. energy: 0.397 local terms energy: -210.018596 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -60.903 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.221429 Total energy: -598.804610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.804610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.804610 (E_RNA) where: Base-Base interactions energy: -378.755 where: short stacking energy: -171.054 Base-Backbone interact. energy: 2.388 local terms energy: -222.437863 where: bonds (distance) C4'-P energy: -50.181 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -54.851 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.285714 Total energy: -461.734278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.734278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.734278 (E_RNA) where: Base-Base interactions energy: -270.679 where: short stacking energy: -145.029 Base-Backbone interact. energy: 0.481 local terms energy: -191.536769 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -54.272 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -27.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -325.779616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.779616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.779616 (E_RNA) where: Base-Base interactions energy: -164.503 where: short stacking energy: -88.081 Base-Backbone interact. energy: -0.482 local terms energy: -160.794927 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -49.274 flat angles C4'-P-C4' energy: -53.228 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: 7.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1080.312018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.312018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.312018 (E_RNA) where: Base-Base interactions energy: -773.457 where: short stacking energy: -305.582 Base-Backbone interact. energy: -2.005 local terms energy: -304.849451 where: bonds (distance) C4'-P energy: -57.854 bonds (distance) P-C4' energy: -56.901 flat angles C4'-P-C4' energy: -64.345 flat angles P-C4'-P energy: -42.449 tors. eta vs tors. theta energy: -83.301 Dist. restrs. and SS energy: 0.000 (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: 284 Temperature: 0.964286 Total energy: -921.524658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.524658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.524658 (E_RNA) where: Base-Base interactions energy: -639.594 where: short stacking energy: -270.717 Base-Backbone interact. energy: -1.204 local terms energy: -280.726636 where: bonds (distance) C4'-P energy: -49.016 bonds (distance) P-C4' energy: -59.489 flat angles C4'-P-C4' energy: -59.161 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -81.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.028571 Total energy: -830.350391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.350391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.350391 (E_RNA) where: Base-Base interactions energy: -575.921 where: short stacking energy: -239.641 Base-Backbone interact. energy: 1.105 local terms energy: -255.533863 where: bonds (distance) C4'-P energy: -57.231 bonds (distance) P-C4' energy: -50.921 flat angles C4'-P-C4' energy: -46.488 flat angles P-C4'-P energy: -37.676 tors. eta vs tors. theta energy: -63.218 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: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.092857 Total energy: -715.284478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.284478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.284478 (E_RNA) where: Base-Base interactions energy: -474.088 where: short stacking energy: -201.569 Base-Backbone interact. energy: 3.996 local terms energy: -245.193195 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -61.278 flat angles P-C4'-P energy: -42.097 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.157143 Total energy: -610.742912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.742912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.742912 (E_RNA) where: Base-Base interactions energy: -390.525 where: short stacking energy: -182.100 Base-Backbone interact. energy: -0.617 local terms energy: -219.600126 where: bonds (distance) C4'-P energy: -43.336 bonds (distance) P-C4' energy: -52.116 flat angles C4'-P-C4' energy: -49.997 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.221429 Total energy: -566.647777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.647777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.647777 (E_RNA) where: Base-Base interactions energy: -355.221 where: short stacking energy: -150.417 Base-Backbone interact. energy: 0.536 local terms energy: -211.963149 where: bonds (distance) C4'-P energy: -58.966 bonds (distance) P-C4' energy: -54.342 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -31.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.285714 Total energy: -464.268494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.268494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.268494 (E_RNA) where: Base-Base interactions energy: -266.228 where: short stacking energy: -128.781 Base-Backbone interact. energy: -0.863 local terms energy: -197.176802 where: bonds (distance) C4'-P energy: -59.332 bonds (distance) P-C4' energy: -50.992 flat angles C4'-P-C4' energy: -49.767 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -19.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -303.755502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.755502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.755502 (E_RNA) where: Base-Base interactions energy: -147.404 where: short stacking energy: -74.583 Base-Backbone interact. energy: 1.244 local terms energy: -157.595696 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -57.028 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: 4.597 Dist. restrs. and SS energy: 0.000 (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: 285 Temperature: 0.900000 Total energy: -1062.889519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.889519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.889519 (E_RNA) where: Base-Base interactions energy: -760.532 where: short stacking energy: -305.854 Base-Backbone interact. energy: -1.816 local terms energy: -300.541611 where: bonds (distance) C4'-P energy: -56.488 bonds (distance) P-C4' energy: -56.583 flat angles C4'-P-C4' energy: -65.656 flat angles P-C4'-P energy: -42.093 tors. eta vs tors. theta energy: -79.721 Dist. restrs. and SS energy: 0.000 (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: 285 Temperature: 0.964286 Total energy: -929.368927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.368927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.368927 (E_RNA) where: Base-Base interactions energy: -645.208 where: short stacking energy: -271.961 Base-Backbone interact. energy: -1.188 local terms energy: -282.972487 where: bonds (distance) C4'-P energy: -49.716 bonds (distance) P-C4' energy: -60.905 flat angles C4'-P-C4' energy: -65.392 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -71.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.028571 Total energy: -845.524654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.524654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.524654 (E_RNA) where: Base-Base interactions energy: -589.765 where: short stacking energy: -240.811 Base-Backbone interact. energy: -0.876 local terms energy: -254.884066 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -58.574 flat angles C4'-P-C4' energy: -62.675 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -58.635 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: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.092857 Total energy: -697.008211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.008211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.008211 (E_RNA) where: Base-Base interactions energy: -459.096 where: short stacking energy: -201.559 Base-Backbone interact. energy: -1.702 local terms energy: -236.209771 where: bonds (distance) C4'-P energy: -53.893 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -51.197 flat angles P-C4'-P energy: -35.617 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.157143 Total energy: -599.545772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.545772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.545772 (E_RNA) where: Base-Base interactions energy: -382.587 where: short stacking energy: -179.375 Base-Backbone interact. energy: -1.450 local terms energy: -215.509248 where: bonds (distance) C4'-P energy: -56.289 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -45.657 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.221429 Total energy: -581.646058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.646058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.646058 (E_RNA) where: Base-Base interactions energy: -368.963 where: short stacking energy: -165.692 Base-Backbone interact. energy: -0.710 local terms energy: -211.973617 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -37.861 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.285714 Total energy: -459.211716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.211716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.211716 (E_RNA) where: Base-Base interactions energy: -266.944 where: short stacking energy: -136.723 Base-Backbone interact. energy: -1.048 local terms energy: -191.220030 where: bonds (distance) C4'-P energy: -52.962 bonds (distance) P-C4' energy: -53.676 flat angles C4'-P-C4' energy: -38.607 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -22.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -241.654007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.654007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.654007 (E_RNA) where: Base-Base interactions energy: -99.103 where: short stacking energy: -59.760 Base-Backbone interact. energy: 2.600 local terms energy: -145.150900 where: bonds (distance) C4'-P energy: -46.806 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: 15.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1059.543756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.543756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.543756 (E_RNA) where: Base-Base interactions energy: -768.168 where: short stacking energy: -302.503 Base-Backbone interact. energy: -1.841 local terms energy: -289.534477 where: bonds (distance) C4'-P energy: -55.744 bonds (distance) P-C4' energy: -55.001 flat angles C4'-P-C4' energy: -60.312 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -79.866 Dist. restrs. and SS energy: 0.000 (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: 286 Temperature: 0.964286 Total energy: -948.843618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.843618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.843618 (E_RNA) where: Base-Base interactions energy: -662.105 where: short stacking energy: -280.403 Base-Backbone interact. energy: -0.611 local terms energy: -286.127897 where: bonds (distance) C4'-P energy: -57.249 bonds (distance) P-C4' energy: -58.778 flat angles C4'-P-C4' energy: -55.672 flat angles P-C4'-P energy: -36.262 tors. eta vs tors. theta energy: -78.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.028571 Total energy: -854.280719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.280719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.280719 (E_RNA) where: Base-Base interactions energy: -595.768 where: short stacking energy: -262.861 Base-Backbone interact. energy: -2.496 local terms energy: -256.016447 where: bonds (distance) C4'-P energy: -51.987 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -55.189 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -65.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.092857 Total energy: -679.666973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.666973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.666973 (E_RNA) where: Base-Base interactions energy: -450.205 where: short stacking energy: -210.693 Base-Backbone interact. energy: -1.672 local terms energy: -227.789959 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -61.223 flat angles C4'-P-C4' energy: -57.227 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.157143 Total energy: -607.721586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.721586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.721586 (E_RNA) where: Base-Base interactions energy: -379.447 where: short stacking energy: -180.164 Base-Backbone interact. energy: -1.137 local terms energy: -227.138139 where: bonds (distance) C4'-P energy: -52.564 bonds (distance) P-C4' energy: -54.144 flat angles C4'-P-C4' energy: -53.246 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -36.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.221429 Total energy: -510.933845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.933845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.933845 (E_RNA) where: Base-Base interactions energy: -314.781 where: short stacking energy: -138.510 Base-Backbone interact. energy: -1.500 local terms energy: -194.652965 where: bonds (distance) C4'-P energy: -52.282 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -39.590 tors. eta vs tors. theta energy: -12.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.285714 Total energy: -462.000973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.000973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.000973 (E_RNA) where: Base-Base interactions energy: -269.699 where: short stacking energy: -128.118 Base-Backbone interact. energy: 2.745 local terms energy: -195.046581 where: bonds (distance) C4'-P energy: -48.414 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -21.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -222.552200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.552200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.552200 (E_RNA) where: Base-Base interactions energy: -81.671 where: short stacking energy: -65.478 Base-Backbone interact. energy: 2.743 local terms energy: -143.624319 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -56.375 flat angles C4'-P-C4' energy: -48.300 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: 17.248 Dist. restrs. and SS energy: 0.000 (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: 287 Temperature: 0.900000 Total energy: -1040.640833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.640833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.640833 (E_RNA) where: Base-Base interactions energy: -763.530 where: short stacking energy: -303.420 Base-Backbone interact. energy: -1.557 local terms energy: -275.553863 where: bonds (distance) C4'-P energy: -53.746 bonds (distance) P-C4' energy: -51.046 flat angles C4'-P-C4' energy: -56.514 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -79.528 Dist. restrs. and SS energy: 0.000 (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: 287 Temperature: 0.964286 Total energy: -939.880380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.880380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.880380 (E_RNA) where: Base-Base interactions energy: -645.960 where: short stacking energy: -274.993 Base-Backbone interact. energy: -1.184 local terms energy: -292.736097 where: bonds (distance) C4'-P energy: -60.212 bonds (distance) P-C4' energy: -59.461 flat angles C4'-P-C4' energy: -59.711 flat angles P-C4'-P energy: -38.007 tors. eta vs tors. theta energy: -75.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.028571 Total energy: -871.817409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.817409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.817409 (E_RNA) where: Base-Base interactions energy: -616.455 where: short stacking energy: -262.853 Base-Backbone interact. energy: -0.463 local terms energy: -254.898638 where: bonds (distance) C4'-P energy: -52.763 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -53.726 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -64.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.092857 Total energy: -650.829904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.829904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.829904 (E_RNA) where: Base-Base interactions energy: -424.633 where: short stacking energy: -185.341 Base-Backbone interact. energy: -1.475 local terms energy: -224.722065 where: bonds (distance) C4'-P energy: -56.081 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -51.538 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -33.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.157143 Total energy: -617.732487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.732487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.732487 (E_RNA) where: Base-Base interactions energy: -399.303 where: short stacking energy: -187.867 Base-Backbone interact. energy: 1.138 local terms energy: -219.567848 where: bonds (distance) C4'-P energy: -52.063 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -52.543 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -36.826 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: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.221429 Total energy: -494.471409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.471409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.471409 (E_RNA) where: Base-Base interactions energy: -306.505 where: short stacking energy: -140.286 Base-Backbone interact. energy: -0.221 local terms energy: -187.745901 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -62.767 flat angles C4'-P-C4' energy: -50.813 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -12.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.285714 Total energy: -480.671176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.671176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.671176 (E_RNA) where: Base-Base interactions energy: -283.300 where: short stacking energy: -126.689 Base-Backbone interact. energy: -0.275 local terms energy: -197.096036 where: bonds (distance) C4'-P energy: -53.539 bonds (distance) P-C4' energy: -52.772 flat angles C4'-P-C4' energy: -54.600 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -9.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -248.169843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.169843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.169843 (E_RNA) where: Base-Base interactions energy: -111.474 where: short stacking energy: -74.558 Base-Backbone interact. energy: -0.242 local terms energy: -136.453831 where: bonds (distance) C4'-P energy: -50.371 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: 15.860 Dist. restrs. and SS energy: 0.000 (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: 288 Temperature: 0.900000 Total energy: -1062.369798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.369798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.369798 (E_RNA) where: Base-Base interactions energy: -762.221 where: short stacking energy: -308.912 Base-Backbone interact. energy: -1.964 local terms energy: -298.185285 where: bonds (distance) C4'-P energy: -55.903 bonds (distance) P-C4' energy: -57.655 flat angles C4'-P-C4' energy: -63.756 flat angles P-C4'-P energy: -46.245 tors. eta vs tors. theta energy: -74.627 Dist. restrs. and SS energy: 0.000 (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: 288 Temperature: 0.964286 Total energy: -958.950589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.950589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.950589 (E_RNA) where: Base-Base interactions energy: -658.975 where: short stacking energy: -300.876 Base-Backbone interact. energy: -0.847 local terms energy: -299.128043 where: bonds (distance) C4'-P energy: -65.162 bonds (distance) P-C4' energy: -55.742 flat angles C4'-P-C4' energy: -62.739 flat angles P-C4'-P energy: -37.206 tors. eta vs tors. theta energy: -78.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.028571 Total energy: -855.253246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.253246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.253246 (E_RNA) where: Base-Base interactions energy: -599.963 where: short stacking energy: -260.658 Base-Backbone interact. energy: 0.029 local terms energy: -255.319371 where: bonds (distance) C4'-P energy: -46.779 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -55.670 flat angles P-C4'-P energy: -41.524 tors. eta vs tors. theta energy: -63.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.092857 Total energy: -699.173872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.173872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.173872 (E_RNA) where: Base-Base interactions energy: -455.566 where: short stacking energy: -188.779 Base-Backbone interact. energy: -0.749 local terms energy: -242.858572 where: bonds (distance) C4'-P energy: -49.918 bonds (distance) P-C4' energy: -58.485 flat angles C4'-P-C4' energy: -61.028 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.157143 Total energy: -628.997531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.997531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.997531 (E_RNA) where: Base-Base interactions energy: -385.194 where: short stacking energy: -198.448 Base-Backbone interact. energy: -1.206 local terms energy: -242.596720 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -61.214 flat angles C4'-P-C4' energy: -58.649 flat angles P-C4'-P energy: -40.300 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.221429 Total energy: -520.868939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.868939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.868939 (E_RNA) where: Base-Base interactions energy: -307.778 where: short stacking energy: -143.892 Base-Backbone interact. energy: 0.247 local terms energy: -213.338048 where: bonds (distance) C4'-P energy: -43.734 bonds (distance) P-C4' energy: -58.351 flat angles C4'-P-C4' energy: -57.707 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.285714 Total energy: -454.018580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.018580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.018580 (E_RNA) where: Base-Base interactions energy: -283.693 where: short stacking energy: -131.689 Base-Backbone interact. energy: -0.650 local terms energy: -169.675773 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -54.055 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -15.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -231.956543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.956543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.956543 (E_RNA) where: Base-Base interactions energy: -100.636 where: short stacking energy: -68.300 Base-Backbone interact. energy: 2.404 local terms energy: -133.725074 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: 13.538 Dist. restrs. and SS energy: 0.000 (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: 289 Temperature: 0.900000 Total energy: -1071.472557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.472557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.472557 (E_RNA) where: Base-Base interactions energy: -777.263 where: short stacking energy: -309.327 Base-Backbone interact. energy: -2.657 local terms energy: -291.552503 where: bonds (distance) C4'-P energy: -49.660 bonds (distance) P-C4' energy: -55.487 flat angles C4'-P-C4' energy: -64.190 flat angles P-C4'-P energy: -42.514 tors. eta vs tors. theta energy: -79.701 Dist. restrs. and SS energy: 0.000 (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: 289 Temperature: 0.964286 Total energy: -959.869242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.869242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.869242 (E_RNA) where: Base-Base interactions energy: -676.539 where: short stacking energy: -302.711 Base-Backbone interact. energy: 1.268 local terms energy: -284.598371 where: bonds (distance) C4'-P energy: -51.532 bonds (distance) P-C4' energy: -55.690 flat angles C4'-P-C4' energy: -61.361 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -82.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.028571 Total energy: -877.881151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.881151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.881151 (E_RNA) where: Base-Base interactions energy: -617.675 where: short stacking energy: -272.782 Base-Backbone interact. energy: -0.761 local terms energy: -259.445704 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -54.107 flat angles C4'-P-C4' energy: -56.596 flat angles P-C4'-P energy: -35.169 tors. eta vs tors. theta energy: -67.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.092857 Total energy: -684.503201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.503201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.503201 (E_RNA) where: Base-Base interactions energy: -441.015 where: short stacking energy: -195.296 Base-Backbone interact. energy: -1.103 local terms energy: -242.385057 where: bonds (distance) C4'-P energy: -49.469 bonds (distance) P-C4' energy: -56.115 flat angles C4'-P-C4' energy: -52.438 flat angles P-C4'-P energy: -43.579 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.157143 Total energy: -589.266554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.266554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.266554 (E_RNA) where: Base-Base interactions energy: -359.891 where: short stacking energy: -168.043 Base-Backbone interact. energy: 0.294 local terms energy: -229.669613 where: bonds (distance) C4'-P energy: -55.434 bonds (distance) P-C4' energy: -57.353 flat angles C4'-P-C4' energy: -55.945 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -27.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.221429 Total energy: -525.305538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.305538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.305538 (E_RNA) where: Base-Base interactions energy: -320.998 where: short stacking energy: -163.534 Base-Backbone interact. energy: -0.032 local terms energy: -204.274929 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -56.407 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -28.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.285714 Total energy: -456.770971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.770971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.770971 (E_RNA) where: Base-Base interactions energy: -274.471 where: short stacking energy: -137.978 Base-Backbone interact. energy: -0.510 local terms energy: -181.790013 where: bonds (distance) C4'-P energy: -49.663 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -48.596 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -23.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -233.101933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.101933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.101933 (E_RNA) where: Base-Base interactions energy: -83.854 where: short stacking energy: -78.667 Base-Backbone interact. energy: -0.434 local terms energy: -148.920492 where: bonds (distance) C4'-P energy: -46.053 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: 9.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1081.266713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.266713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.266713 (E_RNA) where: Base-Base interactions energy: -771.343 where: short stacking energy: -301.210 Base-Backbone interact. energy: -3.235 local terms energy: -306.688944 where: bonds (distance) C4'-P energy: -55.405 bonds (distance) P-C4' energy: -61.630 flat angles C4'-P-C4' energy: -65.366 flat angles P-C4'-P energy: -43.921 tors. eta vs tors. theta energy: -80.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.964286 Total energy: -938.085040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.085040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.085040 (E_RNA) where: Base-Base interactions energy: -644.476 where: short stacking energy: -289.713 Base-Backbone interact. energy: -0.726 local terms energy: -292.882952 where: bonds (distance) C4'-P energy: -56.488 bonds (distance) P-C4' energy: -62.918 flat angles C4'-P-C4' energy: -57.669 flat angles P-C4'-P energy: -40.618 tors. eta vs tors. theta energy: -75.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.028571 Total energy: -876.797296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.797296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.797296 (E_RNA) where: Base-Base interactions energy: -621.066 where: short stacking energy: -270.387 Base-Backbone interact. energy: 0.485 local terms energy: -256.216302 where: bonds (distance) C4'-P energy: -49.696 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -58.269 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -64.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.092857 Total energy: -684.003065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.003065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.003065 (E_RNA) where: Base-Base interactions energy: -451.019 where: short stacking energy: -197.364 Base-Backbone interact. energy: 1.889 local terms energy: -234.873779 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -56.788 flat angles C4'-P-C4' energy: -54.726 flat angles P-C4'-P energy: -41.371 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 0.000 (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: 290 Temperature: 1.157143 Total energy: -580.334084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.334084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.334084 (E_RNA) where: Base-Base interactions energy: -359.125 where: short stacking energy: -177.814 Base-Backbone interact. energy: -1.276 local terms energy: -219.932920 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -54.241 flat angles C4'-P-C4' energy: -62.006 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -26.393 Dist. restrs. and SS energy: 0.000 (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: 290 Temperature: 1.221429 Total energy: -557.242983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.242983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.242983 (E_RNA) where: Base-Base interactions energy: -350.451 where: short stacking energy: -172.662 Base-Backbone interact. energy: -0.400 local terms energy: -206.391877 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -52.589 flat angles C4'-P-C4' energy: -55.534 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -23.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.285714 Total energy: -463.931580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.931580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.931580 (E_RNA) where: Base-Base interactions energy: -268.432 where: short stacking energy: -133.852 Base-Backbone interact. energy: -1.063 local terms energy: -194.437037 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -57.612 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -17.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -256.885094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.885094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.885094 (E_RNA) where: Base-Base interactions energy: -107.577 where: short stacking energy: -68.812 Base-Backbone interact. energy: -0.154 local terms energy: -149.153544 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -53.737 flat angles C4'-P-C4' energy: -37.921 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: 13.810 Dist. restrs. and SS energy: 0.000 (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: 291 Temperature: 0.900000 Total energy: -1083.194839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.194839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.194839 (E_RNA) where: Base-Base interactions energy: -773.181 where: short stacking energy: -309.754 Base-Backbone interact. energy: -0.498 local terms energy: -309.516030 where: bonds (distance) C4'-P energy: -59.996 bonds (distance) P-C4' energy: -51.923 flat angles C4'-P-C4' energy: -63.907 flat angles P-C4'-P energy: -50.290 tors. eta vs tors. theta energy: -83.400 Dist. restrs. and SS energy: 0.000 (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: 291 Temperature: 0.964286 Total energy: -954.587995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.587995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.587995 (E_RNA) where: Base-Base interactions energy: -662.348 where: short stacking energy: -283.784 Base-Backbone interact. energy: -1.054 local terms energy: -291.185883 where: bonds (distance) C4'-P energy: -55.645 bonds (distance) P-C4' energy: -51.774 flat angles C4'-P-C4' energy: -62.481 flat angles P-C4'-P energy: -42.091 tors. eta vs tors. theta energy: -79.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.028571 Total energy: -887.275535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.275535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.275535 (E_RNA) where: Base-Base interactions energy: -602.473 where: short stacking energy: -268.572 Base-Backbone interact. energy: -0.552 local terms energy: -284.250593 where: bonds (distance) C4'-P energy: -59.629 bonds (distance) P-C4' energy: -58.015 flat angles C4'-P-C4' energy: -60.907 flat angles P-C4'-P energy: -41.558 tors. eta vs tors. theta energy: -64.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.092857 Total energy: -717.996350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.996350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.996350 (E_RNA) where: Base-Base interactions energy: -460.373 where: short stacking energy: -201.624 Base-Backbone interact. energy: -1.887 local terms energy: -255.736537 where: bonds (distance) C4'-P energy: -62.775 bonds (distance) P-C4' energy: -51.949 flat angles C4'-P-C4' energy: -55.355 flat angles P-C4'-P energy: -42.476 tors. eta vs tors. theta energy: -43.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.157143 Total energy: -548.770252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.770252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.770252 (E_RNA) where: Base-Base interactions energy: -354.898 where: short stacking energy: -179.110 Base-Backbone interact. energy: -1.706 local terms energy: -192.165462 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -53.189 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -20.956 Dist. restrs. and SS energy: 0.000 (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: 291 Temperature: 1.221429 Total energy: -581.914102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.914102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.914102 (E_RNA) where: Base-Base interactions energy: -382.249 where: short stacking energy: -162.395 Base-Backbone interact. energy: -0.812 local terms energy: -199.790663 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -55.518 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.285714 Total energy: -460.832514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.832514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.832514 (E_RNA) where: Base-Base interactions energy: -274.080 where: short stacking energy: -138.332 Base-Backbone interact. energy: -2.544 local terms energy: -184.208592 where: bonds (distance) C4'-P energy: -39.741 bonds (distance) P-C4' energy: -45.923 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -6.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -258.076502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.076502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.076502 (E_RNA) where: Base-Base interactions energy: -109.849 where: short stacking energy: -65.160 Base-Backbone interact. energy: -0.436 local terms energy: -148.845371 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -56.137 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: 9.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1066.354208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.354208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.354208 (E_RNA) where: Base-Base interactions energy: -770.869 where: short stacking energy: -302.562 Base-Backbone interact. energy: -1.403 local terms energy: -294.082474 where: bonds (distance) C4'-P energy: -55.103 bonds (distance) P-C4' energy: -52.631 flat angles C4'-P-C4' energy: -64.016 flat angles P-C4'-P energy: -45.947 tors. eta vs tors. theta energy: -76.385 Dist. restrs. and SS energy: 0.000 (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: 292 Temperature: 0.964286 Total energy: -954.532583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.532583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.532583 (E_RNA) where: Base-Base interactions energy: -669.618 where: short stacking energy: -286.769 Base-Backbone interact. energy: -1.286 local terms energy: -283.628839 where: bonds (distance) C4'-P energy: -54.011 bonds (distance) P-C4' energy: -54.409 flat angles C4'-P-C4' energy: -62.800 flat angles P-C4'-P energy: -38.513 tors. eta vs tors. theta energy: -73.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.028571 Total energy: -907.564637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.564637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.564637 (E_RNA) where: Base-Base interactions energy: -629.571 where: short stacking energy: -283.184 Base-Backbone interact. energy: -0.889 local terms energy: -277.104358 where: bonds (distance) C4'-P energy: -46.867 bonds (distance) P-C4' energy: -56.518 flat angles C4'-P-C4' energy: -62.354 flat angles P-C4'-P energy: -39.663 tors. eta vs tors. theta energy: -71.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.092857 Total energy: -717.356328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.356328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.356328 (E_RNA) where: Base-Base interactions energy: -466.478 where: short stacking energy: -201.358 Base-Backbone interact. energy: -1.687 local terms energy: -249.191419 where: bonds (distance) C4'-P energy: -52.637 bonds (distance) P-C4' energy: -55.792 flat angles C4'-P-C4' energy: -60.218 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.157143 Total energy: -597.372166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.372166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.372166 (E_RNA) where: Base-Base interactions energy: -382.701 where: short stacking energy: -171.798 Base-Backbone interact. energy: -0.804 local terms energy: -213.866767 where: bonds (distance) C4'-P energy: -50.086 bonds (distance) P-C4' energy: -50.313 flat angles C4'-P-C4' energy: -56.445 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -26.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.221429 Total energy: -532.094310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.094310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.094310 (E_RNA) where: Base-Base interactions energy: -335.018 where: short stacking energy: -156.296 Base-Backbone interact. energy: 2.541 local terms energy: -199.616830 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -54.868 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -20.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.285714 Total energy: -477.735074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.735074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.735074 (E_RNA) where: Base-Base interactions energy: -290.360 where: short stacking energy: -126.111 Base-Backbone interact. energy: 4.131 local terms energy: -191.506362 where: bonds (distance) C4'-P energy: -51.881 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -16.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -244.407314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.407314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.407314 (E_RNA) where: Base-Base interactions energy: -102.032 where: short stacking energy: -69.371 Base-Backbone interact. energy: -0.571 local terms energy: -141.804108 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: 11.796 Dist. restrs. and SS energy: 0.000 (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: 293 Temperature: 0.900000 Total energy: -1077.123536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.123536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.123536 (E_RNA) where: Base-Base interactions energy: -767.859 where: short stacking energy: -307.420 Base-Backbone interact. energy: -0.918 local terms energy: -308.346486 where: bonds (distance) C4'-P energy: -57.600 bonds (distance) P-C4' energy: -68.331 flat angles C4'-P-C4' energy: -63.268 flat angles P-C4'-P energy: -46.218 tors. eta vs tors. theta energy: -72.929 Dist. restrs. and SS energy: 0.000 (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: 293 Temperature: 0.964286 Total energy: -937.553657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.553657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.553657 (E_RNA) where: Base-Base interactions energy: -658.988 where: short stacking energy: -277.145 Base-Backbone interact. energy: -1.451 local terms energy: -277.114360 where: bonds (distance) C4'-P energy: -54.858 bonds (distance) P-C4' energy: -59.042 flat angles C4'-P-C4' energy: -48.253 flat angles P-C4'-P energy: -40.860 tors. eta vs tors. theta energy: -74.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.028571 Total energy: -889.744584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.744584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.744584 (E_RNA) where: Base-Base interactions energy: -620.153 where: short stacking energy: -279.269 Base-Backbone interact. energy: -1.248 local terms energy: -268.343620 where: bonds (distance) C4'-P energy: -47.767 bonds (distance) P-C4' energy: -59.388 flat angles C4'-P-C4' energy: -54.760 flat angles P-C4'-P energy: -39.934 tors. eta vs tors. theta energy: -66.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.092857 Total energy: -755.815883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.815883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.815883 (E_RNA) where: Base-Base interactions energy: -512.544 where: short stacking energy: -214.046 Base-Backbone interact. energy: -1.935 local terms energy: -241.336392 where: bonds (distance) C4'-P energy: -56.321 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -55.934 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -52.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.157143 Total energy: -619.852645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.852645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.852645 (E_RNA) where: Base-Base interactions energy: -401.399 where: short stacking energy: -185.514 Base-Backbone interact. energy: -0.582 local terms energy: -218.429879 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -42.200 flat angles C4'-P-C4' energy: -56.760 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -40.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.221429 Total energy: -537.995693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.995693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.995693 (E_RNA) where: Base-Base interactions energy: -341.335 where: short stacking energy: -153.126 Base-Backbone interact. energy: 4.316 local terms energy: -200.976351 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -57.083 flat angles C4'-P-C4' energy: -54.598 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -26.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.285714 Total energy: -454.546571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.546571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.546571 (E_RNA) where: Base-Base interactions energy: -278.184 where: short stacking energy: -125.368 Base-Backbone interact. energy: -2.203 local terms energy: -174.159248 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -49.144 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -11.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -227.758660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.758660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.758660 (E_RNA) where: Base-Base interactions energy: -102.155 where: short stacking energy: -99.433 Base-Backbone interact. energy: 3.647 local terms energy: -129.250438 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -40.576 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: 8.812 Dist. restrs. and SS energy: 0.000 (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: 294 Temperature: 0.900000 Total energy: -1070.808267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.808267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.808267 (E_RNA) where: Base-Base interactions energy: -769.427 where: short stacking energy: -309.619 Base-Backbone interact. energy: -2.003 local terms energy: -299.377496 where: bonds (distance) C4'-P energy: -51.818 bonds (distance) P-C4' energy: -66.855 flat angles C4'-P-C4' energy: -62.844 flat angles P-C4'-P energy: -40.570 tors. eta vs tors. theta energy: -77.290 Dist. restrs. and SS energy: 0.000 (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: 294 Temperature: 0.964286 Total energy: -955.024507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.024507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.024507 (E_RNA) where: Base-Base interactions energy: -664.607 where: short stacking energy: -275.264 Base-Backbone interact. energy: 0.344 local terms energy: -290.762042 where: bonds (distance) C4'-P energy: -61.255 bonds (distance) P-C4' energy: -52.346 flat angles C4'-P-C4' energy: -59.999 flat angles P-C4'-P energy: -41.973 tors. eta vs tors. theta energy: -75.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.028571 Total energy: -887.566402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.566402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.566402 (E_RNA) where: Base-Base interactions energy: -614.130 where: short stacking energy: -265.594 Base-Backbone interact. energy: 0.645 local terms energy: -274.081206 where: bonds (distance) C4'-P energy: -54.383 bonds (distance) P-C4' energy: -53.219 flat angles C4'-P-C4' energy: -59.655 flat angles P-C4'-P energy: -37.943 tors. eta vs tors. theta energy: -68.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.092857 Total energy: -720.575352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.575352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.575352 (E_RNA) where: Base-Base interactions energy: -492.604 where: short stacking energy: -205.890 Base-Backbone interact. energy: -1.280 local terms energy: -226.690920 where: bonds (distance) C4'-P energy: -48.475 bonds (distance) P-C4' energy: -54.069 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.157143 Total energy: -578.674949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.674949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.674949 (E_RNA) where: Base-Base interactions energy: -362.524 where: short stacking energy: -176.966 Base-Backbone interact. energy: -0.834 local terms energy: -215.316819 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -54.315 flat angles P-C4'-P energy: -36.736 tors. eta vs tors. theta energy: -35.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.221429 Total energy: -521.866201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.866201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.866201 (E_RNA) where: Base-Base interactions energy: -334.521 where: short stacking energy: -145.886 Base-Backbone interact. energy: -0.789 local terms energy: -186.556191 where: bonds (distance) C4'-P energy: -50.812 bonds (distance) P-C4' energy: -55.148 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -16.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.285714 Total energy: -489.701185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.701185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.701185 (E_RNA) where: Base-Base interactions energy: -292.533 where: short stacking energy: -148.995 Base-Backbone interact. energy: -1.939 local terms energy: -195.229103 where: bonds (distance) C4'-P energy: -53.175 bonds (distance) P-C4' energy: -58.643 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -13.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -250.066754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.066754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.066754 (E_RNA) where: Base-Base interactions energy: -108.424 where: short stacking energy: -96.340 Base-Backbone interact. energy: 1.958 local terms energy: -143.600909 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -54.853 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: 4.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1086.960857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.960857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.960857 (E_RNA) where: Base-Base interactions energy: -774.854 where: short stacking energy: -309.900 Base-Backbone interact. energy: -3.804 local terms energy: -308.302518 where: bonds (distance) C4'-P energy: -53.224 bonds (distance) P-C4' energy: -63.570 flat angles C4'-P-C4' energy: -66.871 flat angles P-C4'-P energy: -42.778 tors. eta vs tors. theta energy: -81.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.964286 Total energy: -900.362901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.362901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.362901 (E_RNA) where: Base-Base interactions energy: -620.006 where: short stacking energy: -272.347 Base-Backbone interact. energy: -2.718 local terms energy: -277.638910 where: bonds (distance) C4'-P energy: -53.785 bonds (distance) P-C4' energy: -55.570 flat angles C4'-P-C4' energy: -66.844 flat angles P-C4'-P energy: -40.265 tors. eta vs tors. theta energy: -61.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.028571 Total energy: -955.649160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.649160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.649160 (E_RNA) where: Base-Base interactions energy: -668.501 where: short stacking energy: -293.375 Base-Backbone interact. energy: -1.287 local terms energy: -285.860639 where: bonds (distance) C4'-P energy: -50.495 bonds (distance) P-C4' energy: -50.447 flat angles C4'-P-C4' energy: -61.011 flat angles P-C4'-P energy: -40.297 tors. eta vs tors. theta energy: -83.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.092857 Total energy: -719.649089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.649089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.649089 (E_RNA) where: Base-Base interactions energy: -487.646 where: short stacking energy: -206.903 Base-Backbone interact. energy: -1.814 local terms energy: -230.189701 where: bonds (distance) C4'-P energy: -54.452 bonds (distance) P-C4' energy: -54.021 flat angles C4'-P-C4' energy: -58.644 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.157143 Total energy: -613.278779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.278779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.278779 (E_RNA) where: Base-Base interactions energy: -372.774 where: short stacking energy: -193.129 Base-Backbone interact. energy: 1.381 local terms energy: -241.885946 where: bonds (distance) C4'-P energy: -50.631 bonds (distance) P-C4' energy: -51.581 flat angles C4'-P-C4' energy: -57.459 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.221429 Total energy: -517.527880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.527880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.527880 (E_RNA) where: Base-Base interactions energy: -302.628 where: short stacking energy: -136.470 Base-Backbone interact. energy: -1.823 local terms energy: -213.077746 where: bonds (distance) C4'-P energy: -53.859 bonds (distance) P-C4' energy: -59.758 flat angles C4'-P-C4' energy: -53.328 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -10.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.285714 Total energy: -487.166615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.166615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.166615 (E_RNA) where: Base-Base interactions energy: -289.432 where: short stacking energy: -141.343 Base-Backbone interact. energy: -3.464 local terms energy: -194.270810 where: bonds (distance) C4'-P energy: -51.542 bonds (distance) P-C4' energy: -56.233 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -19.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -247.265445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.265445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.265445 (E_RNA) where: Base-Base interactions energy: -93.721 where: short stacking energy: -85.765 Base-Backbone interact. energy: 1.012 local terms energy: -154.555759 where: bonds (distance) C4'-P energy: -58.415 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: 4.667 Dist. restrs. and SS energy: 0.000 (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: 296 Temperature: 0.900000 Total energy: -1084.719226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.719226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.719226 (E_RNA) where: Base-Base interactions energy: -775.997 where: short stacking energy: -319.399 Base-Backbone interact. energy: -3.678 local terms energy: -305.044281 where: bonds (distance) C4'-P energy: -50.352 bonds (distance) P-C4' energy: -63.345 flat angles C4'-P-C4' energy: -67.977 flat angles P-C4'-P energy: -42.946 tors. eta vs tors. theta energy: -80.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.964286 Total energy: -887.094914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.094914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.094914 (E_RNA) where: Base-Base interactions energy: -611.749 where: short stacking energy: -262.475 Base-Backbone interact. energy: 0.295 local terms energy: -275.641308 where: bonds (distance) C4'-P energy: -63.921 bonds (distance) P-C4' energy: -50.391 flat angles C4'-P-C4' energy: -56.411 flat angles P-C4'-P energy: -45.835 tors. eta vs tors. theta energy: -59.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.028571 Total energy: -959.824497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.824497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.824497 (E_RNA) where: Base-Base interactions energy: -662.632 where: short stacking energy: -298.134 Base-Backbone interact. energy: -1.577 local terms energy: -295.615832 where: bonds (distance) C4'-P energy: -53.924 bonds (distance) P-C4' energy: -56.676 flat angles C4'-P-C4' energy: -58.721 flat angles P-C4'-P energy: -42.038 tors. eta vs tors. theta energy: -84.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.092857 Total energy: -727.033027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.033027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.033027 (E_RNA) where: Base-Base interactions energy: -487.408 where: short stacking energy: -227.588 Base-Backbone interact. energy: -0.157 local terms energy: -239.467472 where: bonds (distance) C4'-P energy: -47.715 bonds (distance) P-C4' energy: -50.802 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -39.780 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.000 (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: 296 Temperature: 1.157143 Total energy: -548.468696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.468696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.468696 (E_RNA) where: Base-Base interactions energy: -354.604 where: short stacking energy: -171.508 Base-Backbone interact. energy: 0.777 local terms energy: -194.641036 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -51.523 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -21.967 Dist. restrs. and SS energy: 0.000 (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: 296 Temperature: 1.221429 Total energy: -577.798096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.798096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.798096 (E_RNA) where: Base-Base interactions energy: -347.562 where: short stacking energy: -165.696 Base-Backbone interact. energy: -0.316 local terms energy: -229.920870 where: bonds (distance) C4'-P energy: -49.945 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -53.530 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -44.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.285714 Total energy: -453.851571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.851571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.851571 (E_RNA) where: Base-Base interactions energy: -263.384 where: short stacking energy: -119.556 Base-Backbone interact. energy: -1.072 local terms energy: -189.395571 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -53.236 flat angles C4'-P-C4' energy: -55.322 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -9.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -213.589559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.589559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.589559 (E_RNA) where: Base-Base interactions energy: -80.950 where: short stacking energy: -63.291 Base-Backbone interact. energy: -0.679 local terms energy: -131.960933 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: 14.706 Dist. restrs. and SS energy: 0.000 (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: 297 Temperature: 0.900000 Total energy: -1058.407428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.407428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.407428 (E_RNA) where: Base-Base interactions energy: -757.229 where: short stacking energy: -305.776 Base-Backbone interact. energy: -1.356 local terms energy: -299.821719 where: bonds (distance) C4'-P energy: -57.002 bonds (distance) P-C4' energy: -59.521 flat angles C4'-P-C4' energy: -60.022 flat angles P-C4'-P energy: -42.216 tors. eta vs tors. theta energy: -81.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.964286 Total energy: -910.673790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.673790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.673790 (E_RNA) where: Base-Base interactions energy: -639.768 where: short stacking energy: -278.232 Base-Backbone interact. energy: 1.635 local terms energy: -272.540220 where: bonds (distance) C4'-P energy: -57.273 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -60.428 flat angles P-C4'-P energy: -42.204 tors. eta vs tors. theta energy: -65.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.028571 Total energy: -942.909968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.909968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.909968 (E_RNA) where: Base-Base interactions energy: -650.790 where: short stacking energy: -287.228 Base-Backbone interact. energy: -1.065 local terms energy: -291.054821 where: bonds (distance) C4'-P energy: -57.032 bonds (distance) P-C4' energy: -52.287 flat angles C4'-P-C4' energy: -65.594 flat angles P-C4'-P energy: -38.243 tors. eta vs tors. theta energy: -77.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.092857 Total energy: -743.419802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.419802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.419802 (E_RNA) where: Base-Base interactions energy: -492.942 where: short stacking energy: -215.870 Base-Backbone interact. energy: -0.947 local terms energy: -249.530259 where: bonds (distance) C4'-P energy: -54.551 bonds (distance) P-C4' energy: -60.846 flat angles C4'-P-C4' energy: -54.674 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -44.167 Dist. restrs. and SS energy: 0.000 (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: 297 Temperature: 1.157143 Total energy: -575.692917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.692917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.692917 (E_RNA) where: Base-Base interactions energy: -355.626 where: short stacking energy: -172.010 Base-Backbone interact. energy: -0.306 local terms energy: -219.761101 where: bonds (distance) C4'-P energy: -52.880 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -56.400 flat angles P-C4'-P energy: -37.132 tors. eta vs tors. theta energy: -29.974 Dist. restrs. and SS energy: 0.000 (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: 297 Temperature: 1.221429 Total energy: -579.810739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.810739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.810739 (E_RNA) where: Base-Base interactions energy: -369.868 where: short stacking energy: -181.449 Base-Backbone interact. energy: -0.631 local terms energy: -209.721468 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -51.410 flat angles C4'-P-C4' energy: -56.794 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -29.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.285714 Total energy: -521.980505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.980505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.980505 (E_RNA) where: Base-Base interactions energy: -326.932 where: short stacking energy: -142.723 Base-Backbone interact. energy: -1.152 local terms energy: -193.896224 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -45.936 flat angles C4'-P-C4' energy: -50.928 flat angles P-C4'-P energy: -24.273 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: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -272.402161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.402161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.402161 (E_RNA) where: Base-Base interactions energy: -115.404 where: short stacking energy: -79.548 Base-Backbone interact. energy: -2.983 local terms energy: -154.015628 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: 4.637 Dist. restrs. and SS energy: 0.000 (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: 298 Temperature: 0.900000 Total energy: -1072.228210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.228210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.228210 (E_RNA) where: Base-Base interactions energy: -766.311 where: short stacking energy: -312.906 Base-Backbone interact. energy: -2.022 local terms energy: -303.894967 where: bonds (distance) C4'-P energy: -63.635 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -65.130 flat angles P-C4'-P energy: -48.894 tors. eta vs tors. theta energy: -78.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.964286 Total energy: -913.094666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.094666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.094666 (E_RNA) where: Base-Base interactions energy: -642.516 where: short stacking energy: -271.470 Base-Backbone interact. energy: -1.522 local terms energy: -269.055968 where: bonds (distance) C4'-P energy: -54.883 bonds (distance) P-C4' energy: -51.482 flat angles C4'-P-C4' energy: -59.907 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -69.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.028571 Total energy: -939.409047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.409047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.409047 (E_RNA) where: Base-Base interactions energy: -664.713 where: short stacking energy: -306.639 Base-Backbone interact. energy: -3.159 local terms energy: -271.536944 where: bonds (distance) C4'-P energy: -41.580 bonds (distance) P-C4' energy: -58.565 flat angles C4'-P-C4' energy: -62.443 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -74.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.092857 Total energy: -753.978636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.978636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.978636 (E_RNA) where: Base-Base interactions energy: -494.599 where: short stacking energy: -222.439 Base-Backbone interact. energy: -0.013 local terms energy: -259.366884 where: bonds (distance) C4'-P energy: -58.096 bonds (distance) P-C4' energy: -57.409 flat angles C4'-P-C4' energy: -60.737 flat angles P-C4'-P energy: -42.790 tors. eta vs tors. theta energy: -40.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.157143 Total energy: -597.274683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.274683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.274683 (E_RNA) where: Base-Base interactions energy: -369.951 where: short stacking energy: -184.745 Base-Backbone interact. energy: -1.040 local terms energy: -226.283168 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -57.902 flat angles C4'-P-C4' energy: -57.349 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.221429 Total energy: -524.483225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.483225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.483225 (E_RNA) where: Base-Base interactions energy: -336.257 where: short stacking energy: -171.728 Base-Backbone interact. energy: -1.306 local terms energy: -186.919558 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -55.043 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -18.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.285714 Total energy: -480.067795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.067795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.067795 (E_RNA) where: Base-Base interactions energy: -297.200 where: short stacking energy: -149.781 Base-Backbone interact. energy: -1.631 local terms energy: -181.237334 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -47.710 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -255.463778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.463778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.463778 (E_RNA) where: Base-Base interactions energy: -94.514 where: short stacking energy: -76.423 Base-Backbone interact. energy: -0.600 local terms energy: -160.349898 where: bonds (distance) C4'-P energy: -46.736 bonds (distance) P-C4' energy: -56.295 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: 10.708 Dist. restrs. and SS energy: 0.000 (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: 299 Temperature: 0.900000 Total energy: -1066.263144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.263144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.263144 (E_RNA) where: Base-Base interactions energy: -765.932 where: short stacking energy: -313.375 Base-Backbone interact. energy: -1.862 local terms energy: -298.469286 where: bonds (distance) C4'-P energy: -58.258 bonds (distance) P-C4' energy: -54.708 flat angles C4'-P-C4' energy: -61.959 flat angles P-C4'-P energy: -46.488 tors. eta vs tors. theta energy: -77.056 Dist. restrs. and SS energy: 0.000 (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: 299 Temperature: 0.964286 Total energy: -958.063435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.063435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.063435 (E_RNA) where: Base-Base interactions energy: -658.029 where: short stacking energy: -299.625 Base-Backbone interact. energy: -4.767 local terms energy: -295.267646 where: bonds (distance) C4'-P energy: -56.031 bonds (distance) P-C4' energy: -56.882 flat angles C4'-P-C4' energy: -61.736 flat angles P-C4'-P energy: -38.795 tors. eta vs tors. theta energy: -81.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.028571 Total energy: -915.146481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.146481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.146481 (E_RNA) where: Base-Base interactions energy: -644.441 where: short stacking energy: -273.403 Base-Backbone interact. energy: -1.525 local terms energy: -269.181434 where: bonds (distance) C4'-P energy: -53.512 bonds (distance) P-C4' energy: -53.601 flat angles C4'-P-C4' energy: -59.913 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -69.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.092857 Total energy: -771.009328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.009328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.009328 (E_RNA) where: Base-Base interactions energy: -522.577 where: short stacking energy: -223.298 Base-Backbone interact. energy: -0.810 local terms energy: -247.623106 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -57.276 flat angles C4'-P-C4' energy: -45.658 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -59.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.157143 Total energy: -615.817542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.817542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.817542 (E_RNA) where: Base-Base interactions energy: -396.772 where: short stacking energy: -198.236 Base-Backbone interact. energy: -2.232 local terms energy: -217.359472 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -52.285 flat angles P-C4'-P energy: -40.132 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.221429 Total energy: -495.165922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.165922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.165922 (E_RNA) where: Base-Base interactions energy: -314.835 where: short stacking energy: -147.354 Base-Backbone interact. energy: -2.024 local terms energy: -178.306928 where: bonds (distance) C4'-P energy: -52.702 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -46.423 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -10.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.285714 Total energy: -498.725854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.725854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.725854 (E_RNA) where: Base-Base interactions energy: -305.713 where: short stacking energy: -145.598 Base-Backbone interact. energy: 2.283 local terms energy: -195.295610 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -54.054 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -30.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -221.627650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.627650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.627650 (E_RNA) where: Base-Base interactions energy: -88.808 where: short stacking energy: -55.437 Base-Backbone interact. energy: -0.757 local terms energy: -132.062615 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -56.026 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: 29.078 Dist. restrs. and SS energy: 0.000 (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: 300 Temperature: 0.900000 Total energy: -1054.605451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.605451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.605451 (E_RNA) where: Base-Base interactions energy: -753.835 where: short stacking energy: -302.209 Base-Backbone interact. energy: -2.741 local terms energy: -298.028905 where: bonds (distance) C4'-P energy: -55.630 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -64.882 flat angles P-C4'-P energy: -45.860 tors. eta vs tors. theta energy: -79.841 Dist. restrs. and SS energy: 0.000 (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: 300 Temperature: 0.964286 Total energy: -932.450240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.450240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.450240 (E_RNA) where: Base-Base interactions energy: -639.935 where: short stacking energy: -289.975 Base-Backbone interact. energy: -1.036 local terms energy: -291.479414 where: bonds (distance) C4'-P energy: -51.705 bonds (distance) P-C4' energy: -59.035 flat angles C4'-P-C4' energy: -61.645 flat angles P-C4'-P energy: -37.964 tors. eta vs tors. theta energy: -81.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.028571 Total energy: -879.735381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.735381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.735381 (E_RNA) where: Base-Base interactions energy: -615.083 where: short stacking energy: -269.195 Base-Backbone interact. energy: 2.100 local terms energy: -266.751555 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -58.300 flat angles C4'-P-C4' energy: -65.013 flat angles P-C4'-P energy: -39.369 tors. eta vs tors. theta energy: -62.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.092857 Total energy: -775.845951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.845951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.845951 (E_RNA) where: Base-Base interactions energy: -528.131 where: short stacking energy: -240.446 Base-Backbone interact. energy: -0.561 local terms energy: -247.153357 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -57.503 flat angles C4'-P-C4' energy: -57.759 flat angles P-C4'-P energy: -37.690 tors. eta vs tors. theta energy: -57.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.157143 Total energy: -657.873396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.873396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.873396 (E_RNA) where: Base-Base interactions energy: -415.193 where: short stacking energy: -201.409 Base-Backbone interact. energy: -2.391 local terms energy: -240.289628 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -54.156 flat angles C4'-P-C4' energy: -66.532 flat angles P-C4'-P energy: -34.283 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.221429 Total energy: -520.421609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.421609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.421609 (E_RNA) where: Base-Base interactions energy: -318.671 where: short stacking energy: -149.420 Base-Backbone interact. energy: -0.994 local terms energy: -200.755857 where: bonds (distance) C4'-P energy: -53.691 bonds (distance) P-C4' energy: -57.049 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -20.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.285714 Total energy: -465.347226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.347226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.347226 (E_RNA) where: Base-Base interactions energy: -271.509 where: short stacking energy: -128.145 Base-Backbone interact. energy: 0.283 local terms energy: -194.121890 where: bonds (distance) C4'-P energy: -51.079 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -49.739 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -14.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -228.868502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.868502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.868502 (E_RNA) where: Base-Base interactions energy: -81.290 where: short stacking energy: -61.780 Base-Backbone interact. energy: -2.436 local terms energy: -145.142705 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -55.019 flat angles C4'-P-C4' energy: -39.216 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: 7.135 Dist. restrs. and SS energy: 0.000 (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: 301 Temperature: 0.900000 Total energy: -1044.358763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.358763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.358763 (E_RNA) where: Base-Base interactions energy: -758.135 where: short stacking energy: -301.429 Base-Backbone interact. energy: -2.621 local terms energy: -283.602507 where: bonds (distance) C4'-P energy: -50.944 bonds (distance) P-C4' energy: -58.568 flat angles C4'-P-C4' energy: -49.656 flat angles P-C4'-P energy: -46.114 tors. eta vs tors. theta energy: -78.320 Dist. restrs. and SS energy: 0.000 (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: 301 Temperature: 0.964286 Total energy: -948.308742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.308742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.308742 (E_RNA) where: Base-Base interactions energy: -648.811 where: short stacking energy: -294.459 Base-Backbone interact. energy: -1.089 local terms energy: -298.408721 where: bonds (distance) C4'-P energy: -54.202 bonds (distance) P-C4' energy: -56.738 flat angles C4'-P-C4' energy: -62.913 flat angles P-C4'-P energy: -41.701 tors. eta vs tors. theta energy: -82.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.028571 Total energy: -859.021192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.021192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.021192 (E_RNA) where: Base-Base interactions energy: -589.974 where: short stacking energy: -254.366 Base-Backbone interact. energy: 0.337 local terms energy: -269.383906 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -67.210 flat angles C4'-P-C4' energy: -62.862 flat angles P-C4'-P energy: -43.781 tors. eta vs tors. theta energy: -53.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.092857 Total energy: -811.060182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.060182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.060182 (E_RNA) where: Base-Base interactions energy: -549.687 where: short stacking energy: -250.475 Base-Backbone interact. energy: -0.869 local terms energy: -260.504348 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -49.548 flat angles C4'-P-C4' energy: -59.401 flat angles P-C4'-P energy: -43.516 tors. eta vs tors. theta energy: -66.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.157143 Total energy: -637.670872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.670872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.670872 (E_RNA) where: Base-Base interactions energy: -417.652 where: short stacking energy: -206.829 Base-Backbone interact. energy: 4.180 local terms energy: -224.199111 where: bonds (distance) C4'-P energy: -50.233 bonds (distance) P-C4' energy: -51.057 flat angles C4'-P-C4' energy: -49.318 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.221429 Total energy: -510.389340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.389340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.389340 (E_RNA) where: Base-Base interactions energy: -314.651 where: short stacking energy: -152.816 Base-Backbone interact. energy: -2.320 local terms energy: -193.417851 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -51.177 flat angles C4'-P-C4' energy: -53.401 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: -16.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.285714 Total energy: -441.018439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.018439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.018439 (E_RNA) where: Base-Base interactions energy: -265.871 where: short stacking energy: -134.295 Base-Backbone interact. energy: 3.272 local terms energy: -178.418978 where: bonds (distance) C4'-P energy: -39.001 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -48.745 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -18.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -218.691500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.691500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.691500 (E_RNA) where: Base-Base interactions energy: -75.739 where: short stacking energy: -68.374 Base-Backbone interact. energy: 0.697 local terms energy: -143.649470 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -50.393 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: 11.974 Dist. restrs. and SS energy: 0.000 (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: 302 Temperature: 0.900000 Total energy: -1059.359776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.359776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.359776 (E_RNA) where: Base-Base interactions energy: -752.836 where: short stacking energy: -295.991 Base-Backbone interact. energy: -2.538 local terms energy: -303.985749 where: bonds (distance) C4'-P energy: -55.151 bonds (distance) P-C4' energy: -57.792 flat angles C4'-P-C4' energy: -64.476 flat angles P-C4'-P energy: -49.396 tors. eta vs tors. theta energy: -77.169 Dist. restrs. and SS energy: 0.000 (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: 302 Temperature: 0.964286 Total energy: -962.208800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.208800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.208800 (E_RNA) where: Base-Base interactions energy: -668.820 where: short stacking energy: -309.130 Base-Backbone interact. energy: 0.117 local terms energy: -293.506560 where: bonds (distance) C4'-P energy: -52.870 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -64.017 flat angles P-C4'-P energy: -44.967 tors. eta vs tors. theta energy: -80.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.028571 Total energy: -865.398971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.398971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.398971 (E_RNA) where: Base-Base interactions energy: -603.516 where: short stacking energy: -247.979 Base-Backbone interact. energy: 0.089 local terms energy: -261.971872 where: bonds (distance) C4'-P energy: -62.159 bonds (distance) P-C4' energy: -52.983 flat angles C4'-P-C4' energy: -56.406 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -59.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.092857 Total energy: -777.746873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.746873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.746873 (E_RNA) where: Base-Base interactions energy: -520.414 where: short stacking energy: -238.713 Base-Backbone interact. energy: -0.971 local terms energy: -256.361764 where: bonds (distance) C4'-P energy: -59.194 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -36.094 tors. eta vs tors. theta energy: -59.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.157143 Total energy: -639.335389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.335389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.335389 (E_RNA) where: Base-Base interactions energy: -404.659 where: short stacking energy: -208.732 Base-Backbone interact. energy: 1.126 local terms energy: -235.802998 where: bonds (distance) C4'-P energy: -57.979 bonds (distance) P-C4' energy: -56.556 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.221429 Total energy: -536.711765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.711765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.711765 (E_RNA) where: Base-Base interactions energy: -327.880 where: short stacking energy: -170.574 Base-Backbone interact. energy: 1.452 local terms energy: -210.283701 where: bonds (distance) C4'-P energy: -52.252 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -37.129 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.285714 Total energy: -461.321817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.321817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.321817 (E_RNA) where: Base-Base interactions energy: -286.246 where: short stacking energy: -138.754 Base-Backbone interact. energy: 1.014 local terms energy: -176.089455 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -48.144 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -21.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -221.874995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.874995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.874995 (E_RNA) where: Base-Base interactions energy: -89.800 where: short stacking energy: -72.751 Base-Backbone interact. energy: 1.626 local terms energy: -133.701458 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -53.727 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: 14.324 Dist. restrs. and SS energy: 0.000 (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: 303 Temperature: 0.900000 Total energy: -1081.431390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.431390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.431390 (E_RNA) where: Base-Base interactions energy: -776.994 where: short stacking energy: -313.418 Base-Backbone interact. energy: -3.361 local terms energy: -301.076044 where: bonds (distance) C4'-P energy: -52.559 bonds (distance) P-C4' energy: -61.980 flat angles C4'-P-C4' energy: -59.692 flat angles P-C4'-P energy: -46.030 tors. eta vs tors. theta energy: -80.815 Dist. restrs. and SS energy: 0.000 (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: 303 Temperature: 0.964286 Total energy: -939.030940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.030940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.030940 (E_RNA) where: Base-Base interactions energy: -666.237 where: short stacking energy: -303.440 Base-Backbone interact. energy: -1.278 local terms energy: -271.516902 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -59.898 flat angles P-C4'-P energy: -47.056 tors. eta vs tors. theta energy: -76.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.028571 Total energy: -884.777081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.777081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.777081 (E_RNA) where: Base-Base interactions energy: -624.584 where: short stacking energy: -258.596 Base-Backbone interact. energy: -0.828 local terms energy: -259.365084 where: bonds (distance) C4'-P energy: -50.242 bonds (distance) P-C4' energy: -57.859 flat angles C4'-P-C4' energy: -55.756 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -65.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.092857 Total energy: -779.114034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.114034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.114034 (E_RNA) where: Base-Base interactions energy: -535.746 where: short stacking energy: -272.013 Base-Backbone interact. energy: 0.524 local terms energy: -243.891544 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -55.377 flat angles P-C4'-P energy: -38.756 tors. eta vs tors. theta energy: -56.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.157143 Total energy: -568.448492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.448492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.448492 (E_RNA) where: Base-Base interactions energy: -367.112 where: short stacking energy: -167.141 Base-Backbone interact. energy: -1.098 local terms energy: -200.238999 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -50.963 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -34.050 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.221429 Total energy: -510.947988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.947988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.947988 (E_RNA) where: Base-Base interactions energy: -305.214 where: short stacking energy: -146.371 Base-Backbone interact. energy: -0.197 local terms energy: -205.536306 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -56.858 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -35.975 tors. eta vs tors. theta energy: -21.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.285714 Total energy: -494.704914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.704914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.704914 (E_RNA) where: Base-Base interactions energy: -298.509 where: short stacking energy: -136.121 Base-Backbone interact. energy: -1.747 local terms energy: -194.448787 where: bonds (distance) C4'-P energy: -52.419 bonds (distance) P-C4' energy: -59.953 flat angles C4'-P-C4' energy: -47.196 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -15.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -220.251495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.251495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.251495 (E_RNA) where: Base-Base interactions energy: -72.700 where: short stacking energy: -53.147 Base-Backbone interact. energy: 1.419 local terms energy: -148.969923 where: bonds (distance) C4'-P energy: -51.715 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -37.765 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: 13.657 Dist. restrs. and SS energy: 0.000 (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: 304 Temperature: 0.900000 Total energy: -1057.089965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.089965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.089965 (E_RNA) where: Base-Base interactions energy: -758.249 where: short stacking energy: -304.807 Base-Backbone interact. energy: -3.381 local terms energy: -295.459887 where: bonds (distance) C4'-P energy: -53.078 bonds (distance) P-C4' energy: -63.874 flat angles C4'-P-C4' energy: -59.312 flat angles P-C4'-P energy: -42.426 tors. eta vs tors. theta energy: -76.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.964286 Total energy: -972.544371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.544371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.544371 (E_RNA) where: Base-Base interactions energy: -674.614 where: short stacking energy: -318.753 Base-Backbone interact. energy: -2.298 local terms energy: -295.632870 where: bonds (distance) C4'-P energy: -50.434 bonds (distance) P-C4' energy: -54.846 flat angles C4'-P-C4' energy: -62.567 flat angles P-C4'-P energy: -40.721 tors. eta vs tors. theta energy: -87.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.028571 Total energy: -895.076350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.076350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.076350 (E_RNA) where: Base-Base interactions energy: -639.375 where: short stacking energy: -266.418 Base-Backbone interact. energy: 2.460 local terms energy: -258.161603 where: bonds (distance) C4'-P energy: -57.628 bonds (distance) P-C4' energy: -52.012 flat angles C4'-P-C4' energy: -58.152 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -58.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.092857 Total energy: -793.926864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.926864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.926864 (E_RNA) where: Base-Base interactions energy: -543.037 where: short stacking energy: -265.637 Base-Backbone interact. energy: -0.893 local terms energy: -249.996383 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -53.943 flat angles C4'-P-C4' energy: -61.374 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -63.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.157143 Total energy: -596.743770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.743770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.743770 (E_RNA) where: Base-Base interactions energy: -371.710 where: short stacking energy: -177.420 Base-Backbone interact. energy: -1.217 local terms energy: -223.816433 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -54.566 flat angles P-C4'-P energy: -39.413 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.221429 Total energy: -480.057642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.057642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.057642 (E_RNA) where: Base-Base interactions energy: -279.548 where: short stacking energy: -144.804 Base-Backbone interact. energy: 0.848 local terms energy: -201.358200 where: bonds (distance) C4'-P energy: -53.367 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -22.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.285714 Total energy: -496.261392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.261392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.261392 (E_RNA) where: Base-Base interactions energy: -314.467 where: short stacking energy: -143.045 Base-Backbone interact. energy: 3.127 local terms energy: -184.921708 where: bonds (distance) C4'-P energy: -50.779 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -11.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -233.473307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.473307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.473307 (E_RNA) where: Base-Base interactions energy: -87.150 where: short stacking energy: -76.811 Base-Backbone interact. energy: 3.454 local terms energy: -149.777035 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -58.809 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: 6.103 Dist. restrs. and SS energy: 0.000 (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: 305 Temperature: 0.900000 Total energy: -1070.922957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.922957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.922957 (E_RNA) where: Base-Base interactions energy: -764.749 where: short stacking energy: -308.382 Base-Backbone interact. energy: -3.703 local terms energy: -302.470991 where: bonds (distance) C4'-P energy: -51.190 bonds (distance) P-C4' energy: -63.318 flat angles C4'-P-C4' energy: -63.342 flat angles P-C4'-P energy: -47.287 tors. eta vs tors. theta energy: -77.335 Dist. restrs. and SS energy: 0.000 (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: 305 Temperature: 0.964286 Total energy: -942.457062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.457062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.457062 (E_RNA) where: Base-Base interactions energy: -649.028 where: short stacking energy: -288.458 Base-Backbone interact. energy: -0.698 local terms energy: -292.731303 where: bonds (distance) C4'-P energy: -51.030 bonds (distance) P-C4' energy: -62.658 flat angles C4'-P-C4' energy: -55.567 flat angles P-C4'-P energy: -41.539 tors. eta vs tors. theta energy: -81.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.028571 Total energy: -885.862331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.862331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.862331 (E_RNA) where: Base-Base interactions energy: -640.959 where: short stacking energy: -273.215 Base-Backbone interact. energy: -1.611 local terms energy: -243.292289 where: bonds (distance) C4'-P energy: -51.024 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -59.816 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -69.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.092857 Total energy: -775.027969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.027969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.027969 (E_RNA) where: Base-Base interactions energy: -524.547 where: short stacking energy: -229.906 Base-Backbone interact. energy: -0.012 local terms energy: -250.469276 where: bonds (distance) C4'-P energy: -53.268 bonds (distance) P-C4' energy: -51.880 flat angles C4'-P-C4' energy: -53.614 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -60.533 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: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.157143 Total energy: -620.485487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.485487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.485487 (E_RNA) where: Base-Base interactions energy: -394.120 where: short stacking energy: -203.868 Base-Backbone interact. energy: -0.980 local terms energy: -225.385772 where: bonds (distance) C4'-P energy: -50.111 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -58.123 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.221429 Total energy: -482.112911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.112911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.112911 (E_RNA) where: Base-Base interactions energy: -300.915 where: short stacking energy: -141.614 Base-Backbone interact. energy: -0.359 local terms energy: -180.839532 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -54.964 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -20.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.285714 Total energy: -497.105434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.105434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.105434 (E_RNA) where: Base-Base interactions energy: -313.893 where: short stacking energy: -146.911 Base-Backbone interact. energy: -0.051 local terms energy: -183.161899 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -28.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -236.236364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.236364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.236364 (E_RNA) where: Base-Base interactions energy: -84.817 where: short stacking energy: -78.145 Base-Backbone interact. energy: -1.987 local terms energy: -149.432861 where: bonds (distance) C4'-P energy: -47.037 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: 2.965 Dist. restrs. and SS energy: 0.000 (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: 306 Temperature: 0.900000 Total energy: -1078.479586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.479586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.479586 (E_RNA) where: Base-Base interactions energy: -770.013 where: short stacking energy: -298.954 Base-Backbone interact. energy: 1.448 local terms energy: -309.914909 where: bonds (distance) C4'-P energy: -61.913 bonds (distance) P-C4' energy: -60.993 flat angles C4'-P-C4' energy: -63.914 flat angles P-C4'-P energy: -43.691 tors. eta vs tors. theta energy: -79.405 Dist. restrs. and SS energy: 0.000 (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: 306 Temperature: 0.964286 Total energy: -960.234581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.234581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.234581 (E_RNA) where: Base-Base interactions energy: -659.435 where: short stacking energy: -305.755 Base-Backbone interact. energy: -0.611 local terms energy: -300.189080 where: bonds (distance) C4'-P energy: -53.054 bonds (distance) P-C4' energy: -59.657 flat angles C4'-P-C4' energy: -67.515 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -81.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.028571 Total energy: -888.312277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.312277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.312277 (E_RNA) where: Base-Base interactions energy: -643.306 where: short stacking energy: -258.790 Base-Backbone interact. energy: 0.260 local terms energy: -245.265678 where: bonds (distance) C4'-P energy: -53.089 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -47.430 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -65.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.092857 Total energy: -773.324895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.324895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.324895 (E_RNA) where: Base-Base interactions energy: -501.474 where: short stacking energy: -229.483 Base-Backbone interact. energy: -0.860 local terms energy: -270.990028 where: bonds (distance) C4'-P energy: -58.649 bonds (distance) P-C4' energy: -51.580 flat angles C4'-P-C4' energy: -58.949 flat angles P-C4'-P energy: -38.148 tors. eta vs tors. theta energy: -63.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.157143 Total energy: -650.216028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.216028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.216028 (E_RNA) where: Base-Base interactions energy: -402.510 where: short stacking energy: -183.535 Base-Backbone interact. energy: -2.032 local terms energy: -245.674382 where: bonds (distance) C4'-P energy: -53.110 bonds (distance) P-C4' energy: -59.239 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -38.789 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.221429 Total energy: -485.431447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.431447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.431447 (E_RNA) where: Base-Base interactions energy: -277.641 where: short stacking energy: -131.966 Base-Backbone interact. energy: 0.007 local terms energy: -207.797684 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -57.406 flat angles C4'-P-C4' energy: -50.627 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -20.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.285714 Total energy: -508.546746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.546746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.546746 (E_RNA) where: Base-Base interactions energy: -304.699 where: short stacking energy: -141.038 Base-Backbone interact. energy: -0.694 local terms energy: -203.153630 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -42.123 tors. eta vs tors. theta energy: -29.582 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: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -251.178756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.178756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.178756 (E_RNA) where: Base-Base interactions energy: -90.360 where: short stacking energy: -88.159 Base-Backbone interact. energy: -1.329 local terms energy: -159.490318 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -51.603 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: 2.607 Dist. restrs. and SS energy: 0.000 (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: 307 Temperature: 0.900000 Total energy: -1075.917008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.917008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.917008 (E_RNA) where: Base-Base interactions energy: -775.459 where: short stacking energy: -313.936 Base-Backbone interact. energy: -2.678 local terms energy: -297.779735 where: bonds (distance) C4'-P energy: -53.381 bonds (distance) P-C4' energy: -56.156 flat angles C4'-P-C4' energy: -65.541 flat angles P-C4'-P energy: -46.059 tors. eta vs tors. theta energy: -76.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.964286 Total energy: -946.369713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.369713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.369713 (E_RNA) where: Base-Base interactions energy: -651.733 where: short stacking energy: -295.342 Base-Backbone interact. energy: -0.907 local terms energy: -293.729445 where: bonds (distance) C4'-P energy: -50.985 bonds (distance) P-C4' energy: -61.399 flat angles C4'-P-C4' energy: -61.526 flat angles P-C4'-P energy: -42.523 tors. eta vs tors. theta energy: -77.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.028571 Total energy: -891.902586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.902586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.902586 (E_RNA) where: Base-Base interactions energy: -636.131 where: short stacking energy: -278.782 Base-Backbone interact. energy: -0.297 local terms energy: -255.474693 where: bonds (distance) C4'-P energy: -56.385 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -69.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.092857 Total energy: -750.595428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.595428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.595428 (E_RNA) where: Base-Base interactions energy: -520.457 where: short stacking energy: -225.143 Base-Backbone interact. energy: -0.358 local terms energy: -229.780364 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -48.497 flat angles C4'-P-C4' energy: -63.877 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.157143 Total energy: -657.279423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.279423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.279423 (E_RNA) where: Base-Base interactions energy: -420.037 where: short stacking energy: -202.538 Base-Backbone interact. energy: -1.369 local terms energy: -235.873470 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -52.542 flat angles C4'-P-C4' energy: -57.402 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -47.051 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: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.221429 Total energy: -473.199801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.199801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.199801 (E_RNA) where: Base-Base interactions energy: -285.187 where: short stacking energy: -132.232 Base-Backbone interact. energy: -0.685 local terms energy: -187.328322 where: bonds (distance) C4'-P energy: -53.329 bonds (distance) P-C4' energy: -49.758 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -12.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.285714 Total energy: -445.499954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.499954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.499954 (E_RNA) where: Base-Base interactions energy: -257.334 where: short stacking energy: -137.178 Base-Backbone interact. energy: -1.123 local terms energy: -187.042458 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -56.760 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -15.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -235.869277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.869277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.869277 (E_RNA) where: Base-Base interactions energy: -83.343 where: short stacking energy: -78.979 Base-Backbone interact. energy: 2.056 local terms energy: -154.582308 where: bonds (distance) C4'-P energy: -52.895 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: 2.665 Dist. restrs. and SS energy: 0.000 (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: 308 Temperature: 0.900000 Total energy: -1062.625074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.625074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.625074 (E_RNA) where: Base-Base interactions energy: -764.385 where: short stacking energy: -314.361 Base-Backbone interact. energy: -3.621 local terms energy: -294.618574 where: bonds (distance) C4'-P energy: -60.574 bonds (distance) P-C4' energy: -66.532 flat angles C4'-P-C4' energy: -52.039 flat angles P-C4'-P energy: -38.547 tors. eta vs tors. theta energy: -76.927 Dist. restrs. and SS energy: 0.000 (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: 308 Temperature: 0.964286 Total energy: -938.740269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.740269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.740269 (E_RNA) where: Base-Base interactions energy: -631.020 where: short stacking energy: -283.033 Base-Backbone interact. energy: -2.911 local terms energy: -304.808736 where: bonds (distance) C4'-P energy: -56.162 bonds (distance) P-C4' energy: -60.638 flat angles C4'-P-C4' energy: -68.692 flat angles P-C4'-P energy: -44.825 tors. eta vs tors. theta energy: -74.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.028571 Total energy: -898.981942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.981942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.981942 (E_RNA) where: Base-Base interactions energy: -638.347 where: short stacking energy: -277.473 Base-Backbone interact. energy: 1.810 local terms energy: -262.444985 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -54.834 flat angles C4'-P-C4' energy: -52.461 flat angles P-C4'-P energy: -39.785 tors. eta vs tors. theta energy: -69.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.092857 Total energy: -802.699091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.699091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.699091 (E_RNA) where: Base-Base interactions energy: -547.900 where: short stacking energy: -235.890 Base-Backbone interact. energy: -2.192 local terms energy: -252.606770 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -54.193 flat angles C4'-P-C4' energy: -49.751 flat angles P-C4'-P energy: -44.918 tors. eta vs tors. theta energy: -59.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.157143 Total energy: -663.878362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.878362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.878362 (E_RNA) where: Base-Base interactions energy: -430.565 where: short stacking energy: -204.357 Base-Backbone interact. energy: -0.234 local terms energy: -233.079261 where: bonds (distance) C4'-P energy: -53.414 bonds (distance) P-C4' energy: -49.261 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -41.282 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.221429 Total energy: -514.132468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.132468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.132468 (E_RNA) where: Base-Base interactions energy: -320.834 where: short stacking energy: -172.261 Base-Backbone interact. energy: -1.662 local terms energy: -191.636323 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -55.184 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -17.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.285714 Total energy: -418.273587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.273587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.273587 (E_RNA) where: Base-Base interactions energy: -235.226 where: short stacking energy: -114.876 Base-Backbone interact. energy: 0.859 local terms energy: -183.906185 where: bonds (distance) C4'-P energy: -52.577 bonds (distance) P-C4' energy: -51.512 flat angles C4'-P-C4' energy: -48.336 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -1.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -219.512229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.512229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.512229 (E_RNA) where: Base-Base interactions energy: -76.741 where: short stacking energy: -64.004 Base-Backbone interact. energy: -1.724 local terms energy: -141.046832 where: bonds (distance) C4'-P energy: -46.409 bonds (distance) P-C4' energy: -50.338 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: 19.734 Dist. restrs. and SS energy: 0.000 (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: 309 Temperature: 0.900000 Total energy: -1065.406925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.406925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.406925 (E_RNA) where: Base-Base interactions energy: -775.379 where: short stacking energy: -315.312 Base-Backbone interact. energy: -1.196 local terms energy: -288.831831 where: bonds (distance) C4'-P energy: -53.990 bonds (distance) P-C4' energy: -52.526 flat angles C4'-P-C4' energy: -64.057 flat angles P-C4'-P energy: -42.974 tors. eta vs tors. theta energy: -75.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 309 Temperature: 0.964286 Total energy: -961.445343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.445343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.445343 (E_RNA) where: Base-Base interactions energy: -657.827 where: short stacking energy: -296.713 Base-Backbone interact. energy: -1.704 local terms energy: -301.914602 where: bonds (distance) C4'-P energy: -59.372 bonds (distance) P-C4' energy: -53.792 flat angles C4'-P-C4' energy: -62.472 flat angles P-C4'-P energy: -47.971 tors. eta vs tors. theta energy: -78.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.028571 Total energy: -890.213397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.213397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.213397 (E_RNA) where: Base-Base interactions energy: -616.744 where: short stacking energy: -270.159 Base-Backbone interact. energy: -1.899 local terms energy: -271.569878 where: bonds (distance) C4'-P energy: -53.402 bonds (distance) P-C4' energy: -53.965 flat angles C4'-P-C4' energy: -55.087 flat angles P-C4'-P energy: -40.846 tors. eta vs tors. theta energy: -68.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.092857 Total energy: -796.271958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.271958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.271958 (E_RNA) where: Base-Base interactions energy: -538.196 where: short stacking energy: -247.902 Base-Backbone interact. energy: -1.204 local terms energy: -256.872103 where: bonds (distance) C4'-P energy: -57.556 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -61.382 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -64.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.157143 Total energy: -664.833659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.833659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.833659 (E_RNA) where: Base-Base interactions energy: -434.691 where: short stacking energy: -179.681 Base-Backbone interact. energy: 2.057 local terms energy: -232.199554 where: bonds (distance) C4'-P energy: -61.876 bonds (distance) P-C4' energy: -51.562 flat angles C4'-P-C4' energy: -53.325 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.221429 Total energy: -502.470966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.470966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.470966 (E_RNA) where: Base-Base interactions energy: -300.920 where: short stacking energy: -140.091 Base-Backbone interact. energy: -0.667 local terms energy: -200.884142 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -50.222 flat angles P-C4'-P energy: -40.557 tors. eta vs tors. theta energy: -20.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.285714 Total energy: -414.307950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.307950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.307950 (E_RNA) where: Base-Base interactions energy: -239.875 where: short stacking energy: -116.458 Base-Backbone interact. energy: -0.655 local terms energy: -173.778021 where: bonds (distance) C4'-P energy: -50.380 bonds (distance) P-C4' energy: -55.292 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -4.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -232.904260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.904260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.904260 (E_RNA) where: Base-Base interactions energy: -92.639 where: short stacking energy: -71.644 Base-Backbone interact. energy: 2.162 local terms energy: -142.427087 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: 5.440 Dist. restrs. and SS energy: 0.000 (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: 310 Temperature: 0.900000 Total energy: -1066.263959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.263959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.263959 (E_RNA) where: Base-Base interactions energy: -781.911 where: short stacking energy: -320.675 Base-Backbone interact. energy: -2.612 local terms energy: -281.740727 where: bonds (distance) C4'-P energy: -55.929 bonds (distance) P-C4' energy: -56.416 flat angles C4'-P-C4' energy: -50.745 flat angles P-C4'-P energy: -40.863 tors. eta vs tors. theta energy: -77.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.964286 Total energy: -977.823671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.823671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.823671 (E_RNA) where: Base-Base interactions energy: -683.387 where: short stacking energy: -312.866 Base-Backbone interact. energy: 1.432 local terms energy: -295.868060 where: bonds (distance) C4'-P energy: -52.913 bonds (distance) P-C4' energy: -57.646 flat angles C4'-P-C4' energy: -59.795 flat angles P-C4'-P energy: -41.471 tors. eta vs tors. theta energy: -84.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.028571 Total energy: -870.466991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.466991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.466991 (E_RNA) where: Base-Base interactions energy: -607.614 where: short stacking energy: -257.888 Base-Backbone interact. energy: -1.236 local terms energy: -261.616835 where: bonds (distance) C4'-P energy: -49.106 bonds (distance) P-C4' energy: -48.483 flat angles C4'-P-C4' energy: -59.252 flat angles P-C4'-P energy: -42.638 tors. eta vs tors. theta energy: -62.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.092857 Total energy: -807.571057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.571057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.571057 (E_RNA) where: Base-Base interactions energy: -548.876 where: short stacking energy: -240.729 Base-Backbone interact. energy: -0.543 local terms energy: -258.151572 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -53.677 flat angles C4'-P-C4' energy: -66.542 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -62.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.157143 Total energy: -640.633174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.633174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.633174 (E_RNA) where: Base-Base interactions energy: -398.476 where: short stacking energy: -202.951 Base-Backbone interact. energy: -0.175 local terms energy: -241.981960 where: bonds (distance) C4'-P energy: -56.415 bonds (distance) P-C4' energy: -53.568 flat angles C4'-P-C4' energy: -55.237 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -45.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.221429 Total energy: -485.986489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.986489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.986489 (E_RNA) where: Base-Base interactions energy: -299.718 where: short stacking energy: -142.148 Base-Backbone interact. energy: -0.542 local terms energy: -185.726935 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -52.536 flat angles C4'-P-C4' energy: -51.131 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -16.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.285714 Total energy: -430.740416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.740416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.740416 (E_RNA) where: Base-Base interactions energy: -244.992 where: short stacking energy: -120.672 Base-Backbone interact. energy: -1.466 local terms energy: -184.282918 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -56.220 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -5.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -250.314419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.314419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.314419 (E_RNA) where: Base-Base interactions energy: -92.342 where: short stacking energy: -60.651 Base-Backbone interact. energy: -0.147 local terms energy: -157.826061 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: 2.934 Dist. restrs. and SS energy: 0.000 (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: 311 Temperature: 0.900000 Total energy: -1070.553013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.553013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.553013 (E_RNA) where: Base-Base interactions energy: -772.193 where: short stacking energy: -306.288 Base-Backbone interact. energy: -2.163 local terms energy: -296.197039 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -64.691 flat angles C4'-P-C4' energy: -59.339 flat angles P-C4'-P energy: -46.251 tors. eta vs tors. theta energy: -77.304 Dist. restrs. and SS energy: 0.000 (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: 311 Temperature: 0.964286 Total energy: -967.394631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.394631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.394631 (E_RNA) where: Base-Base interactions energy: -674.320 where: short stacking energy: -297.237 Base-Backbone interact. energy: -2.158 local terms energy: -290.916650 where: bonds (distance) C4'-P energy: -48.033 bonds (distance) P-C4' energy: -57.211 flat angles C4'-P-C4' energy: -68.816 flat angles P-C4'-P energy: -41.864 tors. eta vs tors. theta energy: -74.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.028571 Total energy: -882.898753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.898753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.898753 (E_RNA) where: Base-Base interactions energy: -607.607 where: short stacking energy: -250.432 Base-Backbone interact. energy: -1.189 local terms energy: -274.103519 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -63.516 flat angles C4'-P-C4' energy: -57.203 flat angles P-C4'-P energy: -41.182 tors. eta vs tors. theta energy: -65.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.092857 Total energy: -731.151123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.151123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.151123 (E_RNA) where: Base-Base interactions energy: -496.726 where: short stacking energy: -236.164 Base-Backbone interact. energy: -2.138 local terms energy: -232.287065 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -52.156 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -36.979 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.157143 Total energy: -606.278458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.278458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.278458 (E_RNA) where: Base-Base interactions energy: -387.218 where: short stacking energy: -189.526 Base-Backbone interact. energy: -0.614 local terms energy: -218.446768 where: bonds (distance) C4'-P energy: -49.559 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -44.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.221429 Total energy: -526.036861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.036861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.036861 (E_RNA) where: Base-Base interactions energy: -333.107 where: short stacking energy: -158.158 Base-Backbone interact. energy: -0.524 local terms energy: -192.405520 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -53.926 flat angles C4'-P-C4' energy: -52.214 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -24.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.285714 Total energy: -434.047481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.047481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.047481 (E_RNA) where: Base-Base interactions energy: -251.932 where: short stacking energy: -135.718 Base-Backbone interact. energy: -1.948 local terms energy: -180.167747 where: bonds (distance) C4'-P energy: -44.240 bonds (distance) P-C4' energy: -56.972 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -14.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -236.539254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.539254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.539254 (E_RNA) where: Base-Base interactions energy: -78.638 where: short stacking energy: -62.296 Base-Backbone interact. energy: -3.661 local terms energy: -154.240688 where: bonds (distance) C4'-P energy: -43.238 bonds (distance) P-C4' energy: -56.245 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: 15.281 Dist. restrs. and SS energy: 0.000 (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: 312 Temperature: 0.900000 Total energy: -1053.647896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.647896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.647896 (E_RNA) where: Base-Base interactions energy: -765.690 where: short stacking energy: -305.518 Base-Backbone interact. energy: -2.811 local terms energy: -285.146990 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -54.688 flat angles C4'-P-C4' energy: -63.300 flat angles P-C4'-P energy: -43.452 tors. eta vs tors. theta energy: -76.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.964286 Total energy: -956.041187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.041187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.041187 (E_RNA) where: Base-Base interactions energy: -672.268 where: short stacking energy: -283.091 Base-Backbone interact. energy: -2.305 local terms energy: -281.468658 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -61.965 flat angles C4'-P-C4' energy: -61.228 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -72.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.028571 Total energy: -874.008974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.008974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.008974 (E_RNA) where: Base-Base interactions energy: -607.261 where: short stacking energy: -265.761 Base-Backbone interact. energy: -1.062 local terms energy: -265.686371 where: bonds (distance) C4'-P energy: -48.846 bonds (distance) P-C4' energy: -57.896 flat angles C4'-P-C4' energy: -64.256 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -58.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.092857 Total energy: -741.838185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.838185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.838185 (E_RNA) where: Base-Base interactions energy: -488.293 where: short stacking energy: -231.219 Base-Backbone interact. energy: -1.317 local terms energy: -252.228422 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -52.625 flat angles C4'-P-C4' energy: -57.710 flat angles P-C4'-P energy: -41.165 tors. eta vs tors. theta energy: -59.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.157143 Total energy: -638.641046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.641046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.641046 (E_RNA) where: Base-Base interactions energy: -392.777 where: short stacking energy: -198.669 Base-Backbone interact. energy: 1.084 local terms energy: -247.104281 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -57.875 flat angles C4'-P-C4' energy: -56.511 flat angles P-C4'-P energy: -37.432 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.221429 Total energy: -521.453883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.453883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.453883 (E_RNA) where: Base-Base interactions energy: -327.685 where: short stacking energy: -158.154 Base-Backbone interact. energy: -0.720 local terms energy: -193.049744 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -56.191 flat angles C4'-P-C4' energy: -48.221 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -23.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.285714 Total energy: -456.916786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.916786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.916786 (E_RNA) where: Base-Base interactions energy: -252.565 where: short stacking energy: -140.848 Base-Backbone interact. energy: -1.444 local terms energy: -202.907944 where: bonds (distance) C4'-P energy: -51.016 bonds (distance) P-C4' energy: -49.895 flat angles C4'-P-C4' energy: -55.512 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -14.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -231.720913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.720913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.720913 (E_RNA) where: Base-Base interactions energy: -89.586 where: short stacking energy: -72.186 Base-Backbone interact. energy: -0.982 local terms energy: -141.152874 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -51.868 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: 7.689 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: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1079.896827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.896827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.896827 (E_RNA) where: Base-Base interactions energy: -787.034 where: short stacking energy: -327.333 Base-Backbone interact. energy: -2.769 local terms energy: -290.093306 where: bonds (distance) C4'-P energy: -49.760 bonds (distance) P-C4' energy: -52.725 flat angles C4'-P-C4' energy: -66.254 flat angles P-C4'-P energy: -45.772 tors. eta vs tors. theta energy: -75.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.964286 Total energy: -941.482276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.482276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.482276 (E_RNA) where: Base-Base interactions energy: -660.213 where: short stacking energy: -293.327 Base-Backbone interact. energy: 0.736 local terms energy: -282.004861 where: bonds (distance) C4'-P energy: -52.770 bonds (distance) P-C4' energy: -60.610 flat angles C4'-P-C4' energy: -56.647 flat angles P-C4'-P energy: -42.290 tors. eta vs tors. theta energy: -69.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 313 Temperature: 1.028571 Total energy: -881.403260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.403260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.403260 (E_RNA) where: Base-Base interactions energy: -603.002 where: short stacking energy: -248.377 Base-Backbone interact. energy: -1.269 local terms energy: -277.132233 where: bonds (distance) C4'-P energy: -52.110 bonds (distance) P-C4' energy: -63.496 flat angles C4'-P-C4' energy: -55.849 flat angles P-C4'-P energy: -41.150 tors. eta vs tors. theta energy: -64.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.092857 Total energy: -750.575799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.575799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.575799 (E_RNA) where: Base-Base interactions energy: -503.460 where: short stacking energy: -249.130 Base-Backbone interact. energy: 1.443 local terms energy: -248.558297 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -52.905 flat angles C4'-P-C4' energy: -56.780 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -61.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.157143 Total energy: -621.650232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.650232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.650232 (E_RNA) where: Base-Base interactions energy: -383.684 where: short stacking energy: -191.961 Base-Backbone interact. energy: 0.922 local terms energy: -238.888239 where: bonds (distance) C4'-P energy: -51.048 bonds (distance) P-C4' energy: -54.651 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.221429 Total energy: -532.675550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.675550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.675550 (E_RNA) where: Base-Base interactions energy: -336.566 where: short stacking energy: -160.059 Base-Backbone interact. energy: -1.127 local terms energy: -194.982964 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -50.910 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -31.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.285714 Total energy: -465.735060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.735060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.735060 (E_RNA) where: Base-Base interactions energy: -260.959 where: short stacking energy: -137.229 Base-Backbone interact. energy: 0.278 local terms energy: -205.053611 where: bonds (distance) C4'-P energy: -60.398 bonds (distance) P-C4' energy: -55.043 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -27.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -285.774273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.774273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.774273 (E_RNA) where: Base-Base interactions energy: -118.000 where: short stacking energy: -88.411 Base-Backbone interact. energy: 1.669 local terms energy: -169.444049 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -52.412 flat angles C4'-P-C4' energy: -47.804 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -1.392 Dist. restrs. and SS energy: 0.000 (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: 314 Temperature: 0.900000 Total energy: -1050.159081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.159081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.159081 (E_RNA) where: Base-Base interactions energy: -762.556 where: short stacking energy: -303.928 Base-Backbone interact. energy: -1.623 local terms energy: -285.980598 where: bonds (distance) C4'-P energy: -54.920 bonds (distance) P-C4' energy: -59.189 flat angles C4'-P-C4' energy: -58.960 flat angles P-C4'-P energy: -40.516 tors. eta vs tors. theta energy: -72.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.964286 Total energy: -953.064976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.064976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.064976 (E_RNA) where: Base-Base interactions energy: -671.792 where: short stacking energy: -277.793 Base-Backbone interact. energy: -2.130 local terms energy: -279.142849 where: bonds (distance) C4'-P energy: -54.626 bonds (distance) P-C4' energy: -59.503 flat angles C4'-P-C4' energy: -49.421 flat angles P-C4'-P energy: -41.766 tors. eta vs tors. theta energy: -73.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.028571 Total energy: -869.476097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.476097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.476097 (E_RNA) where: Base-Base interactions energy: -605.254 where: short stacking energy: -250.790 Base-Backbone interact. energy: -1.683 local terms energy: -262.539522 where: bonds (distance) C4'-P energy: -57.549 bonds (distance) P-C4' energy: -54.491 flat angles C4'-P-C4' energy: -57.315 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -60.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.092857 Total energy: -761.567196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.567196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.567196 (E_RNA) where: Base-Base interactions energy: -497.684 where: short stacking energy: -240.115 Base-Backbone interact. energy: -2.068 local terms energy: -261.814890 where: bonds (distance) C4'-P energy: -57.105 bonds (distance) P-C4' energy: -62.274 flat angles C4'-P-C4' energy: -53.172 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -56.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.157143 Total energy: -627.984524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.984524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.984524 (E_RNA) where: Base-Base interactions energy: -376.120 where: short stacking energy: -178.609 Base-Backbone interact. energy: -0.554 local terms energy: -251.310515 where: bonds (distance) C4'-P energy: -56.412 bonds (distance) P-C4' energy: -53.636 flat angles C4'-P-C4' energy: -58.161 flat angles P-C4'-P energy: -42.666 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.221429 Total energy: -499.044261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.044261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.044261 (E_RNA) where: Base-Base interactions energy: -311.226 where: short stacking energy: -155.139 Base-Backbone interact. energy: -1.542 local terms energy: -186.276254 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -51.581 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -23.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.285714 Total energy: -426.808734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.808734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.808734 (E_RNA) where: Base-Base interactions energy: -240.238 where: short stacking energy: -118.721 Base-Backbone interact. energy: -0.767 local terms energy: -185.803923 where: bonds (distance) C4'-P energy: -50.530 bonds (distance) P-C4' energy: -54.763 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -10.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -250.177091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.177091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.177091 (E_RNA) where: Base-Base interactions energy: -100.251 where: short stacking energy: -65.867 Base-Backbone interact. energy: 1.638 local terms energy: -151.563963 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -46.195 flat angles C4'-P-C4' energy: -40.200 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -8.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1040.510639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.510639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.510639 (E_RNA) where: Base-Base interactions energy: -752.649 where: short stacking energy: -300.272 Base-Backbone interact. energy: -3.500 local terms energy: -284.361391 where: bonds (distance) C4'-P energy: -49.167 bonds (distance) P-C4' energy: -52.179 flat angles C4'-P-C4' energy: -62.304 flat angles P-C4'-P energy: -52.139 tors. eta vs tors. theta energy: -68.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.964286 Total energy: -953.122587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.122587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.122587 (E_RNA) where: Base-Base interactions energy: -678.645 where: short stacking energy: -289.147 Base-Backbone interact. energy: -0.357 local terms energy: -274.120746 where: bonds (distance) C4'-P energy: -59.098 bonds (distance) P-C4' energy: -51.807 flat angles C4'-P-C4' energy: -58.330 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -74.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.028571 Total energy: -869.725618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.725618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.725618 (E_RNA) where: Base-Base interactions energy: -617.817 where: short stacking energy: -256.642 Base-Backbone interact. energy: -0.292 local terms energy: -251.617043 where: bonds (distance) C4'-P energy: -49.653 bonds (distance) P-C4' energy: -48.132 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -38.614 tors. eta vs tors. theta energy: -58.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.092857 Total energy: -775.286822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.286822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.286822 (E_RNA) where: Base-Base interactions energy: -508.080 where: short stacking energy: -237.952 Base-Backbone interact. energy: -1.185 local terms energy: -266.021090 where: bonds (distance) C4'-P energy: -53.415 bonds (distance) P-C4' energy: -54.076 flat angles C4'-P-C4' energy: -60.305 flat angles P-C4'-P energy: -43.609 tors. eta vs tors. theta energy: -54.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.157143 Total energy: -605.066808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.066808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.066808 (E_RNA) where: Base-Base interactions energy: -389.177 where: short stacking energy: -174.580 Base-Backbone interact. energy: -2.250 local terms energy: -213.640569 where: bonds (distance) C4'-P energy: -57.149 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -55.537 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -35.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.221429 Total energy: -544.048056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.048056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.048056 (E_RNA) where: Base-Base interactions energy: -351.003 where: short stacking energy: -172.644 Base-Backbone interact. energy: 1.068 local terms energy: -194.112687 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -56.955 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -30.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.285714 Total energy: -392.673477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.673477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.673477 (E_RNA) where: Base-Base interactions energy: -233.901 where: short stacking energy: -110.995 Base-Backbone interact. energy: -0.058 local terms energy: -158.714825 where: bonds (distance) C4'-P energy: -50.548 bonds (distance) P-C4' energy: -55.548 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: 3.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -254.900698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.900698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.900698 (E_RNA) where: Base-Base interactions energy: -92.532 where: short stacking energy: -76.076 Base-Backbone interact. energy: -0.710 local terms energy: -161.659071 where: bonds (distance) C4'-P energy: -53.330 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -48.395 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -0.363 Dist. restrs. and SS energy: 0.000 (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: 316 Temperature: 0.900000 Total energy: -1056.264250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.264250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.264250 (E_RNA) where: Base-Base interactions energy: -773.124 where: short stacking energy: -311.072 Base-Backbone interact. energy: -2.730 local terms energy: -280.410041 where: bonds (distance) C4'-P energy: -50.479 bonds (distance) P-C4' energy: -57.075 flat angles C4'-P-C4' energy: -60.861 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -76.969 Dist. restrs. and SS energy: 0.000 (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: 316 Temperature: 0.964286 Total energy: -964.723237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.723237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.723237 (E_RNA) where: Base-Base interactions energy: -687.853 where: short stacking energy: -288.687 Base-Backbone interact. energy: 0.761 local terms energy: -277.631366 where: bonds (distance) C4'-P energy: -55.231 bonds (distance) P-C4' energy: -54.364 flat angles C4'-P-C4' energy: -60.212 flat angles P-C4'-P energy: -40.105 tors. eta vs tors. theta energy: -67.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.028571 Total energy: -878.744749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.744749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.744749 (E_RNA) where: Base-Base interactions energy: -620.175 where: short stacking energy: -255.535 Base-Backbone interact. energy: -1.696 local terms energy: -256.873666 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -60.910 flat angles C4'-P-C4' energy: -56.583 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -66.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 316 Temperature: 1.092857 Total energy: -726.736852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.736852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.736852 (E_RNA) where: Base-Base interactions energy: -502.411 where: short stacking energy: -228.904 Base-Backbone interact. energy: -0.845 local terms energy: -223.480416 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -53.915 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.157143 Total energy: -597.641086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.641086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.641086 (E_RNA) where: Base-Base interactions energy: -384.574 where: short stacking energy: -187.838 Base-Backbone interact. energy: -0.216 local terms energy: -213.760681 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -49.417 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -37.658 tors. eta vs tors. theta energy: -31.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.221429 Total energy: -550.973777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.973777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.973777 (E_RNA) where: Base-Base interactions energy: -340.758 where: short stacking energy: -163.276 Base-Backbone interact. energy: 3.555 local terms energy: -213.771059 where: bonds (distance) C4'-P energy: -49.549 bonds (distance) P-C4' energy: -58.000 flat angles C4'-P-C4' energy: -48.549 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -29.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.285714 Total energy: -433.072726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.072726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.072726 (E_RNA) where: Base-Base interactions energy: -258.405 where: short stacking energy: -137.834 Base-Backbone interact. energy: 2.907 local terms energy: -177.574474 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -49.013 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -15.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -235.550584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.550584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.550584 (E_RNA) where: Base-Base interactions energy: -94.397 where: short stacking energy: -81.683 Base-Backbone interact. energy: -0.941 local terms energy: -140.212922 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -55.710 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: 9.073 Dist. restrs. and SS energy: 0.000 (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: 317 Temperature: 0.900000 Total energy: -1069.715828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.715828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.715828 (E_RNA) where: Base-Base interactions energy: -772.721 where: short stacking energy: -309.513 Base-Backbone interact. energy: 0.538 local terms energy: -297.533376 where: bonds (distance) C4'-P energy: -64.786 bonds (distance) P-C4' energy: -54.463 flat angles C4'-P-C4' energy: -53.836 flat angles P-C4'-P energy: -48.525 tors. eta vs tors. theta energy: -75.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.964286 Total energy: -969.808040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.808040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.808040 (E_RNA) where: Base-Base interactions energy: -692.727 where: short stacking energy: -286.236 Base-Backbone interact. energy: 2.612 local terms energy: -279.692916 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -61.011 flat angles C4'-P-C4' energy: -56.421 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -76.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.028571 Total energy: -889.367539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.367539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.367539 (E_RNA) where: Base-Base interactions energy: -613.598 where: short stacking energy: -251.366 Base-Backbone interact. energy: -0.787 local terms energy: -274.982059 where: bonds (distance) C4'-P energy: -58.025 bonds (distance) P-C4' energy: -56.337 flat angles C4'-P-C4' energy: -64.048 flat angles P-C4'-P energy: -40.696 tors. eta vs tors. theta energy: -55.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 317 Temperature: 1.092857 Total energy: -748.441868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.441868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.441868 (E_RNA) where: Base-Base interactions energy: -479.530 where: short stacking energy: -208.637 Base-Backbone interact. energy: -0.828 local terms energy: -268.083920 where: bonds (distance) C4'-P energy: -57.977 bonds (distance) P-C4' energy: -60.418 flat angles C4'-P-C4' energy: -62.542 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -57.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.157143 Total energy: -606.455488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.455488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.455488 (E_RNA) where: Base-Base interactions energy: -378.704 where: short stacking energy: -186.157 Base-Backbone interact. energy: -0.500 local terms energy: -227.251883 where: bonds (distance) C4'-P energy: -52.525 bonds (distance) P-C4' energy: -55.575 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -44.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.221429 Total energy: -540.789526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.789526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.789526 (E_RNA) where: Base-Base interactions energy: -349.385 where: short stacking energy: -167.569 Base-Backbone interact. energy: -2.527 local terms energy: -188.877917 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -48.417 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -34.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.285714 Total energy: -446.397204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.397204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.397204 (E_RNA) where: Base-Base interactions energy: -250.308 where: short stacking energy: -127.141 Base-Backbone interact. energy: -1.708 local terms energy: -194.381202 where: bonds (distance) C4'-P energy: -51.198 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -15.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -234.164362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.164362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.164362 (E_RNA) where: Base-Base interactions energy: -88.143 where: short stacking energy: -59.558 Base-Backbone interact. energy: 1.221 local terms energy: -147.242041 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: 17.298 Dist. restrs. and SS energy: 0.000 (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: 318 Temperature: 0.900000 Total energy: -1070.806736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.806736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.806736 (E_RNA) where: Base-Base interactions energy: -772.369 where: short stacking energy: -307.909 Base-Backbone interact. energy: -2.700 local terms energy: -295.737038 where: bonds (distance) C4'-P energy: -59.047 bonds (distance) P-C4' energy: -53.557 flat angles C4'-P-C4' energy: -56.930 flat angles P-C4'-P energy: -50.150 tors. eta vs tors. theta energy: -76.052 Dist. restrs. and SS energy: 0.000 (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: 318 Temperature: 0.964286 Total energy: -956.106572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.106572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.106572 (E_RNA) where: Base-Base interactions energy: -685.667 where: short stacking energy: -284.638 Base-Backbone interact. energy: -2.440 local terms energy: -267.999327 where: bonds (distance) C4'-P energy: -56.392 bonds (distance) P-C4' energy: -51.606 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -73.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.028571 Total energy: -891.762317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.762317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.762317 (E_RNA) where: Base-Base interactions energy: -610.055 where: short stacking energy: -255.261 Base-Backbone interact. energy: 0.321 local terms energy: -282.028107 where: bonds (distance) C4'-P energy: -65.353 bonds (distance) P-C4' energy: -59.473 flat angles C4'-P-C4' energy: -53.085 flat angles P-C4'-P energy: -42.006 tors. eta vs tors. theta energy: -62.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.092857 Total energy: -709.746480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.746480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.746480 (E_RNA) where: Base-Base interactions energy: -480.061 where: short stacking energy: -204.505 Base-Backbone interact. energy: -2.288 local terms energy: -227.397643 where: bonds (distance) C4'-P energy: -56.714 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -51.586 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.157143 Total energy: -623.026309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.026309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.026309 (E_RNA) where: Base-Base interactions energy: -401.579 where: short stacking energy: -195.364 Base-Backbone interact. energy: -0.034 local terms energy: -221.461858 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -59.861 flat angles P-C4'-P energy: -35.708 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.221429 Total energy: -521.378003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.378003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.378003 (E_RNA) where: Base-Base interactions energy: -324.084 where: short stacking energy: -156.964 Base-Backbone interact. energy: -2.694 local terms energy: -194.600130 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -56.537 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -18.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.285714 Total energy: -465.724892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.724892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.724892 (E_RNA) where: Base-Base interactions energy: -290.553 where: short stacking energy: -160.732 Base-Backbone interact. energy: -1.092 local terms energy: -174.079453 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -42.733 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -25.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -238.253006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.253006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.253006 (E_RNA) where: Base-Base interactions energy: -97.905 where: short stacking energy: -79.327 Base-Backbone interact. energy: 5.067 local terms energy: -145.414083 where: bonds (distance) C4'-P energy: -35.277 bonds (distance) P-C4' energy: -49.247 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: 8.294 Dist. restrs. and SS energy: 0.000 (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: 319 Temperature: 0.900000 Total energy: -1052.466035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.466035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.466035 (E_RNA) where: Base-Base interactions energy: -770.348 where: short stacking energy: -298.451 Base-Backbone interact. energy: -2.860 local terms energy: -279.258025 where: bonds (distance) C4'-P energy: -52.054 bonds (distance) P-C4' energy: -60.554 flat angles C4'-P-C4' energy: -55.943 flat angles P-C4'-P energy: -40.336 tors. eta vs tors. theta energy: -70.371 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: 1 ===================================== Write number: 319 Temperature: 0.964286 Total energy: -921.291102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.291102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.291102 (E_RNA) where: Base-Base interactions energy: -656.555 where: short stacking energy: -264.381 Base-Backbone interact. energy: -0.843 local terms energy: -263.892479 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -58.647 flat angles C4'-P-C4' energy: -55.649 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -67.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.028571 Total energy: -972.776259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.776259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.776259 (E_RNA) where: Base-Base interactions energy: -686.397 where: short stacking energy: -286.177 Base-Backbone interact. energy: -0.768 local terms energy: -285.611155 where: bonds (distance) C4'-P energy: -56.396 bonds (distance) P-C4' energy: -56.377 flat angles C4'-P-C4' energy: -59.158 flat angles P-C4'-P energy: -37.152 tors. eta vs tors. theta energy: -76.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.092857 Total energy: -743.710454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.710454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.710454 (E_RNA) where: Base-Base interactions energy: -501.199 where: short stacking energy: -218.064 Base-Backbone interact. energy: -1.247 local terms energy: -241.264180 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -50.716 flat angles C4'-P-C4' energy: -54.933 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -52.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.157143 Total energy: -601.314104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.314104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.314104 (E_RNA) where: Base-Base interactions energy: -386.548 where: short stacking energy: -182.448 Base-Backbone interact. energy: 0.503 local terms energy: -215.381543 where: bonds (distance) C4'-P energy: -48.116 bonds (distance) P-C4' energy: -52.656 flat angles C4'-P-C4' energy: -53.256 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -31.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.221429 Total energy: -556.660884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.660884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.660884 (E_RNA) where: Base-Base interactions energy: -346.138 where: short stacking energy: -166.224 Base-Backbone interact. energy: 3.734 local terms energy: -214.256314 where: bonds (distance) C4'-P energy: -49.323 bonds (distance) P-C4' energy: -55.407 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -36.177 tors. eta vs tors. theta energy: -23.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.285714 Total energy: -464.590335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.590335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.590335 (E_RNA) where: Base-Base interactions energy: -285.218 where: short stacking energy: -148.006 Base-Backbone interact. energy: 0.820 local terms energy: -180.192896 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -30.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -229.352662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.352662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.352662 (E_RNA) where: Base-Base interactions energy: -81.192 where: short stacking energy: -77.448 Base-Backbone interact. energy: 2.970 local terms energy: -151.130913 where: bonds (distance) C4'-P energy: -51.104 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: 9.323 Dist. restrs. and SS energy: 0.000 (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: 320 Temperature: 0.900000 Total energy: -1066.014143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.014143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.014143 (E_RNA) where: Base-Base interactions energy: -771.614 where: short stacking energy: -300.592 Base-Backbone interact. energy: -1.693 local terms energy: -292.707886 where: bonds (distance) C4'-P energy: -59.578 bonds (distance) P-C4' energy: -55.956 flat angles C4'-P-C4' energy: -57.173 flat angles P-C4'-P energy: -46.619 tors. eta vs tors. theta energy: -73.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.964286 Total energy: -927.989200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.989200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.989200 (E_RNA) where: Base-Base interactions energy: -640.146 where: short stacking energy: -262.634 Base-Backbone interact. energy: 1.427 local terms energy: -289.270535 where: bonds (distance) C4'-P energy: -52.188 bonds (distance) P-C4' energy: -63.640 flat angles C4'-P-C4' energy: -65.932 flat angles P-C4'-P energy: -41.965 tors. eta vs tors. theta energy: -65.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.028571 Total energy: -980.586552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.586552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.586552 (E_RNA) where: Base-Base interactions energy: -686.028 where: short stacking energy: -299.320 Base-Backbone interact. energy: -1.159 local terms energy: -293.399621 where: bonds (distance) C4'-P energy: -48.710 bonds (distance) P-C4' energy: -58.194 flat angles C4'-P-C4' energy: -64.790 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -84.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.092857 Total energy: -784.504668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.504668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.504668 (E_RNA) where: Base-Base interactions energy: -524.192 where: short stacking energy: -220.710 Base-Backbone interact. energy: -1.655 local terms energy: -258.657925 where: bonds (distance) C4'-P energy: -51.592 bonds (distance) P-C4' energy: -47.813 flat angles C4'-P-C4' energy: -59.591 flat angles P-C4'-P energy: -39.975 tors. eta vs tors. theta energy: -59.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.157143 Total energy: -621.577145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.577145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.577145 (E_RNA) where: Base-Base interactions energy: -392.961 where: short stacking energy: -192.459 Base-Backbone interact. energy: -1.017 local terms energy: -227.598723 where: bonds (distance) C4'-P energy: -53.043 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -59.049 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.221429 Total energy: -534.591465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.591465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.591465 (E_RNA) where: Base-Base interactions energy: -334.637 where: short stacking energy: -134.632 Base-Backbone interact. energy: 0.843 local terms energy: -200.796840 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -51.542 flat angles C4'-P-C4' energy: -52.245 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -16.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.285714 Total energy: -432.071906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.071906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.071906 (E_RNA) where: Base-Base interactions energy: -254.087 where: short stacking energy: -130.122 Base-Backbone interact. energy: -0.180 local terms energy: -177.804257 where: bonds (distance) C4'-P energy: -62.508 bonds (distance) P-C4' energy: -35.210 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -20.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -257.691352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.691352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.691352 (E_RNA) where: Base-Base interactions energy: -95.981 where: short stacking energy: -66.843 Base-Backbone interact. energy: -0.857 local terms energy: -160.853525 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -50.367 flat angles C4'-P-C4' energy: -49.587 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: 5.630 Dist. restrs. and SS energy: 0.000 (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: 321 Temperature: 0.900000 Total energy: -1053.892861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.892861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.892861 (E_RNA) where: Base-Base interactions energy: -765.700 where: short stacking energy: -310.264 Base-Backbone interact. energy: -3.152 local terms energy: -285.040300 where: bonds (distance) C4'-P energy: -53.250 bonds (distance) P-C4' energy: -59.027 flat angles C4'-P-C4' energy: -55.311 flat angles P-C4'-P energy: -46.938 tors. eta vs tors. theta energy: -70.514 Dist. restrs. and SS energy: 0.000 (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: 321 Temperature: 0.964286 Total energy: -1018.900169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.900169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.900169 (E_RNA) where: Base-Base interactions energy: -710.404 where: short stacking energy: -303.892 Base-Backbone interact. energy: 5.312 local terms energy: -313.807863 where: bonds (distance) C4'-P energy: -52.325 bonds (distance) P-C4' energy: -69.078 flat angles C4'-P-C4' energy: -67.430 flat angles P-C4'-P energy: -43.834 tors. eta vs tors. theta energy: -81.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.028571 Total energy: -922.946883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.946883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.946883 (E_RNA) where: Base-Base interactions energy: -637.061 where: short stacking energy: -253.563 Base-Backbone interact. energy: -1.003 local terms energy: -284.882977 where: bonds (distance) C4'-P energy: -59.404 bonds (distance) P-C4' energy: -57.333 flat angles C4'-P-C4' energy: -69.668 flat angles P-C4'-P energy: -41.017 tors. eta vs tors. theta energy: -57.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.092857 Total energy: -775.939955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.939955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.939955 (E_RNA) where: Base-Base interactions energy: -532.228 where: short stacking energy: -238.030 Base-Backbone interact. energy: -0.504 local terms energy: -243.208646 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -56.241 flat angles P-C4'-P energy: -37.510 tors. eta vs tors. theta energy: -57.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.157143 Total energy: -605.589576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.589576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.589576 (E_RNA) where: Base-Base interactions energy: -389.111 where: short stacking energy: -216.866 Base-Backbone interact. energy: 1.744 local terms energy: -218.222562 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -46.345 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -55.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.221429 Total energy: -515.604984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.604984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.604984 (E_RNA) where: Base-Base interactions energy: -317.682 where: short stacking energy: -141.188 Base-Backbone interact. energy: -1.329 local terms energy: -196.593486 where: bonds (distance) C4'-P energy: -50.279 bonds (distance) P-C4' energy: -53.325 flat angles C4'-P-C4' energy: -49.225 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -14.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.285714 Total energy: -438.757596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.757596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.757596 (E_RNA) where: Base-Base interactions energy: -243.936 where: short stacking energy: -128.976 Base-Backbone interact. energy: 1.305 local terms energy: -196.126642 where: bonds (distance) C4'-P energy: -48.901 bonds (distance) P-C4' energy: -49.094 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -19.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -199.128013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.128013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.128013 (E_RNA) where: Base-Base interactions energy: -64.178 where: short stacking energy: -53.959 Base-Backbone interact. energy: 0.439 local terms energy: -135.388850 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -48.271 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: 13.653 Dist. restrs. and SS energy: 0.000 (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: 322 Temperature: 0.900000 Total energy: -1066.851406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.851406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.851406 (E_RNA) where: Base-Base interactions energy: -782.408 where: short stacking energy: -315.924 Base-Backbone interact. energy: -0.698 local terms energy: -283.745111 where: bonds (distance) C4'-P energy: -57.102 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -64.379 flat angles P-C4'-P energy: -40.266 tors. eta vs tors. theta energy: -75.673 Dist. restrs. and SS energy: 0.000 (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: 322 Temperature: 0.964286 Total energy: -998.750061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.750061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.750061 (E_RNA) where: Base-Base interactions energy: -714.595 where: short stacking energy: -305.825 Base-Backbone interact. energy: -2.163 local terms energy: -281.991816 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -53.226 flat angles C4'-P-C4' energy: -59.303 flat angles P-C4'-P energy: -44.115 tors. eta vs tors. theta energy: -81.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.028571 Total energy: -918.096508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.096508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.096508 (E_RNA) where: Base-Base interactions energy: -645.831 where: short stacking energy: -285.998 Base-Backbone interact. energy: -0.370 local terms energy: -271.895455 where: bonds (distance) C4'-P energy: -55.889 bonds (distance) P-C4' energy: -57.529 flat angles C4'-P-C4' energy: -52.052 flat angles P-C4'-P energy: -42.814 tors. eta vs tors. theta energy: -63.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.092857 Total energy: -751.490379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.490379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.490379 (E_RNA) where: Base-Base interactions energy: -494.095 where: short stacking energy: -228.712 Base-Backbone interact. energy: -0.400 local terms energy: -256.994916 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -53.009 flat angles C4'-P-C4' energy: -63.033 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -61.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.157143 Total energy: -625.114138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.114138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.114138 (E_RNA) where: Base-Base interactions energy: -385.877 where: short stacking energy: -206.311 Base-Backbone interact. energy: 0.990 local terms energy: -240.226725 where: bonds (distance) C4'-P energy: -49.543 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -57.554 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: -47.200 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: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.221429 Total energy: -488.733735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.733735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.733735 (E_RNA) where: Base-Base interactions energy: -299.630 where: short stacking energy: -135.916 Base-Backbone interact. energy: -1.334 local terms energy: -187.769364 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -52.156 flat angles C4'-P-C4' energy: -53.157 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -16.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.285714 Total energy: -444.225554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.225554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.225554 (E_RNA) where: Base-Base interactions energy: -267.042 where: short stacking energy: -135.297 Base-Backbone interact. energy: -0.054 local terms energy: -177.129573 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -9.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -227.638808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.638808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.638808 (E_RNA) where: Base-Base interactions energy: -93.848 where: short stacking energy: -77.372 Base-Backbone interact. energy: -0.889 local terms energy: -132.901888 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: 0.629 Dist. restrs. and SS energy: 0.000 (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: 323 Temperature: 0.900000 Total energy: -1040.949918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.949918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.949918 (E_RNA) where: Base-Base interactions energy: -755.745 where: short stacking energy: -293.505 Base-Backbone interact. energy: -2.321 local terms energy: -282.884534 where: bonds (distance) C4'-P energy: -46.282 bonds (distance) P-C4' energy: -53.407 flat angles C4'-P-C4' energy: -60.632 flat angles P-C4'-P energy: -46.592 tors. eta vs tors. theta energy: -75.972 Dist. restrs. and SS energy: 0.000 (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: 323 Temperature: 0.964286 Total energy: -993.265423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.265423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.265423 (E_RNA) where: Base-Base interactions energy: -703.966 where: short stacking energy: -287.410 Base-Backbone interact. energy: -0.563 local terms energy: -288.736536 where: bonds (distance) C4'-P energy: -58.319 bonds (distance) P-C4' energy: -53.808 flat angles C4'-P-C4' energy: -58.366 flat angles P-C4'-P energy: -41.548 tors. eta vs tors. theta energy: -76.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.028571 Total energy: -893.066923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.066923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.066923 (E_RNA) where: Base-Base interactions energy: -635.723 where: short stacking energy: -263.242 Base-Backbone interact. energy: -1.834 local terms energy: -255.510668 where: bonds (distance) C4'-P energy: -45.920 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -61.921 flat angles P-C4'-P energy: -39.445 tors. eta vs tors. theta energy: -62.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.092857 Total energy: -799.106385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.106385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.106385 (E_RNA) where: Base-Base interactions energy: -538.539 where: short stacking energy: -242.331 Base-Backbone interact. energy: 0.842 local terms energy: -261.409638 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -54.139 flat angles C4'-P-C4' energy: -55.245 flat angles P-C4'-P energy: -39.977 tors. eta vs tors. theta energy: -67.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.157143 Total energy: -627.999580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.999580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.999580 (E_RNA) where: Base-Base interactions energy: -388.756 where: short stacking energy: -165.432 Base-Backbone interact. energy: 0.323 local terms energy: -239.566657 where: bonds (distance) C4'-P energy: -52.905 bonds (distance) P-C4' energy: -59.844 flat angles C4'-P-C4' energy: -58.183 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -35.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.221429 Total energy: -504.080183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.080183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.080183 (E_RNA) where: Base-Base interactions energy: -299.300 where: short stacking energy: -131.968 Base-Backbone interact. energy: -0.604 local terms energy: -204.176388 where: bonds (distance) C4'-P energy: -58.306 bonds (distance) P-C4' energy: -47.454 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -14.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.285714 Total energy: -447.840167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.840167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.840167 (E_RNA) where: Base-Base interactions energy: -272.605 where: short stacking energy: -133.620 Base-Backbone interact. energy: -0.563 local terms energy: -174.672331 where: bonds (distance) C4'-P energy: -50.723 bonds (distance) P-C4' energy: -48.876 flat angles C4'-P-C4' energy: -40.517 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -20.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -226.286787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.286787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.286787 (E_RNA) where: Base-Base interactions energy: -60.973 where: short stacking energy: -53.027 Base-Backbone interact. energy: 1.350 local terms energy: -166.663676 where: bonds (distance) C4'-P energy: -50.289 bonds (distance) P-C4' energy: -59.315 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: 8.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1056.767737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.767737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.767737 (E_RNA) where: Base-Base interactions energy: -754.628 where: short stacking energy: -302.754 Base-Backbone interact. energy: -2.776 local terms energy: -299.364197 where: bonds (distance) C4'-P energy: -52.879 bonds (distance) P-C4' energy: -60.987 flat angles C4'-P-C4' energy: -64.015 flat angles P-C4'-P energy: -45.896 tors. eta vs tors. theta energy: -75.587 Dist. restrs. and SS energy: 0.000 (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: 324 Temperature: 0.964286 Total energy: -974.076122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.076122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.076122 (E_RNA) where: Base-Base interactions energy: -694.415 where: short stacking energy: -302.467 Base-Backbone interact. energy: -1.442 local terms energy: -278.218866 where: bonds (distance) C4'-P energy: -53.511 bonds (distance) P-C4' energy: -52.159 flat angles C4'-P-C4' energy: -58.664 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -76.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.028571 Total energy: -896.999901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.999901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.999901 (E_RNA) where: Base-Base interactions energy: -615.483 where: short stacking energy: -241.287 Base-Backbone interact. energy: -2.116 local terms energy: -279.400686 where: bonds (distance) C4'-P energy: -52.115 bonds (distance) P-C4' energy: -58.894 flat angles C4'-P-C4' energy: -58.963 flat angles P-C4'-P energy: -44.100 tors. eta vs tors. theta energy: -65.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.092857 Total energy: -783.311423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.311423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.311423 (E_RNA) where: Base-Base interactions energy: -535.218 where: short stacking energy: -235.993 Base-Backbone interact. energy: -0.414 local terms energy: -247.679923 where: bonds (distance) C4'-P energy: -47.373 bonds (distance) P-C4' energy: -55.568 flat angles C4'-P-C4' energy: -58.933 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -59.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.157143 Total energy: -654.661256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.661256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.661256 (E_RNA) where: Base-Base interactions energy: -414.953 where: short stacking energy: -206.720 Base-Backbone interact. energy: -0.352 local terms energy: -239.356677 where: bonds (distance) C4'-P energy: -50.508 bonds (distance) P-C4' energy: -50.114 flat angles C4'-P-C4' energy: -54.064 flat angles P-C4'-P energy: -38.694 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.221429 Total energy: -511.346581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.346581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.346581 (E_RNA) where: Base-Base interactions energy: -323.040 where: short stacking energy: -174.374 Base-Backbone interact. energy: -3.358 local terms energy: -184.948707 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -53.821 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -22.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.285714 Total energy: -422.642505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.642505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.642505 (E_RNA) where: Base-Base interactions energy: -263.897 where: short stacking energy: -119.047 Base-Backbone interact. energy: -0.207 local terms energy: -158.538552 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -55.535 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -2.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -202.660233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.660233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.660233 (E_RNA) where: Base-Base interactions energy: -62.855 where: short stacking energy: -54.352 Base-Backbone interact. energy: -1.277 local terms energy: -138.528160 where: bonds (distance) C4'-P energy: -50.939 bonds (distance) P-C4' energy: -50.118 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: 16.834 Dist. restrs. and SS energy: 0.000 (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: 325 Temperature: 0.900000 Total energy: -1061.906771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.906771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.906771 (E_RNA) where: Base-Base interactions energy: -748.611 where: short stacking energy: -307.511 Base-Backbone interact. energy: -2.254 local terms energy: -311.041895 where: bonds (distance) C4'-P energy: -58.164 bonds (distance) P-C4' energy: -61.115 flat angles C4'-P-C4' energy: -60.856 flat angles P-C4'-P energy: -48.341 tors. eta vs tors. theta energy: -82.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.964286 Total energy: -918.543457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.543457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.543457 (E_RNA) where: Base-Base interactions energy: -638.525 where: short stacking energy: -268.826 Base-Backbone interact. energy: -1.562 local terms energy: -278.456145 where: bonds (distance) C4'-P energy: -50.614 bonds (distance) P-C4' energy: -53.377 flat angles C4'-P-C4' energy: -69.323 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -66.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 325 Temperature: 1.028571 Total energy: -952.716634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.716634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.716634 (E_RNA) where: Base-Base interactions energy: -677.156 where: short stacking energy: -261.994 Base-Backbone interact. energy: -1.401 local terms energy: -274.159919 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -55.839 flat angles C4'-P-C4' energy: -62.027 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -71.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.092857 Total energy: -794.565274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.565274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.565274 (E_RNA) where: Base-Base interactions energy: -523.036 where: short stacking energy: -210.494 Base-Backbone interact. energy: -1.330 local terms energy: -270.199328 where: bonds (distance) C4'-P energy: -48.544 bonds (distance) P-C4' energy: -59.902 flat angles C4'-P-C4' energy: -60.731 flat angles P-C4'-P energy: -42.258 tors. eta vs tors. theta energy: -58.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.157143 Total energy: -628.355014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.355014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.355014 (E_RNA) where: Base-Base interactions energy: -405.523 where: short stacking energy: -191.612 Base-Backbone interact. energy: -0.574 local terms energy: -222.258050 where: bonds (distance) C4'-P energy: -49.134 bonds (distance) P-C4' energy: -52.733 flat angles C4'-P-C4' energy: -49.473 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -47.703 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: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.221429 Total energy: -540.532216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.532216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.532216 (E_RNA) where: Base-Base interactions energy: -351.731 where: short stacking energy: -169.824 Base-Backbone interact. energy: -0.486 local terms energy: -188.315450 where: bonds (distance) C4'-P energy: -54.886 bonds (distance) P-C4' energy: -37.429 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -24.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.285714 Total energy: -450.728227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.728227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.728227 (E_RNA) where: Base-Base interactions energy: -277.397 where: short stacking energy: -147.067 Base-Backbone interact. energy: 1.040 local terms energy: -174.371061 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -17.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -211.388617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.388617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.388617 (E_RNA) where: Base-Base interactions energy: -71.173 where: short stacking energy: -59.449 Base-Backbone interact. energy: -0.400 local terms energy: -139.815410 where: bonds (distance) C4'-P energy: -53.804 bonds (distance) P-C4' energy: -39.414 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: 21.510 Dist. restrs. and SS energy: 0.000 (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: 326 Temperature: 0.900000 Total energy: -1068.357123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.357123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.357123 (E_RNA) where: Base-Base interactions energy: -758.982 where: short stacking energy: -320.314 Base-Backbone interact. energy: -2.067 local terms energy: -307.307600 where: bonds (distance) C4'-P energy: -49.065 bonds (distance) P-C4' energy: -61.192 flat angles C4'-P-C4' energy: -59.708 flat angles P-C4'-P energy: -54.493 tors. eta vs tors. theta energy: -82.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.964286 Total energy: -914.167896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.167896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.167896 (E_RNA) where: Base-Base interactions energy: -627.756 where: short stacking energy: -260.661 Base-Backbone interact. energy: -0.841 local terms energy: -285.570745 where: bonds (distance) C4'-P energy: -57.798 bonds (distance) P-C4' energy: -58.262 flat angles C4'-P-C4' energy: -56.232 flat angles P-C4'-P energy: -44.739 tors. eta vs tors. theta energy: -68.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.028571 Total energy: -977.114235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.114235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.114235 (E_RNA) where: Base-Base interactions energy: -699.306 where: short stacking energy: -289.217 Base-Backbone interact. energy: 1.462 local terms energy: -279.270269 where: bonds (distance) C4'-P energy: -52.861 bonds (distance) P-C4' energy: -52.408 flat angles C4'-P-C4' energy: -57.818 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -79.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.092857 Total energy: -769.134657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.134657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.134657 (E_RNA) where: Base-Base interactions energy: -538.390 where: short stacking energy: -244.403 Base-Backbone interact. energy: 2.135 local terms energy: -232.879088 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -53.871 flat angles C4'-P-C4' energy: -53.640 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.157143 Total energy: -583.474665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.474665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.474665 (E_RNA) where: Base-Base interactions energy: -354.450 where: short stacking energy: -168.657 Base-Backbone interact. energy: -0.674 local terms energy: -228.350463 where: bonds (distance) C4'-P energy: -57.990 bonds (distance) P-C4' energy: -53.511 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -32.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.221429 Total energy: -579.178211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.178211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.178211 (E_RNA) where: Base-Base interactions energy: -361.697 where: short stacking energy: -180.374 Base-Backbone interact. energy: -0.623 local terms energy: -216.858185 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -53.021 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -44.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.285714 Total energy: -438.237466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.237466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.237466 (E_RNA) where: Base-Base interactions energy: -252.695 where: short stacking energy: -122.000 Base-Backbone interact. energy: 0.437 local terms energy: -185.979398 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -61.270 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -12.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -239.686361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.686361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.686361 (E_RNA) where: Base-Base interactions energy: -88.580 where: short stacking energy: -81.775 Base-Backbone interact. energy: 2.534 local terms energy: -153.639919 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -50.454 flat angles C4'-P-C4' energy: -39.618 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: 1.218 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: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1049.667610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.667610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.667610 (E_RNA) where: Base-Base interactions energy: -750.841 where: short stacking energy: -300.220 Base-Backbone interact. energy: -2.817 local terms energy: -296.009271 where: bonds (distance) C4'-P energy: -51.084 bonds (distance) P-C4' energy: -60.965 flat angles C4'-P-C4' energy: -62.799 flat angles P-C4'-P energy: -48.425 tors. eta vs tors. theta energy: -72.737 Dist. restrs. and SS energy: 0.000 (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: 327 Temperature: 0.964286 Total energy: -1010.493057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.493057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.493057 (E_RNA) where: Base-Base interactions energy: -718.011 where: short stacking energy: -311.905 Base-Backbone interact. energy: -0.619 local terms energy: -291.862909 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -59.085 flat angles C4'-P-C4' energy: -64.175 flat angles P-C4'-P energy: -42.632 tors. eta vs tors. theta energy: -82.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.028571 Total energy: -889.138491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.138491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.138491 (E_RNA) where: Base-Base interactions energy: -624.283 where: short stacking energy: -261.737 Base-Backbone interact. energy: -0.915 local terms energy: -263.940024 where: bonds (distance) C4'-P energy: -44.015 bonds (distance) P-C4' energy: -54.434 flat angles C4'-P-C4' energy: -67.045 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -61.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.092857 Total energy: -793.089608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.089608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.089608 (E_RNA) where: Base-Base interactions energy: -546.578 where: short stacking energy: -232.705 Base-Backbone interact. energy: -1.434 local terms energy: -245.077686 where: bonds (distance) C4'-P energy: -50.603 bonds (distance) P-C4' energy: -53.693 flat angles C4'-P-C4' energy: -55.392 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -53.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.157143 Total energy: -597.682628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.682628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.682628 (E_RNA) where: Base-Base interactions energy: -389.679 where: short stacking energy: -182.437 Base-Backbone interact. energy: -0.836 local terms energy: -207.167687 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -54.181 flat angles C4'-P-C4' energy: -51.253 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -34.327 Dist. restrs. and SS energy: 0.000 (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: 327 Temperature: 1.221429 Total energy: -581.436445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.436445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.436445 (E_RNA) where: Base-Base interactions energy: -367.061 where: short stacking energy: -183.288 Base-Backbone interact. energy: -0.410 local terms energy: -213.964788 where: bonds (distance) C4'-P energy: -59.987 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -49.269 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -29.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.285714 Total energy: -456.242652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.242652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.242652 (E_RNA) where: Base-Base interactions energy: -253.049 where: short stacking energy: -141.495 Base-Backbone interact. energy: -0.252 local terms energy: -202.941109 where: bonds (distance) C4'-P energy: -45.867 bonds (distance) P-C4' energy: -56.760 flat angles C4'-P-C4' energy: -49.205 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -13.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -243.193322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.193322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.193322 (E_RNA) where: Base-Base interactions energy: -87.653 where: short stacking energy: -70.319 Base-Backbone interact. energy: -0.953 local terms energy: -154.587307 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -53.343 flat angles C4'-P-C4' energy: -43.758 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: 4.975 Dist. restrs. and SS energy: 0.000 (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: 328 Temperature: 0.900000 Total energy: -1060.444823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.444823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.444823 (E_RNA) where: Base-Base interactions energy: -768.719 where: short stacking energy: -291.134 Base-Backbone interact. energy: -2.480 local terms energy: -289.245970 where: bonds (distance) C4'-P energy: -54.535 bonds (distance) P-C4' energy: -51.990 flat angles C4'-P-C4' energy: -62.612 flat angles P-C4'-P energy: -44.471 tors. eta vs tors. theta energy: -75.638 Dist. restrs. and SS energy: 0.000 (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: 328 Temperature: 0.964286 Total energy: -993.643364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.643364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.643364 (E_RNA) where: Base-Base interactions energy: -697.046 where: short stacking energy: -304.143 Base-Backbone interact. energy: -3.009 local terms energy: -293.587779 where: bonds (distance) C4'-P energy: -51.043 bonds (distance) P-C4' energy: -62.966 flat angles C4'-P-C4' energy: -63.415 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -81.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.028571 Total energy: -912.316331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.316331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.316331 (E_RNA) where: Base-Base interactions energy: -640.132 where: short stacking energy: -288.179 Base-Backbone interact. energy: -0.745 local terms energy: -271.439080 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -49.203 flat angles C4'-P-C4' energy: -60.906 flat angles P-C4'-P energy: -48.677 tors. eta vs tors. theta energy: -71.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.092857 Total energy: -793.166203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.166203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.166203 (E_RNA) where: Base-Base interactions energy: -524.887 where: short stacking energy: -227.850 Base-Backbone interact. energy: -1.881 local terms energy: -266.397917 where: bonds (distance) C4'-P energy: -50.255 bonds (distance) P-C4' energy: -58.075 flat angles C4'-P-C4' energy: -63.105 flat angles P-C4'-P energy: -37.184 tors. eta vs tors. theta energy: -57.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.157143 Total energy: -581.638763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.638763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.638763 (E_RNA) where: Base-Base interactions energy: -375.158 where: short stacking energy: -190.927 Base-Backbone interact. energy: -2.649 local terms energy: -203.831836 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -50.049 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.221429 Total energy: -587.147570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.147570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.147570 (E_RNA) where: Base-Base interactions energy: -386.773 where: short stacking energy: -176.896 Base-Backbone interact. energy: 2.043 local terms energy: -202.418051 where: bonds (distance) C4'-P energy: -48.957 bonds (distance) P-C4' energy: -50.732 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.285714 Total energy: -428.855749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.855749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.855749 (E_RNA) where: Base-Base interactions energy: -240.733 where: short stacking energy: -115.447 Base-Backbone interact. energy: 2.665 local terms energy: -190.788136 where: bonds (distance) C4'-P energy: -51.761 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -15.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -233.548733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.548733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.548733 (E_RNA) where: Base-Base interactions energy: -72.440 where: short stacking energy: -60.816 Base-Backbone interact. energy: 0.522 local terms energy: -161.630352 where: bonds (distance) C4'-P energy: -56.284 bonds (distance) P-C4' energy: -52.922 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: 0.030 Dist. restrs. and SS energy: 0.000 (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: 329 Temperature: 0.900000 Total energy: -1061.828254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.828254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.828254 (E_RNA) where: Base-Base interactions energy: -767.607 where: short stacking energy: -308.707 Base-Backbone interact. energy: -2.026 local terms energy: -292.196099 where: bonds (distance) C4'-P energy: -57.332 bonds (distance) P-C4' energy: -65.672 flat angles C4'-P-C4' energy: -60.468 flat angles P-C4'-P energy: -32.460 tors. eta vs tors. theta energy: -76.264 Dist. restrs. and SS energy: 0.000 (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: 329 Temperature: 0.964286 Total energy: -1008.097610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.097610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.097610 (E_RNA) where: Base-Base interactions energy: -701.812 where: short stacking energy: -306.058 Base-Backbone interact. energy: 1.476 local terms energy: -307.762348 where: bonds (distance) C4'-P energy: -56.637 bonds (distance) P-C4' energy: -55.284 flat angles C4'-P-C4' energy: -63.665 flat angles P-C4'-P energy: -40.592 tors. eta vs tors. theta energy: -91.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.028571 Total energy: -874.462746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.462746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.462746 (E_RNA) where: Base-Base interactions energy: -611.971 where: short stacking energy: -266.306 Base-Backbone interact. energy: -0.342 local terms energy: -262.149708 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -52.290 flat angles C4'-P-C4' energy: -59.915 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -64.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.092857 Total energy: -776.850408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.850408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.850408 (E_RNA) where: Base-Base interactions energy: -521.844 where: short stacking energy: -220.255 Base-Backbone interact. energy: 2.327 local terms energy: -257.332967 where: bonds (distance) C4'-P energy: -53.350 bonds (distance) P-C4' energy: -55.370 flat angles C4'-P-C4' energy: -50.872 flat angles P-C4'-P energy: -39.249 tors. eta vs tors. theta energy: -58.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.157143 Total energy: -616.554794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.554794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.554794 (E_RNA) where: Base-Base interactions energy: -378.430 where: short stacking energy: -186.041 Base-Backbone interact. energy: -0.599 local terms energy: -237.525729 where: bonds (distance) C4'-P energy: -44.517 bonds (distance) P-C4' energy: -62.452 flat angles C4'-P-C4' energy: -57.839 flat angles P-C4'-P energy: -39.307 tors. eta vs tors. theta energy: -33.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.221429 Total energy: -563.562438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.562438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.562438 (E_RNA) where: Base-Base interactions energy: -351.075 where: short stacking energy: -168.643 Base-Backbone interact. energy: -0.792 local terms energy: -211.695690 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -54.013 flat angles P-C4'-P energy: -41.872 tors. eta vs tors. theta energy: -27.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.285714 Total energy: -441.724116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.724116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.724116 (E_RNA) where: Base-Base interactions energy: -260.123 where: short stacking energy: -133.499 Base-Backbone interact. energy: -0.714 local terms energy: -180.886279 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -17.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -216.517388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.517388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.517388 (E_RNA) where: Base-Base interactions energy: -72.330 where: short stacking energy: -66.880 Base-Backbone interact. energy: -1.020 local terms energy: -143.167357 where: bonds (distance) C4'-P energy: -47.322 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: 5.903 Dist. restrs. and SS energy: 0.000 (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: 330 Temperature: 0.900000 Total energy: -1058.065927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.065927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.065927 (E_RNA) where: Base-Base interactions energy: -772.310 where: short stacking energy: -313.034 Base-Backbone interact. energy: -2.106 local terms energy: -283.650411 where: bonds (distance) C4'-P energy: -59.669 bonds (distance) P-C4' energy: -55.554 flat angles C4'-P-C4' energy: -48.237 flat angles P-C4'-P energy: -41.656 tors. eta vs tors. theta energy: -78.534 Dist. restrs. and SS energy: 0.000 (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: 330 Temperature: 0.964286 Total energy: -1000.510987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.510987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.510987 (E_RNA) where: Base-Base interactions energy: -704.516 where: short stacking energy: -311.553 Base-Backbone interact. energy: -1.089 local terms energy: -294.905593 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -62.853 flat angles C4'-P-C4' energy: -60.520 flat angles P-C4'-P energy: -41.533 tors. eta vs tors. theta energy: -81.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.028571 Total energy: -891.436098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.436098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.436098 (E_RNA) where: Base-Base interactions energy: -646.627 where: short stacking energy: -270.816 Base-Backbone interact. energy: -1.029 local terms energy: -243.780155 where: bonds (distance) C4'-P energy: -54.193 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -65.931 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -65.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.092857 Total energy: -779.524313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.524313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.524313 (E_RNA) where: Base-Base interactions energy: -538.625 where: short stacking energy: -234.015 Base-Backbone interact. energy: -1.517 local terms energy: -239.382684 where: bonds (distance) C4'-P energy: -47.770 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -60.079 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -57.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.157143 Total energy: -629.425218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.425218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.425218 (E_RNA) where: Base-Base interactions energy: -381.069 where: short stacking energy: -190.660 Base-Backbone interact. energy: -0.336 local terms energy: -248.020034 where: bonds (distance) C4'-P energy: -59.957 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -62.121 flat angles P-C4'-P energy: -38.676 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.221429 Total energy: -552.033905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.033905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.033905 (E_RNA) where: Base-Base interactions energy: -339.718 where: short stacking energy: -155.592 Base-Backbone interact. energy: -0.558 local terms energy: -211.758274 where: bonds (distance) C4'-P energy: -52.379 bonds (distance) P-C4' energy: -58.278 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -33.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.285714 Total energy: -455.720393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.720393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.720393 (E_RNA) where: Base-Base interactions energy: -269.266 where: short stacking energy: -137.981 Base-Backbone interact. energy: 0.045 local terms energy: -186.499202 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -58.246 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -19.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -239.188283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.188283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.188283 (E_RNA) where: Base-Base interactions energy: -90.282 where: short stacking energy: -91.196 Base-Backbone interact. energy: 0.645 local terms energy: -149.552191 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -9.431 Dist. restrs. and SS energy: 0.000 (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: 331 Temperature: 0.900000 Total energy: -1087.621977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.621977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.621977 (E_RNA) where: Base-Base interactions energy: -780.745 where: short stacking energy: -313.495 Base-Backbone interact. energy: -3.751 local terms energy: -303.125778 where: bonds (distance) C4'-P energy: -50.234 bonds (distance) P-C4' energy: -68.035 flat angles C4'-P-C4' energy: -62.188 flat angles P-C4'-P energy: -42.305 tors. eta vs tors. theta energy: -80.364 Dist. restrs. and SS energy: 0.000 (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: 331 Temperature: 0.964286 Total energy: -1004.008335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.008335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.008335 (E_RNA) where: Base-Base interactions energy: -726.917 where: short stacking energy: -307.410 Base-Backbone interact. energy: 0.313 local terms energy: -277.404531 where: bonds (distance) C4'-P energy: -52.976 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -56.911 flat angles P-C4'-P energy: -37.001 tors. eta vs tors. theta energy: -82.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.028571 Total energy: -922.866483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.866483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.866483 (E_RNA) where: Base-Base interactions energy: -657.341 where: short stacking energy: -269.450 Base-Backbone interact. energy: -1.829 local terms energy: -263.697055 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -59.259 flat angles C4'-P-C4' energy: -53.187 flat angles P-C4'-P energy: -40.077 tors. eta vs tors. theta energy: -66.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.092857 Total energy: -776.150327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.150327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.150327 (E_RNA) where: Base-Base interactions energy: -536.354 where: short stacking energy: -228.934 Base-Backbone interact. energy: -3.562 local terms energy: -236.233704 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -57.504 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -58.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.157143 Total energy: -646.791216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.791216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.791216 (E_RNA) where: Base-Base interactions energy: -407.491 where: short stacking energy: -223.840 Base-Backbone interact. energy: 1.142 local terms energy: -240.441983 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -53.496 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -62.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.221429 Total energy: -568.697224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.697224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.697224 (E_RNA) where: Base-Base interactions energy: -377.971 where: short stacking energy: -162.604 Base-Backbone interact. energy: -0.799 local terms energy: -189.927586 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -22.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.285714 Total energy: -473.064954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.064954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.064954 (E_RNA) where: Base-Base interactions energy: -268.396 where: short stacking energy: -133.063 Base-Backbone interact. energy: -1.571 local terms energy: -203.098629 where: bonds (distance) C4'-P energy: -54.113 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -45.236 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -19.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -235.351004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.351004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.351004 (E_RNA) where: Base-Base interactions energy: -84.422 where: short stacking energy: -74.539 Base-Backbone interact. energy: -1.339 local terms energy: -149.590371 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: 9.689 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: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1051.373964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.373964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.373964 (E_RNA) where: Base-Base interactions energy: -759.616 where: short stacking energy: -299.101 Base-Backbone interact. energy: -2.073 local terms energy: -289.685215 where: bonds (distance) C4'-P energy: -53.023 bonds (distance) P-C4' energy: -63.761 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -45.327 tors. eta vs tors. theta energy: -75.938 Dist. restrs. and SS energy: 0.000 (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: 332 Temperature: 0.964286 Total energy: -1031.097299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.097299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.097299 (E_RNA) where: Base-Base interactions energy: -735.133 where: short stacking energy: -323.767 Base-Backbone interact. energy: 0.994 local terms energy: -296.958118 where: bonds (distance) C4'-P energy: -57.791 bonds (distance) P-C4' energy: -58.551 flat angles C4'-P-C4' energy: -54.102 flat angles P-C4'-P energy: -39.903 tors. eta vs tors. theta energy: -86.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.028571 Total energy: -889.685614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.685614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.685614 (E_RNA) where: Base-Base interactions energy: -619.171 where: short stacking energy: -260.674 Base-Backbone interact. energy: -0.432 local terms energy: -270.082537 where: bonds (distance) C4'-P energy: -53.148 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -59.274 flat angles P-C4'-P energy: -41.594 tors. eta vs tors. theta energy: -71.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.092857 Total energy: -784.847820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.847820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.847820 (E_RNA) where: Base-Base interactions energy: -537.395 where: short stacking energy: -227.202 Base-Backbone interact. energy: 0.927 local terms energy: -248.379581 where: bonds (distance) C4'-P energy: -56.307 bonds (distance) P-C4' energy: -55.310 flat angles C4'-P-C4' energy: -41.172 flat angles P-C4'-P energy: -41.835 tors. eta vs tors. theta energy: -53.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.157143 Total energy: -631.568486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.568486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.568486 (E_RNA) where: Base-Base interactions energy: -396.903 where: short stacking energy: -187.150 Base-Backbone interact. energy: -2.486 local terms energy: -233.409852 where: bonds (distance) C4'-P energy: -52.099 bonds (distance) P-C4' energy: -55.477 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -44.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.221429 Total energy: -597.068221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.068221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.068221 (E_RNA) where: Base-Base interactions energy: -370.999 where: short stacking energy: -176.958 Base-Backbone interact. energy: 3.525 local terms energy: -229.593904 where: bonds (distance) C4'-P energy: -56.224 bonds (distance) P-C4' energy: -56.985 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -30.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.285714 Total energy: -435.283956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.283956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.283956 (E_RNA) where: Base-Base interactions energy: -246.225 where: short stacking energy: -126.015 Base-Backbone interact. energy: -1.232 local terms energy: -187.826734 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -53.931 flat angles C4'-P-C4' energy: -46.538 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -15.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -209.621200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.621200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.621200 (E_RNA) where: Base-Base interactions energy: -70.816 where: short stacking energy: -58.989 Base-Backbone interact. energy: 3.271 local terms energy: -142.075339 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -49.552 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: 19.327 Dist. restrs. and SS energy: 0.000 (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: 333 Temperature: 0.900000 Total energy: -1056.998186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.998186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.998186 (E_RNA) where: Base-Base interactions energy: -760.206 where: short stacking energy: -302.061 Base-Backbone interact. energy: -2.284 local terms energy: -294.508828 where: bonds (distance) C4'-P energy: -53.757 bonds (distance) P-C4' energy: -60.933 flat angles C4'-P-C4' energy: -57.627 flat angles P-C4'-P energy: -43.538 tors. eta vs tors. theta energy: -78.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.964286 Total energy: -1035.153405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.153405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.153405 (E_RNA) where: Base-Base interactions energy: -743.053 where: short stacking energy: -323.938 Base-Backbone interact. energy: 0.266 local terms energy: -292.367045 where: bonds (distance) C4'-P energy: -52.355 bonds (distance) P-C4' energy: -62.025 flat angles C4'-P-C4' energy: -55.442 flat angles P-C4'-P energy: -41.605 tors. eta vs tors. theta energy: -80.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.028571 Total energy: -849.241651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.241651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.241651 (E_RNA) where: Base-Base interactions energy: -586.507 where: short stacking energy: -258.456 Base-Backbone interact. energy: 1.940 local terms energy: -264.674461 where: bonds (distance) C4'-P energy: -58.778 bonds (distance) P-C4' energy: -53.157 flat angles C4'-P-C4' energy: -56.662 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -61.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.092857 Total energy: -762.806468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.806468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.806468 (E_RNA) where: Base-Base interactions energy: -500.722 where: short stacking energy: -216.719 Base-Backbone interact. energy: -0.657 local terms energy: -261.427341 where: bonds (distance) C4'-P energy: -51.890 bonds (distance) P-C4' energy: -62.317 flat angles C4'-P-C4' energy: -58.046 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -55.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.157143 Total energy: -673.405613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.405613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.405613 (E_RNA) where: Base-Base interactions energy: -425.861 where: short stacking energy: -208.687 Base-Backbone interact. energy: -1.311 local terms energy: -246.233899 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -57.974 flat angles C4'-P-C4' energy: -56.646 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -55.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.221429 Total energy: -589.565877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.565877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.565877 (E_RNA) where: Base-Base interactions energy: -368.857 where: short stacking energy: -170.200 Base-Backbone interact. energy: -0.160 local terms energy: -220.548500 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -56.199 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.285714 Total energy: -449.485346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.485346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.485346 (E_RNA) where: Base-Base interactions energy: -263.460 where: short stacking energy: -134.399 Base-Backbone interact. energy: -0.498 local terms energy: -185.527190 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -57.515 flat angles C4'-P-C4' energy: -45.329 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -9.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -248.028254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.028254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.028254 (E_RNA) where: Base-Base interactions energy: -85.823 where: short stacking energy: -76.808 Base-Backbone interact. energy: 1.138 local terms energy: -163.343627 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -4.282 Dist. restrs. and SS energy: 0.000 (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: 334 Temperature: 0.900000 Total energy: -1060.152315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.152315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.152315 (E_RNA) where: Base-Base interactions energy: -772.385 where: short stacking energy: -303.560 Base-Backbone interact. energy: -3.286 local terms energy: -284.481292 where: bonds (distance) C4'-P energy: -58.921 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -57.733 flat angles P-C4'-P energy: -45.836 tors. eta vs tors. theta energy: -75.282 Dist. restrs. and SS energy: 0.000 (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: 334 Temperature: 0.964286 Total energy: -1004.228194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.228194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.228194 (E_RNA) where: Base-Base interactions energy: -718.953 where: short stacking energy: -310.318 Base-Backbone interact. energy: -1.326 local terms energy: -283.948902 where: bonds (distance) C4'-P energy: -48.011 bonds (distance) P-C4' energy: -51.351 flat angles C4'-P-C4' energy: -62.771 flat angles P-C4'-P energy: -38.632 tors. eta vs tors. theta energy: -83.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.028571 Total energy: -899.739843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.739843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.739843 (E_RNA) where: Base-Base interactions energy: -635.833 where: short stacking energy: -262.571 Base-Backbone interact. energy: 2.730 local terms energy: -266.636696 where: bonds (distance) C4'-P energy: -51.294 bonds (distance) P-C4' energy: -48.309 flat angles C4'-P-C4' energy: -62.853 flat angles P-C4'-P energy: -40.941 tors. eta vs tors. theta energy: -63.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.092857 Total energy: -754.812959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.812959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.812959 (E_RNA) where: Base-Base interactions energy: -505.345 where: short stacking energy: -249.053 Base-Backbone interact. energy: 1.615 local terms energy: -251.083268 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -63.014 flat angles P-C4'-P energy: -42.438 tors. eta vs tors. theta energy: -48.599 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: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.157143 Total energy: -668.629417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.629417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.629417 (E_RNA) where: Base-Base interactions energy: -422.134 where: short stacking energy: -202.774 Base-Backbone interact. energy: -2.067 local terms energy: -244.671256 where: bonds (distance) C4'-P energy: -50.975 bonds (distance) P-C4' energy: -57.075 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -39.557 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.221429 Total energy: -563.879310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.879310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.879310 (E_RNA) where: Base-Base interactions energy: -365.429 where: short stacking energy: -163.313 Base-Backbone interact. energy: 1.002 local terms energy: -199.452341 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -53.298 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -32.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.285714 Total energy: -452.388701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.388701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.388701 (E_RNA) where: Base-Base interactions energy: -261.996 where: short stacking energy: -128.040 Base-Backbone interact. energy: -1.772 local terms energy: -188.620629 where: bonds (distance) C4'-P energy: -57.668 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -57.729 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -7.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -269.409820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.409820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.409820 (E_RNA) where: Base-Base interactions energy: -94.181 where: short stacking energy: -68.058 Base-Backbone interact. energy: -1.029 local terms energy: -174.199361 where: bonds (distance) C4'-P energy: -52.752 bonds (distance) P-C4' energy: -55.646 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: 7.147 Dist. restrs. and SS energy: 0.000 (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: 335 Temperature: 0.900000 Total energy: -1065.609564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.609564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.609564 (E_RNA) where: Base-Base interactions energy: -770.731 where: short stacking energy: -291.886 Base-Backbone interact. energy: -2.301 local terms energy: -292.576970 where: bonds (distance) C4'-P energy: -55.339 bonds (distance) P-C4' energy: -56.095 flat angles C4'-P-C4' energy: -61.736 flat angles P-C4'-P energy: -43.096 tors. eta vs tors. theta energy: -76.311 Dist. restrs. and SS energy: 0.000 (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: 335 Temperature: 0.964286 Total energy: -967.101437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.101437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.101437 (E_RNA) where: Base-Base interactions energy: -689.969 where: short stacking energy: -282.492 Base-Backbone interact. energy: -0.759 local terms energy: -276.373971 where: bonds (distance) C4'-P energy: -55.274 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -61.528 flat angles P-C4'-P energy: -38.163 tors. eta vs tors. theta energy: -71.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.028571 Total energy: -908.499021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.499021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.499021 (E_RNA) where: Base-Base interactions energy: -633.302 where: short stacking energy: -264.687 Base-Backbone interact. energy: 1.136 local terms energy: -276.332526 where: bonds (distance) C4'-P energy: -53.407 bonds (distance) P-C4' energy: -59.363 flat angles C4'-P-C4' energy: -66.720 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -68.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.092857 Total energy: -746.634846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.634846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.634846 (E_RNA) where: Base-Base interactions energy: -510.515 where: short stacking energy: -242.814 Base-Backbone interact. energy: -1.124 local terms energy: -234.996261 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -57.385 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -59.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.157143 Total energy: -641.602390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.602390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.602390 (E_RNA) where: Base-Base interactions energy: -406.568 where: short stacking energy: -196.299 Base-Backbone interact. energy: 0.582 local terms energy: -235.615951 where: bonds (distance) C4'-P energy: -51.899 bonds (distance) P-C4' energy: -60.979 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -38.146 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.221429 Total energy: -603.191976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.191976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.191976 (E_RNA) where: Base-Base interactions energy: -395.754 where: short stacking energy: -156.851 Base-Backbone interact. energy: 2.287 local terms energy: -209.724215 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -54.588 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -30.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.285714 Total energy: -461.193806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.193806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.193806 (E_RNA) where: Base-Base interactions energy: -270.519 where: short stacking energy: -116.314 Base-Backbone interact. energy: -1.745 local terms energy: -188.930186 where: bonds (distance) C4'-P energy: -51.310 bonds (distance) P-C4' energy: -57.229 flat angles C4'-P-C4' energy: -61.319 flat angles P-C4'-P energy: -4.444 tors. eta vs tors. theta energy: -14.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -247.948536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.948536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.948536 (E_RNA) where: Base-Base interactions energy: -98.904 where: short stacking energy: -71.881 Base-Backbone interact. energy: -0.304 local terms energy: -148.740567 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -51.406 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: 1.969 Dist. restrs. and SS energy: 0.000 (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: 336 Temperature: 0.900000 Total energy: -1073.593488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.593488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.593488 (E_RNA) where: Base-Base interactions energy: -784.461 where: short stacking energy: -315.456 Base-Backbone interact. energy: -0.826 local terms energy: -288.305987 where: bonds (distance) C4'-P energy: -61.134 bonds (distance) P-C4' energy: -56.998 flat angles C4'-P-C4' energy: -57.142 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -78.977 Dist. restrs. and SS energy: 0.000 (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: 336 Temperature: 0.964286 Total energy: -1012.583856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.583856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.583856 (E_RNA) where: Base-Base interactions energy: -725.739 where: short stacking energy: -289.460 Base-Backbone interact. energy: 0.203 local terms energy: -287.047760 where: bonds (distance) C4'-P energy: -52.841 bonds (distance) P-C4' energy: -56.605 flat angles C4'-P-C4' energy: -58.059 flat angles P-C4'-P energy: -43.005 tors. eta vs tors. theta energy: -76.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.028571 Total energy: -892.967250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.967250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.967250 (E_RNA) where: Base-Base interactions energy: -609.215 where: short stacking energy: -265.719 Base-Backbone interact. energy: -0.590 local terms energy: -283.162240 where: bonds (distance) C4'-P energy: -54.384 bonds (distance) P-C4' energy: -61.256 flat angles C4'-P-C4' energy: -57.075 flat angles P-C4'-P energy: -42.283 tors. eta vs tors. theta energy: -68.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.092857 Total energy: -768.776882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.776882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.776882 (E_RNA) where: Base-Base interactions energy: -505.620 where: short stacking energy: -232.666 Base-Backbone interact. energy: -1.259 local terms energy: -261.897883 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -52.572 flat angles C4'-P-C4' energy: -61.720 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -61.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.157143 Total energy: -643.911199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.911199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.911199 (E_RNA) where: Base-Base interactions energy: -395.756 where: short stacking energy: -181.370 Base-Backbone interact. energy: 0.331 local terms energy: -248.486749 where: bonds (distance) C4'-P energy: -48.323 bonds (distance) P-C4' energy: -52.052 flat angles C4'-P-C4' energy: -62.903 flat angles P-C4'-P energy: -41.055 tors. eta vs tors. theta energy: -44.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.221429 Total energy: -582.406749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.406749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.406749 (E_RNA) where: Base-Base interactions energy: -373.994 where: short stacking energy: -176.516 Base-Backbone interact. energy: 1.046 local terms energy: -209.458359 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -53.834 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -41.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.285714 Total energy: -397.973934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.973934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.973934 (E_RNA) where: Base-Base interactions energy: -224.695 where: short stacking energy: -117.960 Base-Backbone interact. energy: -0.847 local terms energy: -172.432440 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -43.511 flat angles C4'-P-C4' energy: -54.577 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -7.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -212.234396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.234396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.234396 (E_RNA) where: Base-Base interactions energy: -78.002 where: short stacking energy: -60.953 Base-Backbone interact. energy: -0.192 local terms energy: -134.040232 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: 15.723 Dist. restrs. and SS energy: 0.000 (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: 337 Temperature: 0.900000 Total energy: -1055.057160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.057160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.057160 (E_RNA) where: Base-Base interactions energy: -762.726 where: short stacking energy: -292.616 Base-Backbone interact. energy: -2.379 local terms energy: -289.952600 where: bonds (distance) C4'-P energy: -61.394 bonds (distance) P-C4' energy: -54.680 flat angles C4'-P-C4' energy: -55.510 flat angles P-C4'-P energy: -42.130 tors. eta vs tors. theta energy: -76.238 Dist. restrs. and SS energy: 0.000 (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: 337 Temperature: 0.964286 Total energy: -1016.194708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.194708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.194708 (E_RNA) where: Base-Base interactions energy: -717.063 where: short stacking energy: -278.105 Base-Backbone interact. energy: -2.950 local terms energy: -296.182279 where: bonds (distance) C4'-P energy: -57.473 bonds (distance) P-C4' energy: -54.915 flat angles C4'-P-C4' energy: -60.417 flat angles P-C4'-P energy: -43.745 tors. eta vs tors. theta energy: -79.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.028571 Total energy: -894.249268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.249268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.249268 (E_RNA) where: Base-Base interactions energy: -648.618 where: short stacking energy: -257.745 Base-Backbone interact. energy: -0.899 local terms energy: -244.731895 where: bonds (distance) C4'-P energy: -59.491 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -53.337 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -65.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.092857 Total energy: -773.028617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.028617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.028617 (E_RNA) where: Base-Base interactions energy: -513.353 where: short stacking energy: -249.394 Base-Backbone interact. energy: -0.561 local terms energy: -259.114916 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -57.323 flat angles C4'-P-C4' energy: -59.240 flat angles P-C4'-P energy: -42.438 tors. eta vs tors. theta energy: -61.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.157143 Total energy: -637.313314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.313314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.313314 (E_RNA) where: Base-Base interactions energy: -401.049 where: short stacking energy: -193.674 Base-Backbone interact. energy: 0.250 local terms energy: -236.513979 where: bonds (distance) C4'-P energy: -50.467 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -53.157 flat angles P-C4'-P energy: -35.790 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.221429 Total energy: -591.189776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.189776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.189776 (E_RNA) where: Base-Base interactions energy: -376.829 where: short stacking energy: -175.726 Base-Backbone interact. energy: -2.095 local terms energy: -212.265418 where: bonds (distance) C4'-P energy: -54.182 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -34.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.285714 Total energy: -387.951562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.951562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.951562 (E_RNA) where: Base-Base interactions energy: -200.741 where: short stacking energy: -105.545 Base-Backbone interact. energy: -1.437 local terms energy: -185.774341 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -60.067 flat angles C4'-P-C4' energy: -48.031 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -9.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -220.850919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.850919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.850919 (E_RNA) where: Base-Base interactions energy: -79.110 where: short stacking energy: -53.796 Base-Backbone interact. energy: 3.888 local terms energy: -145.628701 where: bonds (distance) C4'-P energy: -48.279 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -38.672 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: 14.123 Dist. restrs. and SS energy: 0.000 (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: 338 Temperature: 0.900000 Total energy: -1073.023185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.023185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.023185 (E_RNA) where: Base-Base interactions energy: -771.333 where: short stacking energy: -298.597 Base-Backbone interact. energy: -3.195 local terms energy: -298.495055 where: bonds (distance) C4'-P energy: -62.740 bonds (distance) P-C4' energy: -54.260 flat angles C4'-P-C4' energy: -65.678 flat angles P-C4'-P energy: -41.188 tors. eta vs tors. theta energy: -74.629 Dist. restrs. and SS energy: 0.000 (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: 338 Temperature: 0.964286 Total energy: -1024.198213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.198213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.198213 (E_RNA) where: Base-Base interactions energy: -727.880 where: short stacking energy: -305.520 Base-Backbone interact. energy: -1.685 local terms energy: -294.632827 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -53.106 flat angles C4'-P-C4' energy: -62.538 flat angles P-C4'-P energy: -46.108 tors. eta vs tors. theta energy: -82.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.028571 Total energy: -888.531661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.531661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.531661 (E_RNA) where: Base-Base interactions energy: -626.931 where: short stacking energy: -260.568 Base-Backbone interact. energy: -2.220 local terms energy: -259.380478 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -62.378 flat angles C4'-P-C4' energy: -55.335 flat angles P-C4'-P energy: -39.540 tors. eta vs tors. theta energy: -57.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.092857 Total energy: -806.156718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.156718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.156718 (E_RNA) where: Base-Base interactions energy: -537.579 where: short stacking energy: -239.734 Base-Backbone interact. energy: -1.318 local terms energy: -267.259934 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -56.446 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -48.934 tors. eta vs tors. theta energy: -60.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.157143 Total energy: -612.254804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.254804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.254804 (E_RNA) where: Base-Base interactions energy: -392.198 where: short stacking energy: -185.289 Base-Backbone interact. energy: -0.587 local terms energy: -219.469337 where: bonds (distance) C4'-P energy: -40.446 bonds (distance) P-C4' energy: -53.657 flat angles C4'-P-C4' energy: -53.890 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.221429 Total energy: -587.166723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.166723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.166723 (E_RNA) where: Base-Base interactions energy: -362.828 where: short stacking energy: -185.433 Base-Backbone interact. energy: -2.404 local terms energy: -221.934848 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -55.068 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -39.382 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.285714 Total energy: -373.097495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.097495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.097495 (E_RNA) where: Base-Base interactions energy: -207.701 where: short stacking energy: -115.293 Base-Backbone interact. energy: -1.432 local terms energy: -163.964157 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -0.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -237.466219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.466219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.466219 (E_RNA) where: Base-Base interactions energy: -81.954 where: short stacking energy: -71.440 Base-Backbone interact. energy: -1.038 local terms energy: -154.474841 where: bonds (distance) C4'-P energy: -51.160 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: 3.206 Dist. restrs. and SS energy: 0.000 (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: 339 Temperature: 0.900000 Total energy: -1069.457231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.457231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.457231 (E_RNA) where: Base-Base interactions energy: -778.635 where: short stacking energy: -306.801 Base-Backbone interact. energy: -3.213 local terms energy: -287.609897 where: bonds (distance) C4'-P energy: -54.136 bonds (distance) P-C4' energy: -55.765 flat angles C4'-P-C4' energy: -52.902 flat angles P-C4'-P energy: -47.231 tors. eta vs tors. theta energy: -77.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.964286 Total energy: -1018.943767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.943767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.943767 (E_RNA) where: Base-Base interactions energy: -722.821 where: short stacking energy: -299.209 Base-Backbone interact. energy: -0.454 local terms energy: -295.668090 where: bonds (distance) C4'-P energy: -52.762 bonds (distance) P-C4' energy: -54.780 flat angles C4'-P-C4' energy: -65.060 flat angles P-C4'-P energy: -43.662 tors. eta vs tors. theta energy: -79.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.028571 Total energy: -891.825226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.825226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.825226 (E_RNA) where: Base-Base interactions energy: -625.001 where: short stacking energy: -260.060 Base-Backbone interact. energy: -1.338 local terms energy: -265.486120 where: bonds (distance) C4'-P energy: -55.714 bonds (distance) P-C4' energy: -52.103 flat angles C4'-P-C4' energy: -58.560 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -59.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.092857 Total energy: -796.666010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.666010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.666010 (E_RNA) where: Base-Base interactions energy: -543.750 where: short stacking energy: -246.366 Base-Backbone interact. energy: -2.451 local terms energy: -250.464583 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -49.718 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -41.332 tors. eta vs tors. theta energy: -68.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.157143 Total energy: -611.556709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.556709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.556709 (E_RNA) where: Base-Base interactions energy: -397.131 where: short stacking energy: -210.998 Base-Backbone interact. energy: -0.480 local terms energy: -213.945697 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -55.780 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -41.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.221429 Total energy: -583.567564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.567564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.567564 (E_RNA) where: Base-Base interactions energy: -363.343 where: short stacking energy: -186.855 Base-Backbone interact. energy: -0.801 local terms energy: -219.424065 where: bonds (distance) C4'-P energy: -56.612 bonds (distance) P-C4' energy: -52.615 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.285714 Total energy: -435.877929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.877929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.877929 (E_RNA) where: Base-Base interactions energy: -259.202 where: short stacking energy: -135.860 Base-Backbone interact. energy: 0.783 local terms energy: -177.459626 where: bonds (distance) C4'-P energy: -54.354 bonds (distance) P-C4' energy: -46.476 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -11.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -237.775297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.775297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.775297 (E_RNA) where: Base-Base interactions energy: -87.233 where: short stacking energy: -60.790 Base-Backbone interact. energy: -0.849 local terms energy: -149.693400 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -51.362 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: 11.255 Dist. restrs. and SS energy: 0.000 (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: 340 Temperature: 0.900000 Total energy: -1070.820257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.820257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.820257 (E_RNA) where: Base-Base interactions energy: -779.261 where: short stacking energy: -303.751 Base-Backbone interact. energy: -4.962 local terms energy: -286.597856 where: bonds (distance) C4'-P energy: -60.306 bonds (distance) P-C4' energy: -53.091 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -47.224 tors. eta vs tors. theta energy: -74.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.964286 Total energy: -983.175668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.175668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.175668 (E_RNA) where: Base-Base interactions energy: -693.280 where: short stacking energy: -277.929 Base-Backbone interact. energy: -0.248 local terms energy: -289.648108 where: bonds (distance) C4'-P energy: -59.635 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -64.593 flat angles P-C4'-P energy: -42.571 tors. eta vs tors. theta energy: -75.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.028571 Total energy: -907.148198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.148198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.148198 (E_RNA) where: Base-Base interactions energy: -643.871 where: short stacking energy: -264.556 Base-Backbone interact. energy: 2.680 local terms energy: -265.957285 where: bonds (distance) C4'-P energy: -53.376 bonds (distance) P-C4' energy: -56.280 flat angles C4'-P-C4' energy: -54.625 flat angles P-C4'-P energy: -39.436 tors. eta vs tors. theta energy: -62.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.092857 Total energy: -802.478293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.478293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.478293 (E_RNA) where: Base-Base interactions energy: -554.512 where: short stacking energy: -237.083 Base-Backbone interact. energy: -0.501 local terms energy: -247.465660 where: bonds (distance) C4'-P energy: -53.546 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -54.228 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -59.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.157143 Total energy: -577.672970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.672970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.672970 (E_RNA) where: Base-Base interactions energy: -361.625 where: short stacking energy: -179.297 Base-Backbone interact. energy: 0.511 local terms energy: -216.558945 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -54.990 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 0.000 (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: 340 Temperature: 1.221429 Total energy: -560.920367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.920367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.920367 (E_RNA) where: Base-Base interactions energy: -359.306 where: short stacking energy: -169.966 Base-Backbone interact. energy: -1.737 local terms energy: -199.877207 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -48.838 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -36.169 tors. eta vs tors. theta energy: -29.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.285714 Total energy: -418.961200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.961200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.961200 (E_RNA) where: Base-Base interactions energy: -258.054 where: short stacking energy: -130.562 Base-Backbone interact. energy: 3.123 local terms energy: -164.029708 where: bonds (distance) C4'-P energy: -47.640 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -46.377 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -5.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -234.829838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.829838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.829838 (E_RNA) where: Base-Base interactions energy: -91.883 where: short stacking energy: -66.895 Base-Backbone interact. energy: 2.117 local terms energy: -145.063883 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: 4.851 Dist. restrs. and SS energy: 0.000 (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: 341 Temperature: 0.900000 Total energy: -1088.544394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.544394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.544394 (E_RNA) where: Base-Base interactions energy: -794.182 where: short stacking energy: -314.145 Base-Backbone interact. energy: -2.561 local terms energy: -291.802036 where: bonds (distance) C4'-P energy: -53.147 bonds (distance) P-C4' energy: -55.818 flat angles C4'-P-C4' energy: -61.440 flat angles P-C4'-P energy: -45.665 tors. eta vs tors. theta energy: -75.733 Dist. restrs. and SS energy: 0.000 (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: 341 Temperature: 0.964286 Total energy: -1012.566951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.566951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.566951 (E_RNA) where: Base-Base interactions energy: -740.735 where: short stacking energy: -300.959 Base-Backbone interact. energy: 4.202 local terms energy: -276.033843 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -57.018 flat angles P-C4'-P energy: -43.824 tors. eta vs tors. theta energy: -83.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.028571 Total energy: -914.437978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.437978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.437978 (E_RNA) where: Base-Base interactions energy: -643.835 where: short stacking energy: -278.030 Base-Backbone interact. energy: -1.724 local terms energy: -268.878357 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -55.879 flat angles C4'-P-C4' energy: -61.979 flat angles P-C4'-P energy: -40.467 tors. eta vs tors. theta energy: -66.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.092857 Total energy: -787.549826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.549826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.549826 (E_RNA) where: Base-Base interactions energy: -532.626 where: short stacking energy: -221.601 Base-Backbone interact. energy: -1.652 local terms energy: -253.272285 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -57.068 flat angles C4'-P-C4' energy: -61.600 flat angles P-C4'-P energy: -39.571 tors. eta vs tors. theta energy: -54.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.157143 Total energy: -593.098367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.098367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.098367 (E_RNA) where: Base-Base interactions energy: -374.519 where: short stacking energy: -183.600 Base-Backbone interact. energy: 0.906 local terms energy: -219.485871 where: bonds (distance) C4'-P energy: -41.982 bonds (distance) P-C4' energy: -57.727 flat angles C4'-P-C4' energy: -53.030 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -32.161 Dist. restrs. and SS energy: 0.000 (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: 341 Temperature: 1.221429 Total energy: -580.958232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.958232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.958232 (E_RNA) where: Base-Base interactions energy: -350.098 where: short stacking energy: -175.355 Base-Backbone interact. energy: -1.357 local terms energy: -231.300438 where: bonds (distance) C4'-P energy: -56.923 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -47.877 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.797 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.285714 Total energy: -373.891915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.891915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.891915 (E_RNA) where: Base-Base interactions energy: -212.942 where: short stacking energy: -101.183 Base-Backbone interact. energy: -1.586 local terms energy: -159.363542 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -57.822 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -1.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -242.141795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.141795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.141795 (E_RNA) where: Base-Base interactions energy: -84.217 where: short stacking energy: -78.523 Base-Backbone interact. energy: 0.790 local terms energy: -158.714207 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -58.839 flat angles C4'-P-C4' energy: -38.159 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: 3.238 Dist. restrs. and SS energy: 0.000 (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: 342 Temperature: 0.900000 Total energy: -1072.953760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.953760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.953760 (E_RNA) where: Base-Base interactions energy: -788.625 where: short stacking energy: -320.025 Base-Backbone interact. energy: -1.452 local terms energy: -282.876375 where: bonds (distance) C4'-P energy: -50.098 bonds (distance) P-C4' energy: -55.205 flat angles C4'-P-C4' energy: -59.527 flat angles P-C4'-P energy: -41.829 tors. eta vs tors. theta energy: -76.218 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: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.964286 Total energy: -1038.741593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.741593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.741593 (E_RNA) where: Base-Base interactions energy: -749.182 where: short stacking energy: -301.027 Base-Backbone interact. energy: -2.901 local terms energy: -286.658777 where: bonds (distance) C4'-P energy: -51.729 bonds (distance) P-C4' energy: -50.819 flat angles C4'-P-C4' energy: -61.754 flat angles P-C4'-P energy: -47.248 tors. eta vs tors. theta energy: -75.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 342 Temperature: 1.028571 Total energy: -884.030307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.030307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.030307 (E_RNA) where: Base-Base interactions energy: -633.814 where: short stacking energy: -257.171 Base-Backbone interact. energy: 0.621 local terms energy: -250.837630 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -45.294 flat angles C4'-P-C4' energy: -51.397 flat angles P-C4'-P energy: -39.480 tors. eta vs tors. theta energy: -67.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.092857 Total energy: -806.774745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.774745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.774745 (E_RNA) where: Base-Base interactions energy: -544.258 where: short stacking energy: -236.079 Base-Backbone interact. energy: -1.491 local terms energy: -261.025070 where: bonds (distance) C4'-P energy: -54.533 bonds (distance) P-C4' energy: -58.347 flat angles C4'-P-C4' energy: -57.144 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -59.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.157143 Total energy: -588.083162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.083162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.083162 (E_RNA) where: Base-Base interactions energy: -353.361 where: short stacking energy: -151.791 Base-Backbone interact. energy: -2.355 local terms energy: -232.366992 where: bonds (distance) C4'-P energy: -53.631 bonds (distance) P-C4' energy: -56.055 flat angles C4'-P-C4' energy: -52.685 flat angles P-C4'-P energy: -36.879 tors. eta vs tors. theta energy: -33.117 Dist. restrs. and SS energy: 0.000 (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: 342 Temperature: 1.221429 Total energy: -563.084826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.084826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.084826 (E_RNA) where: Base-Base interactions energy: -341.709 where: short stacking energy: -162.034 Base-Backbone interact. energy: -0.364 local terms energy: -221.011655 where: bonds (distance) C4'-P energy: -51.905 bonds (distance) P-C4' energy: -57.611 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.285714 Total energy: -424.803014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.803014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.803014 (E_RNA) where: Base-Base interactions energy: -233.468 where: short stacking energy: -121.337 Base-Backbone interact. energy: 3.706 local terms energy: -195.041531 where: bonds (distance) C4'-P energy: -57.251 bonds (distance) P-C4' energy: -51.315 flat angles C4'-P-C4' energy: -40.934 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -16.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -241.700248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.700248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.700248 (E_RNA) where: Base-Base interactions energy: -94.336 where: short stacking energy: -76.094 Base-Backbone interact. energy: -0.329 local terms energy: -147.034750 where: bonds (distance) C4'-P energy: -45.817 bonds (distance) P-C4' energy: -38.347 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: 7.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1067.758371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.758371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.758371 (E_RNA) where: Base-Base interactions energy: -776.043 where: short stacking energy: -308.997 Base-Backbone interact. energy: -1.654 local terms energy: -290.061056 where: bonds (distance) C4'-P energy: -52.020 bonds (distance) P-C4' energy: -59.485 flat angles C4'-P-C4' energy: -57.735 flat angles P-C4'-P energy: -44.496 tors. eta vs tors. theta energy: -76.325 Dist. restrs. and SS energy: 0.000 (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: 343 Temperature: 0.964286 Total energy: -1034.063691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.063691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.063691 (E_RNA) where: Base-Base interactions energy: -734.658 where: short stacking energy: -308.361 Base-Backbone interact. energy: -0.368 local terms energy: -299.037762 where: bonds (distance) C4'-P energy: -56.113 bonds (distance) P-C4' energy: -51.461 flat angles C4'-P-C4' energy: -66.421 flat angles P-C4'-P energy: -46.558 tors. eta vs tors. theta energy: -78.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.028571 Total energy: -924.851973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.851973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.851973 (E_RNA) where: Base-Base interactions energy: -657.886 where: short stacking energy: -280.574 Base-Backbone interact. energy: -1.577 local terms energy: -265.388494 where: bonds (distance) C4'-P energy: -50.077 bonds (distance) P-C4' energy: -53.559 flat angles C4'-P-C4' energy: -62.093 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -65.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.092857 Total energy: -835.959659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.959659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.959659 (E_RNA) where: Base-Base interactions energy: -566.062 where: short stacking energy: -242.091 Base-Backbone interact. energy: -1.145 local terms energy: -268.752233 where: bonds (distance) C4'-P energy: -54.030 bonds (distance) P-C4' energy: -54.612 flat angles C4'-P-C4' energy: -53.559 flat angles P-C4'-P energy: -46.790 tors. eta vs tors. theta energy: -59.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.157143 Total energy: -653.305997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.305997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.305997 (E_RNA) where: Base-Base interactions energy: -416.310 where: short stacking energy: -186.804 Base-Backbone interact. energy: -3.574 local terms energy: -233.422344 where: bonds (distance) C4'-P energy: -53.371 bonds (distance) P-C4' energy: -54.372 flat angles C4'-P-C4' energy: -56.366 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.221429 Total energy: -577.880148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.880148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.880148 (E_RNA) where: Base-Base interactions energy: -358.803 where: short stacking energy: -179.869 Base-Backbone interact. energy: -1.533 local terms energy: -217.543764 where: bonds (distance) C4'-P energy: -48.927 bonds (distance) P-C4' energy: -55.241 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.285714 Total energy: -420.312179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.312179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.312179 (E_RNA) where: Base-Base interactions energy: -257.268 where: short stacking energy: -126.347 Base-Backbone interact. energy: 1.774 local terms energy: -164.818353 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -6.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -268.763053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.763053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.763053 (E_RNA) where: Base-Base interactions energy: -105.542 where: short stacking energy: -79.856 Base-Backbone interact. energy: 0.629 local terms energy: -163.850218 where: bonds (distance) C4'-P energy: -51.398 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -6.698 Dist. restrs. and SS energy: 0.000 (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: 344 Temperature: 0.900000 Total energy: -1077.688923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.688923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.688923 (E_RNA) where: Base-Base interactions energy: -782.731 where: short stacking energy: -310.524 Base-Backbone interact. energy: -2.912 local terms energy: -292.045466 where: bonds (distance) C4'-P energy: -58.552 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -64.677 flat angles P-C4'-P energy: -45.417 tors. eta vs tors. theta energy: -73.210 Dist. restrs. and SS energy: 0.000 (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: 344 Temperature: 0.964286 Total energy: -1014.876670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.876670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.876670 (E_RNA) where: Base-Base interactions energy: -724.296 where: short stacking energy: -317.827 Base-Backbone interact. energy: -1.730 local terms energy: -288.851292 where: bonds (distance) C4'-P energy: -50.561 bonds (distance) P-C4' energy: -51.328 flat angles C4'-P-C4' energy: -62.166 flat angles P-C4'-P energy: -43.476 tors. eta vs tors. theta energy: -81.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.028571 Total energy: -931.453845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.453845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.453845 (E_RNA) where: Base-Base interactions energy: -660.798 where: short stacking energy: -284.922 Base-Backbone interact. energy: -0.455 local terms energy: -270.201169 where: bonds (distance) C4'-P energy: -60.034 bonds (distance) P-C4' energy: -55.096 flat angles C4'-P-C4' energy: -54.691 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -66.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.092857 Total energy: -808.685994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.685994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.685994 (E_RNA) where: Base-Base interactions energy: -551.811 where: short stacking energy: -241.856 Base-Backbone interact. energy: -2.782 local terms energy: -254.093313 where: bonds (distance) C4'-P energy: -55.034 bonds (distance) P-C4' energy: -53.077 flat angles C4'-P-C4' energy: -52.647 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -60.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.157143 Total energy: -651.743721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.743721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.743721 (E_RNA) where: Base-Base interactions energy: -413.735 where: short stacking energy: -185.737 Base-Backbone interact. energy: -2.307 local terms energy: -235.702037 where: bonds (distance) C4'-P energy: -53.461 bonds (distance) P-C4' energy: -51.002 flat angles C4'-P-C4' energy: -58.362 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 0.000 (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: 344 Temperature: 1.221429 Total energy: -618.592264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.592264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.592264 (E_RNA) where: Base-Base interactions energy: -375.322 where: short stacking energy: -195.086 Base-Backbone interact. energy: 2.544 local terms energy: -245.814945 where: bonds (distance) C4'-P energy: -46.740 bonds (distance) P-C4' energy: -56.462 flat angles C4'-P-C4' energy: -59.401 flat angles P-C4'-P energy: -36.826 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.285714 Total energy: -459.431370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.431370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.431370 (E_RNA) where: Base-Base interactions energy: -262.647 where: short stacking energy: -138.228 Base-Backbone interact. energy: 0.677 local terms energy: -197.460780 where: bonds (distance) C4'-P energy: -53.122 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -47.737 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -10.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -246.879253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.879253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.879253 (E_RNA) where: Base-Base interactions energy: -94.192 where: short stacking energy: -66.816 Base-Backbone interact. energy: -2.345 local terms energy: -150.341942 where: bonds (distance) C4'-P energy: -46.868 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: 3.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1063.817675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.817675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.817675 (E_RNA) where: Base-Base interactions energy: -767.283 where: short stacking energy: -304.043 Base-Backbone interact. energy: -3.345 local terms energy: -293.188887 where: bonds (distance) C4'-P energy: -60.832 bonds (distance) P-C4' energy: -56.419 flat angles C4'-P-C4' energy: -60.447 flat angles P-C4'-P energy: -37.826 tors. eta vs tors. theta energy: -77.665 Dist. restrs. and SS energy: 0.000 (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: 345 Temperature: 0.964286 Total energy: -1019.190315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.190315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.190315 (E_RNA) where: Base-Base interactions energy: -712.911 where: short stacking energy: -306.508 Base-Backbone interact. energy: -4.291 local terms energy: -301.987496 where: bonds (distance) C4'-P energy: -51.228 bonds (distance) P-C4' energy: -58.595 flat angles C4'-P-C4' energy: -64.210 flat angles P-C4'-P energy: -44.029 tors. eta vs tors. theta energy: -83.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.028571 Total energy: -901.940742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.940742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.940742 (E_RNA) where: Base-Base interactions energy: -635.273 where: short stacking energy: -265.862 Base-Backbone interact. energy: -1.242 local terms energy: -265.426094 where: bonds (distance) C4'-P energy: -41.706 bonds (distance) P-C4' energy: -60.875 flat angles C4'-P-C4' energy: -60.507 flat angles P-C4'-P energy: -38.216 tors. eta vs tors. theta energy: -64.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.092857 Total energy: -816.356481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.356481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.356481 (E_RNA) where: Base-Base interactions energy: -556.968 where: short stacking energy: -240.647 Base-Backbone interact. energy: -1.022 local terms energy: -258.366483 where: bonds (distance) C4'-P energy: -49.858 bonds (distance) P-C4' energy: -57.428 flat angles C4'-P-C4' energy: -51.402 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -65.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.157143 Total energy: -617.914636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.914636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.914636 (E_RNA) where: Base-Base interactions energy: -397.941 where: short stacking energy: -188.836 Base-Backbone interact. energy: 1.317 local terms energy: -221.290555 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -57.895 flat angles C4'-P-C4' energy: -58.468 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -35.355 Dist. restrs. and SS energy: 0.000 (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: 345 Temperature: 1.221429 Total energy: -595.449357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.449357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.449357 (E_RNA) where: Base-Base interactions energy: -369.418 where: short stacking energy: -184.657 Base-Backbone interact. energy: 0.620 local terms energy: -226.651361 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -49.345 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.285714 Total energy: -456.522872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.522872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.522872 (E_RNA) where: Base-Base interactions energy: -287.323 where: short stacking energy: -159.382 Base-Backbone interact. energy: -1.947 local terms energy: -167.252781 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -59.307 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -19.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -219.126292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.126292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.126292 (E_RNA) where: Base-Base interactions energy: -63.896 where: short stacking energy: -58.214 Base-Backbone interact. energy: 1.173 local terms energy: -156.403316 where: bonds (distance) C4'-P energy: -46.698 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -45.140 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: 9.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1047.450805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.450805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.450805 (E_RNA) where: Base-Base interactions energy: -733.275 where: short stacking energy: -298.807 Base-Backbone interact. energy: -3.682 local terms energy: -310.493503 where: bonds (distance) C4'-P energy: -63.842 bonds (distance) P-C4' energy: -56.910 flat angles C4'-P-C4' energy: -64.301 flat angles P-C4'-P energy: -38.415 tors. eta vs tors. theta energy: -87.026 Dist. restrs. and SS energy: 0.000 (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: 346 Temperature: 0.964286 Total energy: -1036.108039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.108039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.108039 (E_RNA) where: Base-Base interactions energy: -743.589 where: short stacking energy: -296.066 Base-Backbone interact. energy: -2.898 local terms energy: -289.621148 where: bonds (distance) C4'-P energy: -55.701 bonds (distance) P-C4' energy: -56.065 flat angles C4'-P-C4' energy: -69.337 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -74.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.028571 Total energy: -902.336909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.336909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.336909 (E_RNA) where: Base-Base interactions energy: -626.220 where: short stacking energy: -272.377 Base-Backbone interact. energy: -0.593 local terms energy: -275.523542 where: bonds (distance) C4'-P energy: -59.512 bonds (distance) P-C4' energy: -53.461 flat angles C4'-P-C4' energy: -59.627 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -65.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.092857 Total energy: -853.398692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.398692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.398692 (E_RNA) where: Base-Base interactions energy: -577.387 where: short stacking energy: -258.999 Base-Backbone interact. energy: 0.998 local terms energy: -277.009667 where: bonds (distance) C4'-P energy: -61.069 bonds (distance) P-C4' energy: -60.422 flat angles C4'-P-C4' energy: -52.154 flat angles P-C4'-P energy: -42.068 tors. eta vs tors. theta energy: -61.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.157143 Total energy: -611.323597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.323597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.323597 (E_RNA) where: Base-Base interactions energy: -379.730 where: short stacking energy: -186.002 Base-Backbone interact. energy: -1.219 local terms energy: -230.415716 where: bonds (distance) C4'-P energy: -49.977 bonds (distance) P-C4' energy: -56.897 flat angles C4'-P-C4' energy: -55.134 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -32.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.221429 Total energy: -584.185034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.185034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.185034 (E_RNA) where: Base-Base interactions energy: -368.584 where: short stacking energy: -165.112 Base-Backbone interact. energy: 1.756 local terms energy: -217.356852 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -59.065 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -33.703 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: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.285714 Total energy: -447.189505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.189505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.189505 (E_RNA) where: Base-Base interactions energy: -248.457 where: short stacking energy: -121.841 Base-Backbone interact. energy: -1.053 local terms energy: -197.679591 where: bonds (distance) C4'-P energy: -48.131 bonds (distance) P-C4' energy: -59.522 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -12.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -232.566127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.566127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.566127 (E_RNA) where: Base-Base interactions energy: -83.320 where: short stacking energy: -67.375 Base-Backbone interact. energy: 0.650 local terms energy: -149.896095 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -49.170 flat angles C4'-P-C4' energy: -42.723 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: 16.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1039.106794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.106794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.106794 (E_RNA) where: Base-Base interactions energy: -743.754 where: short stacking energy: -313.558 Base-Backbone interact. energy: -1.864 local terms energy: -293.489728 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -60.948 flat angles C4'-P-C4' energy: -63.600 flat angles P-C4'-P energy: -38.806 tors. eta vs tors. theta energy: -80.051 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: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.964286 Total energy: -1038.370008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.370008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.370008 (E_RNA) where: Base-Base interactions energy: -747.018 where: short stacking energy: -295.784 Base-Backbone interact. energy: -1.672 local terms energy: -289.679968 where: bonds (distance) C4'-P energy: -54.190 bonds (distance) P-C4' energy: -55.009 flat angles C4'-P-C4' energy: -59.195 flat angles P-C4'-P energy: -48.123 tors. eta vs tors. theta energy: -73.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.028571 Total energy: -889.417863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.417863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.417863 (E_RNA) where: Base-Base interactions energy: -609.235 where: short stacking energy: -268.020 Base-Backbone interact. energy: -0.015 local terms energy: -280.168063 where: bonds (distance) C4'-P energy: -55.135 bonds (distance) P-C4' energy: -54.979 flat angles C4'-P-C4' energy: -62.318 flat angles P-C4'-P energy: -39.540 tors. eta vs tors. theta energy: -68.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.092857 Total energy: -845.865381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.865381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.865381 (E_RNA) where: Base-Base interactions energy: -565.021 where: short stacking energy: -250.747 Base-Backbone interact. energy: -0.899 local terms energy: -279.945688 where: bonds (distance) C4'-P energy: -55.447 bonds (distance) P-C4' energy: -58.948 flat angles C4'-P-C4' energy: -60.176 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -71.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.157143 Total energy: -625.747165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.747165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.747165 (E_RNA) where: Base-Base interactions energy: -376.955 where: short stacking energy: -181.371 Base-Backbone interact. energy: -2.154 local terms energy: -246.637969 where: bonds (distance) C4'-P energy: -63.255 bonds (distance) P-C4' energy: -56.364 flat angles C4'-P-C4' energy: -57.141 flat angles P-C4'-P energy: -36.555 tors. eta vs tors. theta energy: -33.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.221429 Total energy: -601.189585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.189585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.189585 (E_RNA) where: Base-Base interactions energy: -370.495 where: short stacking energy: -162.161 Base-Backbone interact. energy: -1.934 local terms energy: -228.760037 where: bonds (distance) C4'-P energy: -53.011 bonds (distance) P-C4' energy: -59.626 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -37.555 tors. eta vs tors. theta energy: -29.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.285714 Total energy: -426.637422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.637422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.637422 (E_RNA) where: Base-Base interactions energy: -253.999 where: short stacking energy: -133.723 Base-Backbone interact. energy: -1.379 local terms energy: -171.259587 where: bonds (distance) C4'-P energy: -50.376 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -9.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -231.394354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.394354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.394354 (E_RNA) where: Base-Base interactions energy: -90.678 where: short stacking energy: -76.417 Base-Backbone interact. energy: 1.457 local terms energy: -142.173289 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: 14.225 Dist. restrs. and SS energy: 0.000 (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: 348 Temperature: 0.900000 Total energy: -1064.961481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.961481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.961481 (E_RNA) where: Base-Base interactions energy: -774.441 where: short stacking energy: -312.788 Base-Backbone interact. energy: -2.859 local terms energy: -287.661134 where: bonds (distance) C4'-P energy: -52.310 bonds (distance) P-C4' energy: -56.643 flat angles C4'-P-C4' energy: -59.833 flat angles P-C4'-P energy: -40.546 tors. eta vs tors. theta energy: -78.330 Dist. restrs. and SS energy: 0.000 (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: 348 Temperature: 0.964286 Total energy: -1017.116320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.116320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.116320 (E_RNA) where: Base-Base interactions energy: -719.954 where: short stacking energy: -295.274 Base-Backbone interact. energy: -0.311 local terms energy: -296.851068 where: bonds (distance) C4'-P energy: -59.671 bonds (distance) P-C4' energy: -50.136 flat angles C4'-P-C4' energy: -60.698 flat angles P-C4'-P energy: -43.837 tors. eta vs tors. theta energy: -82.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.028571 Total energy: -858.247491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.247491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.247491 (E_RNA) where: Base-Base interactions energy: -582.046 where: short stacking energy: -262.120 Base-Backbone interact. energy: -1.120 local terms energy: -275.081208 where: bonds (distance) C4'-P energy: -53.374 bonds (distance) P-C4' energy: -57.585 flat angles C4'-P-C4' energy: -60.158 flat angles P-C4'-P energy: -41.016 tors. eta vs tors. theta energy: -62.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 348 Temperature: 1.092857 Total energy: -866.503900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.503900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.503900 (E_RNA) where: Base-Base interactions energy: -612.601 where: short stacking energy: -257.595 Base-Backbone interact. energy: 0.018 local terms energy: -253.920487 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -65.798 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -68.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.157143 Total energy: -609.739844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.739844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.739844 (E_RNA) where: Base-Base interactions energy: -381.488 where: short stacking energy: -164.144 Base-Backbone interact. energy: -2.151 local terms energy: -226.100049 where: bonds (distance) C4'-P energy: -53.580 bonds (distance) P-C4' energy: -56.559 flat angles C4'-P-C4' energy: -54.019 flat angles P-C4'-P energy: -36.985 tors. eta vs tors. theta energy: -24.957 Dist. restrs. and SS energy: 0.000 (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: 348 Temperature: 1.221429 Total energy: -564.006754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.006754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.006754 (E_RNA) where: Base-Base interactions energy: -361.610 where: short stacking energy: -189.021 Base-Backbone interact. energy: 0.660 local terms energy: -203.056633 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -54.912 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.285714 Total energy: -452.358431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.358431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.358431 (E_RNA) where: Base-Base interactions energy: -262.529 where: short stacking energy: -139.495 Base-Backbone interact. energy: 1.249 local terms energy: -191.078238 where: bonds (distance) C4'-P energy: -53.906 bonds (distance) P-C4' energy: -60.737 flat angles C4'-P-C4' energy: -56.662 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -6.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -229.510095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.510095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.510095 (E_RNA) where: Base-Base interactions energy: -66.536 where: short stacking energy: -53.112 Base-Backbone interact. energy: 2.776 local terms energy: -165.749623 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -63.405 flat angles C4'-P-C4' energy: -47.805 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: 13.514 Dist. restrs. and SS energy: 0.000 (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: 349 Temperature: 0.900000 Total energy: -1085.914530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.914530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.914530 (E_RNA) where: Base-Base interactions energy: -792.585 where: short stacking energy: -301.592 Base-Backbone interact. energy: -1.389 local terms energy: -291.941224 where: bonds (distance) C4'-P energy: -54.567 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -66.022 flat angles P-C4'-P energy: -44.778 tors. eta vs tors. theta energy: -73.903 Dist. restrs. and SS energy: 0.000 (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: 349 Temperature: 0.964286 Total energy: -1009.385547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.385547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.385547 (E_RNA) where: Base-Base interactions energy: -720.136 where: short stacking energy: -306.187 Base-Backbone interact. energy: -1.583 local terms energy: -287.666443 where: bonds (distance) C4'-P energy: -52.210 bonds (distance) P-C4' energy: -51.647 flat angles C4'-P-C4' energy: -61.078 flat angles P-C4'-P energy: -39.499 tors. eta vs tors. theta energy: -83.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.028571 Total energy: -890.116627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.116627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.116627 (E_RNA) where: Base-Base interactions energy: -611.271 where: short stacking energy: -270.213 Base-Backbone interact. energy: -0.960 local terms energy: -277.886135 where: bonds (distance) C4'-P energy: -54.413 bonds (distance) P-C4' energy: -54.827 flat angles C4'-P-C4' energy: -57.283 flat angles P-C4'-P energy: -38.698 tors. eta vs tors. theta energy: -72.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.092857 Total energy: -890.044171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.044171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.044171 (E_RNA) where: Base-Base interactions energy: -612.560 where: short stacking energy: -262.227 Base-Backbone interact. energy: -2.400 local terms energy: -275.084956 where: bonds (distance) C4'-P energy: -48.417 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -66.372 flat angles P-C4'-P energy: -42.090 tors. eta vs tors. theta energy: -65.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.157143 Total energy: -614.013268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.013268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.013268 (E_RNA) where: Base-Base interactions energy: -400.055 where: short stacking energy: -167.848 Base-Backbone interact. energy: -1.485 local terms energy: -212.472976 where: bonds (distance) C4'-P energy: -57.584 bonds (distance) P-C4' energy: -55.079 flat angles C4'-P-C4' energy: -51.760 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -25.275 Dist. restrs. and SS energy: 0.000 (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: 349 Temperature: 1.221429 Total energy: -582.163178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.163178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.163178 (E_RNA) where: Base-Base interactions energy: -366.720 where: short stacking energy: -187.701 Base-Backbone interact. energy: -1.360 local terms energy: -214.082934 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -55.573 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.285714 Total energy: -463.359769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.359769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.359769 (E_RNA) where: Base-Base interactions energy: -293.754 where: short stacking energy: -143.811 Base-Backbone interact. energy: 1.547 local terms energy: -171.153517 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -49.175 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -27.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -229.541711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.541711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.541711 (E_RNA) where: Base-Base interactions energy: -76.163 where: short stacking energy: -59.388 Base-Backbone interact. energy: 2.820 local terms energy: -156.198157 where: bonds (distance) C4'-P energy: -53.801 bonds (distance) P-C4' energy: -51.372 flat angles C4'-P-C4' energy: -37.480 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: 4.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1086.660020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.660020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.660020 (E_RNA) where: Base-Base interactions energy: -790.362 where: short stacking energy: -319.936 Base-Backbone interact. energy: -1.119 local terms energy: -295.179484 where: bonds (distance) C4'-P energy: -55.465 bonds (distance) P-C4' energy: -53.211 flat angles C4'-P-C4' energy: -55.424 flat angles P-C4'-P energy: -51.398 tors. eta vs tors. theta energy: -79.681 Dist. restrs. and SS energy: 0.000 (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: 350 Temperature: 0.964286 Total energy: -1031.517805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.517805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.517805 (E_RNA) where: Base-Base interactions energy: -714.260 where: short stacking energy: -309.352 Base-Backbone interact. energy: 0.270 local terms energy: -317.528301 where: bonds (distance) C4'-P energy: -56.541 bonds (distance) P-C4' energy: -56.656 flat angles C4'-P-C4' energy: -69.912 flat angles P-C4'-P energy: -49.550 tors. eta vs tors. theta energy: -84.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.028571 Total energy: -904.170474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.170474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.170474 (E_RNA) where: Base-Base interactions energy: -624.286 where: short stacking energy: -265.664 Base-Backbone interact. energy: -1.453 local terms energy: -278.431906 where: bonds (distance) C4'-P energy: -52.253 bonds (distance) P-C4' energy: -57.828 flat angles C4'-P-C4' energy: -64.001 flat angles P-C4'-P energy: -45.904 tors. eta vs tors. theta energy: -58.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.092857 Total energy: -851.448999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.448999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.448999 (E_RNA) where: Base-Base interactions energy: -586.625 where: short stacking energy: -251.814 Base-Backbone interact. energy: -1.437 local terms energy: -263.386819 where: bonds (distance) C4'-P energy: -56.463 bonds (distance) P-C4' energy: -49.471 flat angles C4'-P-C4' energy: -55.162 flat angles P-C4'-P energy: -38.275 tors. eta vs tors. theta energy: -64.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.157143 Total energy: -606.304375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.304375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.304375 (E_RNA) where: Base-Base interactions energy: -411.885 where: short stacking energy: -183.062 Base-Backbone interact. energy: 0.750 local terms energy: -195.168511 where: bonds (distance) C4'-P energy: -48.909 bonds (distance) P-C4' energy: -53.771 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -26.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.221429 Total energy: -534.002173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.002173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.002173 (E_RNA) where: Base-Base interactions energy: -334.067 where: short stacking energy: -152.730 Base-Backbone interact. energy: 5.181 local terms energy: -205.116415 where: bonds (distance) C4'-P energy: -48.401 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -24.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.285714 Total energy: -440.314302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.314302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.314302 (E_RNA) where: Base-Base interactions energy: -267.196 where: short stacking energy: -131.371 Base-Backbone interact. energy: -1.574 local terms energy: -171.543611 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -12.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -208.957767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.957767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.957767 (E_RNA) where: Base-Base interactions energy: -74.827 where: short stacking energy: -64.770 Base-Backbone interact. energy: 2.494 local terms energy: -136.625095 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -50.933 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: 14.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1067.766975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.766975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.766975 (E_RNA) where: Base-Base interactions energy: -766.211 where: short stacking energy: -309.279 Base-Backbone interact. energy: -0.615 local terms energy: -300.941140 where: bonds (distance) C4'-P energy: -60.717 bonds (distance) P-C4' energy: -55.518 flat angles C4'-P-C4' energy: -62.616 flat angles P-C4'-P energy: -41.704 tors. eta vs tors. theta energy: -80.386 Dist. restrs. and SS energy: 0.000 (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: 351 Temperature: 0.964286 Total energy: -1019.883895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.883895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.883895 (E_RNA) where: Base-Base interactions energy: -703.620 where: short stacking energy: -305.193 Base-Backbone interact. energy: -0.252 local terms energy: -316.011079 where: bonds (distance) C4'-P energy: -59.026 bonds (distance) P-C4' energy: -60.992 flat angles C4'-P-C4' energy: -62.993 flat angles P-C4'-P energy: -46.289 tors. eta vs tors. theta energy: -86.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.028571 Total energy: -872.135087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.135087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.135087 (E_RNA) where: Base-Base interactions energy: -622.185 where: short stacking energy: -264.354 Base-Backbone interact. energy: 0.677 local terms energy: -250.627829 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -59.438 flat angles C4'-P-C4' energy: -56.881 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -63.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.092857 Total energy: -859.856290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.856290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.856290 (E_RNA) where: Base-Base interactions energy: -597.670 where: short stacking energy: -270.642 Base-Backbone interact. energy: -1.052 local terms energy: -261.134836 where: bonds (distance) C4'-P energy: -49.499 bonds (distance) P-C4' energy: -51.481 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -75.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.157143 Total energy: -592.488309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.488309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.488309 (E_RNA) where: Base-Base interactions energy: -381.455 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.296 local terms energy: -210.737907 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -49.596 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -27.659 Dist. restrs. and SS energy: 0.000 (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: 351 Temperature: 1.221429 Total energy: -555.459986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.459986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.459986 (E_RNA) where: Base-Base interactions energy: -324.581 where: short stacking energy: -169.034 Base-Backbone interact. energy: -1.216 local terms energy: -229.662781 where: bonds (distance) C4'-P energy: -60.084 bonds (distance) P-C4' energy: -55.949 flat angles C4'-P-C4' energy: -51.520 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -31.365 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: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.285714 Total energy: -435.333199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.333199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.333199 (E_RNA) where: Base-Base interactions energy: -278.790 where: short stacking energy: -117.523 Base-Backbone interact. energy: 0.016 local terms energy: -156.559246 where: bonds (distance) C4'-P energy: -50.169 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -42.918 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -9.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -251.483044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.483044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.483044 (E_RNA) where: Base-Base interactions energy: -110.570 where: short stacking energy: -86.556 Base-Backbone interact. energy: 4.162 local terms energy: -145.074448 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -52.353 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: 8.271 Dist. restrs. and SS energy: 0.000 (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: 352 Temperature: 0.900000 Total energy: -1080.501050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.501050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.501050 (E_RNA) where: Base-Base interactions energy: -767.994 where: short stacking energy: -297.915 Base-Backbone interact. energy: -2.826 local terms energy: -309.680813 where: bonds (distance) C4'-P energy: -61.567 bonds (distance) P-C4' energy: -61.560 flat angles C4'-P-C4' energy: -62.231 flat angles P-C4'-P energy: -50.531 tors. eta vs tors. theta energy: -73.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.964286 Total energy: -1002.313411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.313411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.313411 (E_RNA) where: Base-Base interactions energy: -693.311 where: short stacking energy: -307.061 Base-Backbone interact. energy: 1.281 local terms energy: -310.284111 where: bonds (distance) C4'-P energy: -58.360 bonds (distance) P-C4' energy: -58.797 flat angles C4'-P-C4' energy: -66.701 flat angles P-C4'-P energy: -38.500 tors. eta vs tors. theta energy: -87.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.028571 Total energy: -887.422888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.422888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.422888 (E_RNA) where: Base-Base interactions energy: -609.681 where: short stacking energy: -250.561 Base-Backbone interact. energy: -1.983 local terms energy: -275.758635 where: bonds (distance) C4'-P energy: -57.012 bonds (distance) P-C4' energy: -56.060 flat angles C4'-P-C4' energy: -61.923 flat angles P-C4'-P energy: -37.865 tors. eta vs tors. theta energy: -62.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.092857 Total energy: -835.340511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.340511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.340511 (E_RNA) where: Base-Base interactions energy: -579.858 where: short stacking energy: -264.676 Base-Backbone interact. energy: -0.912 local terms energy: -254.570354 where: bonds (distance) C4'-P energy: -46.476 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -65.502 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -65.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.157143 Total energy: -656.486068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.486068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.486068 (E_RNA) where: Base-Base interactions energy: -440.020 where: short stacking energy: -198.108 Base-Backbone interact. energy: 1.724 local terms energy: -218.190462 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -54.550 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -38.688 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 0.000 (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: 352 Temperature: 1.221429 Total energy: -546.457042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.457042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.457042 (E_RNA) where: Base-Base interactions energy: -342.239 where: short stacking energy: -170.350 Base-Backbone interact. energy: 0.077 local terms energy: -204.295282 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -53.863 flat angles P-C4'-P energy: -38.516 tors. eta vs tors. theta energy: -31.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.285714 Total energy: -427.534461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.534461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.534461 (E_RNA) where: Base-Base interactions energy: -255.587 where: short stacking energy: -119.799 Base-Backbone interact. energy: -1.377 local terms energy: -170.570645 where: bonds (distance) C4'-P energy: -48.203 bonds (distance) P-C4' energy: -57.887 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -12.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -219.452383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.452383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.452383 (E_RNA) where: Base-Base interactions energy: -84.707 where: short stacking energy: -72.436 Base-Backbone interact. energy: -2.385 local terms energy: -134.382671 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -51.297 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: 10.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.022 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1084.083465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.083465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.083465 (E_RNA) where: Base-Base interactions energy: -790.412 where: short stacking energy: -321.551 Base-Backbone interact. energy: -2.554 local terms energy: -291.117849 where: bonds (distance) C4'-P energy: -56.578 bonds (distance) P-C4' energy: -58.357 flat angles C4'-P-C4' energy: -56.561 flat angles P-C4'-P energy: -42.027 tors. eta vs tors. theta energy: -77.594 Dist. restrs. and SS energy: 0.000 (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: 353 Temperature: 0.964286 Total energy: -1016.244331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.244331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.244331 (E_RNA) where: Base-Base interactions energy: -712.254 where: short stacking energy: -304.919 Base-Backbone interact. energy: 3.584 local terms energy: -307.573714 where: bonds (distance) C4'-P energy: -54.200 bonds (distance) P-C4' energy: -57.292 flat angles C4'-P-C4' energy: -67.610 flat angles P-C4'-P energy: -45.330 tors. eta vs tors. theta energy: -83.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.028571 Total energy: -914.253169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.253169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.253169 (E_RNA) where: Base-Base interactions energy: -653.459 where: short stacking energy: -286.104 Base-Backbone interact. energy: -1.239 local terms energy: -259.554899 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -55.119 flat angles C4'-P-C4' energy: -58.271 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -71.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.092857 Total energy: -835.077406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.077406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.077406 (E_RNA) where: Base-Base interactions energy: -575.047 where: short stacking energy: -253.216 Base-Backbone interact. energy: -0.234 local terms energy: -259.795849 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -56.038 flat angles C4'-P-C4' energy: -55.084 flat angles P-C4'-P energy: -48.524 tors. eta vs tors. theta energy: -56.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.157143 Total energy: -691.212820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.212820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.212820 (E_RNA) where: Base-Base interactions energy: -472.137 where: short stacking energy: -221.786 Base-Backbone interact. energy: -1.199 local terms energy: -217.898552 where: bonds (distance) C4'-P energy: -44.871 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -52.514 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.221429 Total energy: -594.990705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.990705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.990705 (E_RNA) where: Base-Base interactions energy: -382.157 where: short stacking energy: -203.203 Base-Backbone interact. energy: -1.502 local terms energy: -211.332209 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -54.902 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.285714 Total energy: -447.382059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.382059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.382059 (E_RNA) where: Base-Base interactions energy: -272.893 where: short stacking energy: -135.980 Base-Backbone interact. energy: -1.358 local terms energy: -173.130348 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -44.894 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -36.551 tors. eta vs tors. theta energy: -12.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -234.403339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.403339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.403339 (E_RNA) where: Base-Base interactions energy: -106.934 where: short stacking energy: -83.165 Base-Backbone interact. energy: 1.693 local terms energy: -129.162690 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: 7.311 Dist. restrs. and SS energy: 0.000 (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: 354 Temperature: 0.900000 Total energy: -1087.422267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.422267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.422267 (E_RNA) where: Base-Base interactions energy: -790.018 where: short stacking energy: -314.113 Base-Backbone interact. energy: 0.097 local terms energy: -297.501355 where: bonds (distance) C4'-P energy: -50.680 bonds (distance) P-C4' energy: -60.591 flat angles C4'-P-C4' energy: -58.858 flat angles P-C4'-P energy: -46.530 tors. eta vs tors. theta energy: -80.842 Dist. restrs. and SS energy: 0.000 (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: 354 Temperature: 0.964286 Total energy: -1008.214026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.214026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.214026 (E_RNA) where: Base-Base interactions energy: -705.239 where: short stacking energy: -305.439 Base-Backbone interact. energy: 2.428 local terms energy: -305.403173 where: bonds (distance) C4'-P energy: -54.044 bonds (distance) P-C4' energy: -61.104 flat angles C4'-P-C4' energy: -58.863 flat angles P-C4'-P energy: -44.282 tors. eta vs tors. theta energy: -87.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.028571 Total energy: -930.460876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.460876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.460876 (E_RNA) where: Base-Base interactions energy: -657.065 where: short stacking energy: -279.988 Base-Backbone interact. energy: -0.556 local terms energy: -272.839913 where: bonds (distance) C4'-P energy: -49.610 bonds (distance) P-C4' energy: -64.590 flat angles C4'-P-C4' energy: -54.811 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -70.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.092857 Total energy: -792.537114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.537114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.537114 (E_RNA) where: Base-Base interactions energy: -545.751 where: short stacking energy: -245.906 Base-Backbone interact. energy: 2.226 local terms energy: -249.012149 where: bonds (distance) C4'-P energy: -50.972 bonds (distance) P-C4' energy: -53.262 flat angles C4'-P-C4' energy: -59.454 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -55.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.157143 Total energy: -685.745480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.745480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.745480 (E_RNA) where: Base-Base interactions energy: -450.627 where: short stacking energy: -203.415 Base-Backbone interact. energy: -1.633 local terms energy: -233.485270 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -58.089 flat angles P-C4'-P energy: -43.929 tors. eta vs tors. theta energy: -42.533 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: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.221429 Total energy: -557.853713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.853713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.853713 (E_RNA) where: Base-Base interactions energy: -351.164 where: short stacking energy: -170.594 Base-Backbone interact. energy: -0.562 local terms energy: -206.128198 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -56.215 flat angles C4'-P-C4' energy: -41.172 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.285714 Total energy: -461.906505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.906505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.906505 (E_RNA) where: Base-Base interactions energy: -281.026 where: short stacking energy: -138.586 Base-Backbone interact. energy: 0.060 local terms energy: -180.940096 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -58.731 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -14.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -237.916558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.916558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.916558 (E_RNA) where: Base-Base interactions energy: -104.502 where: short stacking energy: -85.731 Base-Backbone interact. energy: 2.705 local terms energy: -136.120103 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -60.150 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: 15.430 Dist. restrs. and SS energy: 0.000 (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: 355 Temperature: 0.900000 Total energy: -1072.809182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.809182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.809182 (E_RNA) where: Base-Base interactions energy: -781.162 where: short stacking energy: -309.624 Base-Backbone interact. energy: -3.319 local terms energy: -288.327888 where: bonds (distance) C4'-P energy: -52.230 bonds (distance) P-C4' energy: -55.974 flat angles C4'-P-C4' energy: -56.921 flat angles P-C4'-P energy: -47.556 tors. eta vs tors. theta energy: -75.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.964286 Total energy: -1023.304085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.304085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.304085 (E_RNA) where: Base-Base interactions energy: -723.924 where: short stacking energy: -314.332 Base-Backbone interact. energy: 1.384 local terms energy: -300.764187 where: bonds (distance) C4'-P energy: -49.856 bonds (distance) P-C4' energy: -62.397 flat angles C4'-P-C4' energy: -55.305 flat angles P-C4'-P energy: -48.463 tors. eta vs tors. theta energy: -84.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 355 Temperature: 1.028571 Total energy: -917.946467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.946467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.946467 (E_RNA) where: Base-Base interactions energy: -648.561 where: short stacking energy: -261.080 Base-Backbone interact. energy: 0.730 local terms energy: -270.116169 where: bonds (distance) C4'-P energy: -54.258 bonds (distance) P-C4' energy: -58.046 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -43.315 tors. eta vs tors. theta energy: -70.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.092857 Total energy: -791.098350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.098350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.098350 (E_RNA) where: Base-Base interactions energy: -536.355 where: short stacking energy: -236.200 Base-Backbone interact. energy: -2.181 local terms energy: -252.563014 where: bonds (distance) C4'-P energy: -46.886 bonds (distance) P-C4' energy: -51.494 flat angles C4'-P-C4' energy: -58.617 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -59.579 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: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.157143 Total energy: -631.999805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.999805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.999805 (E_RNA) where: Base-Base interactions energy: -402.338 where: short stacking energy: -171.102 Base-Backbone interact. energy: 1.082 local terms energy: -230.743963 where: bonds (distance) C4'-P energy: -52.478 bonds (distance) P-C4' energy: -53.134 flat angles C4'-P-C4' energy: -56.423 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 0.000 (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: 355 Temperature: 1.221429 Total energy: -581.637191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.637191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.637191 (E_RNA) where: Base-Base interactions energy: -350.725 where: short stacking energy: -168.849 Base-Backbone interact. energy: 0.291 local terms energy: -231.202978 where: bonds (distance) C4'-P energy: -40.144 bonds (distance) P-C4' energy: -59.735 flat angles C4'-P-C4' energy: -57.958 flat angles P-C4'-P energy: -39.316 tors. eta vs tors. theta energy: -34.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.285714 Total energy: -432.427932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.427932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.427932 (E_RNA) where: Base-Base interactions energy: -272.178 where: short stacking energy: -121.481 Base-Backbone interact. energy: -1.870 local terms energy: -158.379889 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -49.999 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -10.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -221.989762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.989762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.989762 (E_RNA) where: Base-Base interactions energy: -80.651 where: short stacking energy: -77.669 Base-Backbone interact. energy: -1.500 local terms energy: -139.839063 where: bonds (distance) C4'-P energy: -49.054 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: 4.511 Dist. restrs. and SS energy: 0.000 (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: 356 Temperature: 0.900000 Total energy: -1062.130026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.130026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.130026 (E_RNA) where: Base-Base interactions energy: -772.914 where: short stacking energy: -306.336 Base-Backbone interact. energy: -3.077 local terms energy: -286.138457 where: bonds (distance) C4'-P energy: -51.177 bonds (distance) P-C4' energy: -59.807 flat angles C4'-P-C4' energy: -55.970 flat angles P-C4'-P energy: -44.770 tors. eta vs tors. theta energy: -74.415 Dist. restrs. and SS energy: 0.000 (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: 356 Temperature: 0.964286 Total energy: -1032.428882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.428882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.428882 (E_RNA) where: Base-Base interactions energy: -726.881 where: short stacking energy: -306.703 Base-Backbone interact. energy: 1.543 local terms energy: -307.090735 where: bonds (distance) C4'-P energy: -49.220 bonds (distance) P-C4' energy: -60.396 flat angles C4'-P-C4' energy: -67.036 flat angles P-C4'-P energy: -49.321 tors. eta vs tors. theta energy: -81.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.028571 Total energy: -894.732117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.732117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.732117 (E_RNA) where: Base-Base interactions energy: -623.718 where: short stacking energy: -252.934 Base-Backbone interact. energy: -1.160 local terms energy: -269.853834 where: bonds (distance) C4'-P energy: -56.271 bonds (distance) P-C4' energy: -56.930 flat angles C4'-P-C4' energy: -57.811 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -63.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.092857 Total energy: -814.517790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.517790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.517790 (E_RNA) where: Base-Base interactions energy: -558.786 where: short stacking energy: -251.038 Base-Backbone interact. energy: -0.513 local terms energy: -255.219352 where: bonds (distance) C4'-P energy: -49.283 bonds (distance) P-C4' energy: -50.637 flat angles C4'-P-C4' energy: -57.498 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -62.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.157143 Total energy: -677.056036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.056036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.056036 (E_RNA) where: Base-Base interactions energy: -447.446 where: short stacking energy: -192.511 Base-Backbone interact. energy: 0.797 local terms energy: -230.406724 where: bonds (distance) C4'-P energy: -49.252 bonds (distance) P-C4' energy: -51.030 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -41.855 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 0.000 (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: 356 Temperature: 1.221429 Total energy: -557.404066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.404066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.404066 (E_RNA) where: Base-Base interactions energy: -352.681 where: short stacking energy: -150.686 Base-Backbone interact. energy: 0.237 local terms energy: -204.960537 where: bonds (distance) C4'-P energy: -48.376 bonds (distance) P-C4' energy: -50.992 flat angles C4'-P-C4' energy: -53.731 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.285714 Total energy: -430.714683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.714683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.714683 (E_RNA) where: Base-Base interactions energy: -256.114 where: short stacking energy: -129.855 Base-Backbone interact. energy: 2.296 local terms energy: -176.897236 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -52.434 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -3.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -226.010381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.010381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.010381 (E_RNA) where: Base-Base interactions energy: -95.254 where: short stacking energy: -94.143 Base-Backbone interact. energy: 3.448 local terms energy: -134.205117 where: bonds (distance) C4'-P energy: -49.256 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: 10.212 Dist. restrs. and SS energy: 0.000 (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: 357 Temperature: 0.900000 Total energy: -1068.558865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.558865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.558865 (E_RNA) where: Base-Base interactions energy: -781.282 where: short stacking energy: -308.600 Base-Backbone interact. energy: -0.521 local terms energy: -286.755224 where: bonds (distance) C4'-P energy: -52.592 bonds (distance) P-C4' energy: -61.088 flat angles C4'-P-C4' energy: -57.274 flat angles P-C4'-P energy: -40.795 tors. eta vs tors. theta energy: -75.007 Dist. restrs. and SS energy: 0.000 (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: 357 Temperature: 0.964286 Total energy: -1013.868098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.868098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.868098 (E_RNA) where: Base-Base interactions energy: -710.695 where: short stacking energy: -312.853 Base-Backbone interact. energy: -1.977 local terms energy: -301.195978 where: bonds (distance) C4'-P energy: -53.543 bonds (distance) P-C4' energy: -52.045 flat angles C4'-P-C4' energy: -60.756 flat angles P-C4'-P energy: -50.535 tors. eta vs tors. theta energy: -84.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.028571 Total energy: -900.703679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.703679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.703679 (E_RNA) where: Base-Base interactions energy: -653.953 where: short stacking energy: -271.756 Base-Backbone interact. energy: -0.581 local terms energy: -246.169641 where: bonds (distance) C4'-P energy: -54.555 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -54.591 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -60.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.092857 Total energy: -810.407984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.407984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.407984 (E_RNA) where: Base-Base interactions energy: -561.070 where: short stacking energy: -236.341 Base-Backbone interact. energy: -1.316 local terms energy: -248.021902 where: bonds (distance) C4'-P energy: -49.663 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -61.996 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -61.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.157143 Total energy: -689.402210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.402210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.402210 (E_RNA) where: Base-Base interactions energy: -462.994 where: short stacking energy: -206.595 Base-Backbone interact. energy: 0.399 local terms energy: -226.807838 where: bonds (distance) C4'-P energy: -49.059 bonds (distance) P-C4' energy: -60.650 flat angles C4'-P-C4' energy: -50.071 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -39.496 Dist. restrs. and SS energy: 0.000 (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: 357 Temperature: 1.221429 Total energy: -555.423279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.423279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.423279 (E_RNA) where: Base-Base interactions energy: -347.628 where: short stacking energy: -155.321 Base-Backbone interact. energy: -0.494 local terms energy: -207.301405 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -54.619 flat angles C4'-P-C4' energy: -47.005 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.285714 Total energy: -454.279824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.279824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.279824 (E_RNA) where: Base-Base interactions energy: -299.394 where: short stacking energy: -133.860 Base-Backbone interact. energy: 1.409 local terms energy: -156.295073 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -50.317 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -11.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -226.239095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.239095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.239095 (E_RNA) where: Base-Base interactions energy: -72.118 where: short stacking energy: -57.223 Base-Backbone interact. energy: -0.473 local terms energy: -153.648361 where: bonds (distance) C4'-P energy: -47.511 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: 6.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1030.905640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.905640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.905640 (E_RNA) where: Base-Base interactions energy: -718.829 where: short stacking energy: -304.957 Base-Backbone interact. energy: -4.029 local terms energy: -308.047726 where: bonds (distance) C4'-P energy: -57.993 bonds (distance) P-C4' energy: -64.660 flat angles C4'-P-C4' energy: -62.064 flat angles P-C4'-P energy: -48.729 tors. eta vs tors. theta energy: -74.602 Dist. restrs. and SS energy: 0.000 (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: 358 Temperature: 0.964286 Total energy: -1035.656858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.656858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.656858 (E_RNA) where: Base-Base interactions energy: -750.353 where: short stacking energy: -298.943 Base-Backbone interact. energy: -3.344 local terms energy: -281.959791 where: bonds (distance) C4'-P energy: -52.137 bonds (distance) P-C4' energy: -53.459 flat angles C4'-P-C4' energy: -66.224 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -75.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.028571 Total energy: -923.285855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.285855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.285855 (E_RNA) where: Base-Base interactions energy: -653.571 where: short stacking energy: -283.189 Base-Backbone interact. energy: -1.343 local terms energy: -268.371826 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -60.305 flat angles C4'-P-C4' energy: -56.515 flat angles P-C4'-P energy: -38.951 tors. eta vs tors. theta energy: -66.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.092857 Total energy: -824.388204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.388204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.388204 (E_RNA) where: Base-Base interactions energy: -571.240 where: short stacking energy: -256.407 Base-Backbone interact. energy: 0.711 local terms energy: -253.859134 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -55.385 flat angles C4'-P-C4' energy: -57.072 flat angles P-C4'-P energy: -37.412 tors. eta vs tors. theta energy: -63.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.157143 Total energy: -699.667186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.667186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.667186 (E_RNA) where: Base-Base interactions energy: -448.699 where: short stacking energy: -194.634 Base-Backbone interact. energy: 0.639 local terms energy: -251.727013 where: bonds (distance) C4'-P energy: -49.857 bonds (distance) P-C4' energy: -57.725 flat angles C4'-P-C4' energy: -64.764 flat angles P-C4'-P energy: -36.599 tors. eta vs tors. theta energy: -42.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.221429 Total energy: -564.774419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.774419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.774419 (E_RNA) where: Base-Base interactions energy: -355.049 where: short stacking energy: -169.158 Base-Backbone interact. energy: -0.941 local terms energy: -208.784832 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -50.465 flat angles C4'-P-C4' energy: -55.099 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -34.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.285714 Total energy: -459.344604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.344604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.344604 (E_RNA) where: Base-Base interactions energy: -288.709 where: short stacking energy: -135.696 Base-Backbone interact. energy: -2.551 local terms energy: -168.084381 where: bonds (distance) C4'-P energy: -52.741 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -44.709 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -9.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -229.688518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.688518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.688518 (E_RNA) where: Base-Base interactions energy: -67.375 where: short stacking energy: -67.657 Base-Backbone interact. energy: -2.467 local terms energy: -159.846705 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -56.938 flat angles C4'-P-C4' energy: -46.509 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: 7.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1051.338281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.338281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.338281 (E_RNA) where: Base-Base interactions energy: -730.600 where: short stacking energy: -305.657 Base-Backbone interact. energy: -1.083 local terms energy: -319.654825 where: bonds (distance) C4'-P energy: -62.704 bonds (distance) P-C4' energy: -60.468 flat angles C4'-P-C4' energy: -69.716 flat angles P-C4'-P energy: -46.852 tors. eta vs tors. theta energy: -79.914 Dist. restrs. and SS energy: 0.000 (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: 359 Temperature: 0.964286 Total energy: -1075.024120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.024120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.024120 (E_RNA) where: Base-Base interactions energy: -767.419 where: short stacking energy: -311.670 Base-Backbone interact. energy: -1.388 local terms energy: -306.217865 where: bonds (distance) C4'-P energy: -46.797 bonds (distance) P-C4' energy: -62.779 flat angles C4'-P-C4' energy: -66.118 flat angles P-C4'-P energy: -52.360 tors. eta vs tors. theta energy: -78.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.028571 Total energy: -906.841812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.841812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.841812 (E_RNA) where: Base-Base interactions energy: -634.070 where: short stacking energy: -267.233 Base-Backbone interact. energy: -2.341 local terms energy: -270.430345 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -55.488 flat angles C4'-P-C4' energy: -55.896 flat angles P-C4'-P energy: -46.794 tors. eta vs tors. theta energy: -64.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.092857 Total energy: -839.325486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.325486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.325486 (E_RNA) where: Base-Base interactions energy: -586.745 where: short stacking energy: -263.709 Base-Backbone interact. energy: -1.204 local terms energy: -251.377075 where: bonds (distance) C4'-P energy: -52.528 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -62.058 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -61.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.157143 Total energy: -658.552868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.552868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.552868 (E_RNA) where: Base-Base interactions energy: -419.417 where: short stacking energy: -175.897 Base-Backbone interact. energy: -1.696 local terms energy: -237.440635 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -58.146 flat angles C4'-P-C4' energy: -57.366 flat angles P-C4'-P energy: -42.278 tors. eta vs tors. theta energy: -40.407 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: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.221429 Total energy: -545.899817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.899817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.899817 (E_RNA) where: Base-Base interactions energy: -337.909 where: short stacking energy: -157.402 Base-Backbone interact. energy: -0.238 local terms energy: -207.752561 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -60.296 flat angles C4'-P-C4' energy: -56.415 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -22.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.285714 Total energy: -452.586699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.586699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.586699 (E_RNA) where: Base-Base interactions energy: -283.641 where: short stacking energy: -131.667 Base-Backbone interact. energy: -1.080 local terms energy: -167.866317 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -52.767 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -11.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -221.977136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.977136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.977136 (E_RNA) where: Base-Base interactions energy: -79.535 where: short stacking energy: -64.140 Base-Backbone interact. energy: -0.527 local terms energy: -141.915887 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: 7.683 Dist. restrs. and SS energy: 0.000 (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: 360 Temperature: 0.900000 Total energy: -1053.644571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.644571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.644571 (E_RNA) where: Base-Base interactions energy: -758.673 where: short stacking energy: -309.608 Base-Backbone interact. energy: -3.057 local terms energy: -291.914435 where: bonds (distance) C4'-P energy: -60.696 bonds (distance) P-C4' energy: -56.592 flat angles C4'-P-C4' energy: -59.469 flat angles P-C4'-P energy: -42.858 tors. eta vs tors. theta energy: -72.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.964286 Total energy: -1036.577170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.577170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.577170 (E_RNA) where: Base-Base interactions energy: -739.808 where: short stacking energy: -329.975 Base-Backbone interact. energy: -1.000 local terms energy: -295.769201 where: bonds (distance) C4'-P energy: -54.062 bonds (distance) P-C4' energy: -57.989 flat angles C4'-P-C4' energy: -59.405 flat angles P-C4'-P energy: -39.438 tors. eta vs tors. theta energy: -84.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.028571 Total energy: -913.236203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.236203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.236203 (E_RNA) where: Base-Base interactions energy: -644.213 where: short stacking energy: -265.196 Base-Backbone interact. energy: 4.484 local terms energy: -273.506856 where: bonds (distance) C4'-P energy: -51.039 bonds (distance) P-C4' energy: -51.907 flat angles C4'-P-C4' energy: -58.563 flat angles P-C4'-P energy: -42.868 tors. eta vs tors. theta energy: -69.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.092857 Total energy: -848.852133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.852133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.852133 (E_RNA) where: Base-Base interactions energy: -582.659 where: short stacking energy: -253.272 Base-Backbone interact. energy: 1.016 local terms energy: -267.208341 where: bonds (distance) C4'-P energy: -53.287 bonds (distance) P-C4' energy: -59.166 flat angles C4'-P-C4' energy: -53.340 flat angles P-C4'-P energy: -39.831 tors. eta vs tors. theta energy: -61.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.157143 Total energy: -652.593882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.593882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.593882 (E_RNA) where: Base-Base interactions energy: -416.200 where: short stacking energy: -186.655 Base-Backbone interact. energy: 3.172 local terms energy: -239.565536 where: bonds (distance) C4'-P energy: -54.419 bonds (distance) P-C4' energy: -55.666 flat angles C4'-P-C4' energy: -49.676 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.000 (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: 360 Temperature: 1.221429 Total energy: -530.800472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.800472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.800472 (E_RNA) where: Base-Base interactions energy: -324.799 where: short stacking energy: -165.388 Base-Backbone interact. energy: 1.046 local terms energy: -207.046925 where: bonds (distance) C4'-P energy: -48.444 bonds (distance) P-C4' energy: -56.886 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -25.703 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: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.285714 Total energy: -445.750153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.750153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.750153 (E_RNA) where: Base-Base interactions energy: -272.850 where: short stacking energy: -114.401 Base-Backbone interact. energy: 4.744 local terms energy: -177.644895 where: bonds (distance) C4'-P energy: -53.056 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -12.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -232.660444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.660444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.660444 (E_RNA) where: Base-Base interactions energy: -69.199 where: short stacking energy: -58.776 Base-Backbone interact. energy: 1.394 local terms energy: -164.855487 where: bonds (distance) C4'-P energy: -48.193 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -44.843 flat angles P-C4'-P energy: -39.029 tors. eta vs tors. theta energy: 5.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1065.057589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.057589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.057589 (E_RNA) where: Base-Base interactions energy: -779.488 where: short stacking energy: -320.133 Base-Backbone interact. energy: -0.917 local terms energy: -284.652590 where: bonds (distance) C4'-P energy: -54.403 bonds (distance) P-C4' energy: -52.041 flat angles C4'-P-C4' energy: -60.198 flat angles P-C4'-P energy: -41.584 tors. eta vs tors. theta energy: -76.426 Dist. restrs. and SS energy: 0.000 (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: 361 Temperature: 0.964286 Total energy: -1026.838361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.838361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.838361 (E_RNA) where: Base-Base interactions energy: -733.412 where: short stacking energy: -324.487 Base-Backbone interact. energy: -2.178 local terms energy: -291.248409 where: bonds (distance) C4'-P energy: -55.260 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -66.420 flat angles P-C4'-P energy: -35.884 tors. eta vs tors. theta energy: -86.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.028571 Total energy: -935.914104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.914104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.914104 (E_RNA) where: Base-Base interactions energy: -666.445 where: short stacking energy: -280.805 Base-Backbone interact. energy: -1.171 local terms energy: -268.298332 where: bonds (distance) C4'-P energy: -54.993 bonds (distance) P-C4' energy: -54.140 flat angles C4'-P-C4' energy: -46.592 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -78.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.092857 Total energy: -816.642782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.642782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.642782 (E_RNA) where: Base-Base interactions energy: -561.540 where: short stacking energy: -249.201 Base-Backbone interact. energy: -0.136 local terms energy: -254.966912 where: bonds (distance) C4'-P energy: -50.919 bonds (distance) P-C4' energy: -56.933 flat angles C4'-P-C4' energy: -52.089 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -62.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.157143 Total energy: -672.815909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.815909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.815909 (E_RNA) where: Base-Base interactions energy: -437.968 where: short stacking energy: -199.512 Base-Backbone interact. energy: -0.419 local terms energy: -234.429058 where: bonds (distance) C4'-P energy: -53.173 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -53.120 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: 0.000 (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: 361 Temperature: 1.221429 Total energy: -513.354817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.354817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.354817 (E_RNA) where: Base-Base interactions energy: -315.628 where: short stacking energy: -144.247 Base-Backbone interact. energy: -1.711 local terms energy: -196.016608 where: bonds (distance) C4'-P energy: -49.854 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -35.743 tors. eta vs tors. theta energy: -18.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.285714 Total energy: -481.775672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.775672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.775672 (E_RNA) where: Base-Base interactions energy: -302.956 where: short stacking energy: -147.212 Base-Backbone interact. energy: 2.111 local terms energy: -180.930517 where: bonds (distance) C4'-P energy: -45.159 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -38.534 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -220.456439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.456439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.456439 (E_RNA) where: Base-Base interactions energy: -93.410 where: short stacking energy: -71.600 Base-Backbone interact. energy: 1.374 local terms energy: -128.419953 where: bonds (distance) C4'-P energy: -59.815 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: 12.373 Dist. restrs. and SS energy: 0.000 (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: 362 Temperature: 0.900000 Total energy: -1067.304520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.304520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.304520 (E_RNA) where: Base-Base interactions energy: -786.276 where: short stacking energy: -314.911 Base-Backbone interact. energy: -0.838 local terms energy: -280.190445 where: bonds (distance) C4'-P energy: -56.489 bonds (distance) P-C4' energy: -53.995 flat angles C4'-P-C4' energy: -56.923 flat angles P-C4'-P energy: -38.584 tors. eta vs tors. theta energy: -74.200 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: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.964286 Total energy: -1031.598560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.598560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.598560 (E_RNA) where: Base-Base interactions energy: -717.168 where: short stacking energy: -306.470 Base-Backbone interact. energy: -1.769 local terms energy: -312.661903 where: bonds (distance) C4'-P energy: -63.105 bonds (distance) P-C4' energy: -63.529 flat angles C4'-P-C4' energy: -68.167 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -82.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.028571 Total energy: -946.035041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.035041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.035041 (E_RNA) where: Base-Base interactions energy: -668.618 where: short stacking energy: -288.266 Base-Backbone interact. energy: -1.674 local terms energy: -275.742597 where: bonds (distance) C4'-P energy: -54.150 bonds (distance) P-C4' energy: -54.065 flat angles C4'-P-C4' energy: -56.674 flat angles P-C4'-P energy: -41.601 tors. eta vs tors. theta energy: -69.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.092857 Total energy: -826.381735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.381735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.381735 (E_RNA) where: Base-Base interactions energy: -583.127 where: short stacking energy: -247.337 Base-Backbone interact. energy: 0.903 local terms energy: -244.158282 where: bonds (distance) C4'-P energy: -47.805 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -59.086 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -57.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.157143 Total energy: -689.289097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.289097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.289097 (E_RNA) where: Base-Base interactions energy: -435.917 where: short stacking energy: -200.575 Base-Backbone interact. energy: -2.075 local terms energy: -251.297127 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -54.278 flat angles C4'-P-C4' energy: -56.731 flat angles P-C4'-P energy: -47.041 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: 0.000 (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: 362 Temperature: 1.221429 Total energy: -511.120023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.120023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.120023 (E_RNA) where: Base-Base interactions energy: -315.162 where: short stacking energy: -154.786 Base-Backbone interact. energy: 2.321 local terms energy: -198.278712 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -53.932 flat angles C4'-P-C4' energy: -45.481 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -27.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.285714 Total energy: -452.359437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.359437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.359437 (E_RNA) where: Base-Base interactions energy: -273.897 where: short stacking energy: -123.097 Base-Backbone interact. energy: -0.066 local terms energy: -178.396163 where: bonds (distance) C4'-P energy: -47.160 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -6.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -256.552612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.552612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.552612 (E_RNA) where: Base-Base interactions energy: -113.468 where: short stacking energy: -96.963 Base-Backbone interact. energy: -0.799 local terms energy: -142.285231 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -54.260 flat angles C4'-P-C4' energy: -51.919 flat angles P-C4'-P energy: -6.093 tors. eta vs tors. theta energy: 0.587 Dist. restrs. and SS energy: 0.000 (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: 363 Temperature: 0.900000 Total energy: -1059.030074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.030074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.030074 (E_RNA) where: Base-Base interactions energy: -771.444 where: short stacking energy: -313.383 Base-Backbone interact. energy: -0.650 local terms energy: -286.935724 where: bonds (distance) C4'-P energy: -57.564 bonds (distance) P-C4' energy: -51.943 flat angles C4'-P-C4' energy: -58.128 flat angles P-C4'-P energy: -43.575 tors. eta vs tors. theta energy: -75.725 Dist. restrs. and SS energy: 0.000 (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: 363 Temperature: 0.964286 Total energy: -1029.092099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.092099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.092099 (E_RNA) where: Base-Base interactions energy: -720.832 where: short stacking energy: -307.327 Base-Backbone interact. energy: 0.593 local terms energy: -308.853162 where: bonds (distance) C4'-P energy: -57.557 bonds (distance) P-C4' energy: -53.024 flat angles C4'-P-C4' energy: -66.999 flat angles P-C4'-P energy: -45.167 tors. eta vs tors. theta energy: -86.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.028571 Total energy: -942.446169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.446169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.446169 (E_RNA) where: Base-Base interactions energy: -668.642 where: short stacking energy: -263.464 Base-Backbone interact. energy: -1.538 local terms energy: -272.266042 where: bonds (distance) C4'-P energy: -53.226 bonds (distance) P-C4' energy: -54.920 flat angles C4'-P-C4' energy: -55.776 flat angles P-C4'-P energy: -44.171 tors. eta vs tors. theta energy: -64.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.092857 Total energy: -831.002810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.002810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.002810 (E_RNA) where: Base-Base interactions energy: -582.431 where: short stacking energy: -261.711 Base-Backbone interact. energy: 3.077 local terms energy: -251.648883 where: bonds (distance) C4'-P energy: -45.184 bonds (distance) P-C4' energy: -52.864 flat angles C4'-P-C4' energy: -52.995 flat angles P-C4'-P energy: -40.565 tors. eta vs tors. theta energy: -60.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.157143 Total energy: -662.550661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.550661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.550661 (E_RNA) where: Base-Base interactions energy: -451.973 where: short stacking energy: -211.022 Base-Backbone interact. energy: 0.296 local terms energy: -210.873352 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -55.504 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 0.000 (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: 363 Temperature: 1.221429 Total energy: -540.511781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.511781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.511781 (E_RNA) where: Base-Base interactions energy: -335.772 where: short stacking energy: -154.195 Base-Backbone interact. energy: 0.740 local terms energy: -205.480099 where: bonds (distance) C4'-P energy: -46.868 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -46.251 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -30.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.285714 Total energy: -493.409293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.409293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.409293 (E_RNA) where: Base-Base interactions energy: -312.543 where: short stacking energy: -140.998 Base-Backbone interact. energy: 0.784 local terms energy: -181.650576 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -34.138 tors. eta vs tors. theta energy: -23.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -235.783711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.783711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.783711 (E_RNA) where: Base-Base interactions energy: -95.747 where: short stacking energy: -55.317 Base-Backbone interact. energy: -0.888 local terms energy: -139.148815 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: 18.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1064.451423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.451423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.451423 (E_RNA) where: Base-Base interactions energy: -767.803 where: short stacking energy: -307.060 Base-Backbone interact. energy: -2.618 local terms energy: -294.029920 where: bonds (distance) C4'-P energy: -49.820 bonds (distance) P-C4' energy: -58.754 flat angles C4'-P-C4' energy: -63.155 flat angles P-C4'-P energy: -48.745 tors. eta vs tors. theta energy: -73.555 Dist. restrs. and SS energy: 0.000 (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: 364 Temperature: 0.964286 Total energy: -1017.025208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.025208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.025208 (E_RNA) where: Base-Base interactions energy: -711.219 where: short stacking energy: -300.387 Base-Backbone interact. energy: 1.329 local terms energy: -307.134955 where: bonds (distance) C4'-P energy: -63.880 bonds (distance) P-C4' energy: -54.646 flat angles C4'-P-C4' energy: -63.738 flat angles P-C4'-P energy: -43.229 tors. eta vs tors. theta energy: -81.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.028571 Total energy: -923.666655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.666655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.666655 (E_RNA) where: Base-Base interactions energy: -642.975 where: short stacking energy: -269.713 Base-Backbone interact. energy: -0.331 local terms energy: -280.360839 where: bonds (distance) C4'-P energy: -55.660 bonds (distance) P-C4' energy: -61.427 flat angles C4'-P-C4' energy: -64.155 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -64.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.092857 Total energy: -832.085005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.085005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.085005 (E_RNA) where: Base-Base interactions energy: -562.600 where: short stacking energy: -262.133 Base-Backbone interact. energy: -0.557 local terms energy: -268.927374 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -55.133 flat angles C4'-P-C4' energy: -61.920 flat angles P-C4'-P energy: -40.367 tors. eta vs tors. theta energy: -65.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.157143 Total energy: -660.156480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.156480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.156480 (E_RNA) where: Base-Base interactions energy: -430.218 where: short stacking energy: -178.472 Base-Backbone interact. energy: -1.917 local terms energy: -228.021532 where: bonds (distance) C4'-P energy: -51.003 bonds (distance) P-C4' energy: -61.385 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -33.232 Dist. restrs. and SS energy: 0.000 (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: 364 Temperature: 1.221429 Total energy: -541.282477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.282477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.282477 (E_RNA) where: Base-Base interactions energy: -323.763 where: short stacking energy: -158.206 Base-Backbone interact. energy: -0.935 local terms energy: -216.584666 where: bonds (distance) C4'-P energy: -49.767 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -56.365 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.285714 Total energy: -447.764682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.764682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.764682 (E_RNA) where: Base-Base interactions energy: -251.756 where: short stacking energy: -126.404 Base-Backbone interact. energy: 0.902 local terms energy: -196.910171 where: bonds (distance) C4'-P energy: -35.641 bonds (distance) P-C4' energy: -57.386 flat angles C4'-P-C4' energy: -58.426 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -12.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -211.885755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.885755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.885755 (E_RNA) where: Base-Base interactions energy: -63.196 where: short stacking energy: -57.342 Base-Backbone interact. energy: -0.501 local terms energy: -148.187971 where: bonds (distance) C4'-P energy: -49.969 bonds (distance) P-C4' energy: -50.893 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: 14.153 Dist. restrs. and SS energy: 0.000 (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: 365 Temperature: 0.900000 Total energy: -1070.973139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.973139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.973139 (E_RNA) where: Base-Base interactions energy: -775.463 where: short stacking energy: -301.348 Base-Backbone interact. energy: -2.149 local terms energy: -293.361490 where: bonds (distance) C4'-P energy: -54.487 bonds (distance) P-C4' energy: -58.722 flat angles C4'-P-C4' energy: -59.178 flat angles P-C4'-P energy: -49.370 tors. eta vs tors. theta energy: -71.604 Dist. restrs. and SS energy: 0.000 (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: 365 Temperature: 0.964286 Total energy: -1021.938254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.938254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.938254 (E_RNA) where: Base-Base interactions energy: -724.672 where: short stacking energy: -299.225 Base-Backbone interact. energy: -2.422 local terms energy: -294.844694 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -60.313 flat angles C4'-P-C4' energy: -59.859 flat angles P-C4'-P energy: -50.428 tors. eta vs tors. theta energy: -79.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.028571 Total energy: -897.090963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.090963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.090963 (E_RNA) where: Base-Base interactions energy: -636.565 where: short stacking energy: -273.954 Base-Backbone interact. energy: 1.778 local terms energy: -262.304748 where: bonds (distance) C4'-P energy: -48.341 bonds (distance) P-C4' energy: -50.357 flat angles C4'-P-C4' energy: -57.707 flat angles P-C4'-P energy: -42.491 tors. eta vs tors. theta energy: -63.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.092857 Total energy: -806.799286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.799286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.799286 (E_RNA) where: Base-Base interactions energy: -549.528 where: short stacking energy: -253.183 Base-Backbone interact. energy: -0.708 local terms energy: -256.562779 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -60.038 flat angles P-C4'-P energy: -41.678 tors. eta vs tors. theta energy: -65.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.157143 Total energy: -671.719578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.719578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.719578 (E_RNA) where: Base-Base interactions energy: -446.224 where: short stacking energy: -203.784 Base-Backbone interact. energy: 1.809 local terms energy: -227.304502 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -56.134 flat angles C4'-P-C4' energy: -53.464 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 0.000 (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: 365 Temperature: 1.221429 Total energy: -569.788824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.788824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.788824 (E_RNA) where: Base-Base interactions energy: -356.874 where: short stacking energy: -179.404 Base-Backbone interact. energy: -0.228 local terms energy: -212.686818 where: bonds (distance) C4'-P energy: -50.848 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.285714 Total energy: -450.000688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.000688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.000688 (E_RNA) where: Base-Base interactions energy: -284.264 where: short stacking energy: -138.050 Base-Backbone interact. energy: -1.193 local terms energy: -164.543863 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -45.757 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -7.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -233.261653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.261653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.261653 (E_RNA) where: Base-Base interactions energy: -96.207 where: short stacking energy: -67.882 Base-Backbone interact. energy: 3.519 local terms energy: -140.583650 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -1.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1066.312064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.312064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.312064 (E_RNA) where: Base-Base interactions energy: -764.339 where: short stacking energy: -309.222 Base-Backbone interact. energy: -2.474 local terms energy: -299.498358 where: bonds (distance) C4'-P energy: -58.391 bonds (distance) P-C4' energy: -65.637 flat angles C4'-P-C4' energy: -57.609 flat angles P-C4'-P energy: -47.026 tors. eta vs tors. theta energy: -70.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.964286 Total energy: -1035.014459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.014459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.014459 (E_RNA) where: Base-Base interactions energy: -745.528 where: short stacking energy: -305.454 Base-Backbone interact. energy: -0.725 local terms energy: -288.761282 where: bonds (distance) C4'-P energy: -53.898 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -64.555 flat angles P-C4'-P energy: -44.860 tors. eta vs tors. theta energy: -75.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.028571 Total energy: -904.461720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.461720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.461720 (E_RNA) where: Base-Base interactions energy: -631.515 where: short stacking energy: -262.183 Base-Backbone interact. energy: -2.020 local terms energy: -270.927690 where: bonds (distance) C4'-P energy: -58.787 bonds (distance) P-C4' energy: -62.646 flat angles C4'-P-C4' energy: -51.951 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -63.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.092857 Total energy: -817.918085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.918085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.918085 (E_RNA) where: Base-Base interactions energy: -556.461 where: short stacking energy: -245.350 Base-Backbone interact. energy: 0.374 local terms energy: -261.830480 where: bonds (distance) C4'-P energy: -50.948 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -66.710 flat angles P-C4'-P energy: -35.969 tors. eta vs tors. theta energy: -58.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 366 Temperature: 1.157143 Total energy: -671.291951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.291951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.291951 (E_RNA) where: Base-Base interactions energy: -434.482 where: short stacking energy: -204.496 Base-Backbone interact. energy: -1.246 local terms energy: -235.564357 where: bonds (distance) C4'-P energy: -56.833 bonds (distance) P-C4' energy: -56.067 flat angles C4'-P-C4' energy: -56.201 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 0.000 (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: 366 Temperature: 1.221429 Total energy: -544.946162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.946162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.946162 (E_RNA) where: Base-Base interactions energy: -339.161 where: short stacking energy: -154.973 Base-Backbone interact. energy: -0.976 local terms energy: -204.809043 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -54.591 flat angles C4'-P-C4' energy: -50.334 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -23.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.285714 Total energy: -429.178251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.178251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.178251 (E_RNA) where: Base-Base interactions energy: -266.371 where: short stacking energy: -125.775 Base-Backbone interact. energy: -1.261 local terms energy: -161.547017 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -9.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -235.697210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.697210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.697210 (E_RNA) where: Base-Base interactions energy: -94.666 where: short stacking energy: -78.933 Base-Backbone interact. energy: -1.312 local terms energy: -139.918125 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -49.335 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: 7.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1048.913942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.913942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.913942 (E_RNA) where: Base-Base interactions energy: -760.300 where: short stacking energy: -308.922 Base-Backbone interact. energy: -2.731 local terms energy: -285.882879 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -58.119 flat angles C4'-P-C4' energy: -64.603 flat angles P-C4'-P energy: -44.398 tors. eta vs tors. theta energy: -72.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.964286 Total energy: -1043.258024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.258024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.258024 (E_RNA) where: Base-Base interactions energy: -736.136 where: short stacking energy: -309.405 Base-Backbone interact. energy: -2.327 local terms energy: -304.795654 where: bonds (distance) C4'-P energy: -58.665 bonds (distance) P-C4' energy: -60.506 flat angles C4'-P-C4' energy: -65.269 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -84.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.028571 Total energy: -896.945457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.945457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.945457 (E_RNA) where: Base-Base interactions energy: -631.929 where: short stacking energy: -252.420 Base-Backbone interact. energy: -0.013 local terms energy: -265.003994 where: bonds (distance) C4'-P energy: -56.548 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -52.103 flat angles P-C4'-P energy: -38.734 tors. eta vs tors. theta energy: -64.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.092857 Total energy: -837.262859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.262859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.262859 (E_RNA) where: Base-Base interactions energy: -570.744 where: short stacking energy: -244.883 Base-Backbone interact. energy: -0.961 local terms energy: -265.557859 where: bonds (distance) C4'-P energy: -57.406 bonds (distance) P-C4' energy: -56.806 flat angles C4'-P-C4' energy: -50.930 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -64.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.157143 Total energy: -655.604757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.604757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.604757 (E_RNA) where: Base-Base interactions energy: -452.841 where: short stacking energy: -206.462 Base-Backbone interact. energy: 0.016 local terms energy: -202.779284 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -55.412 flat angles C4'-P-C4' energy: -38.549 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -33.250 Dist. restrs. and SS energy: 0.000 (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: 367 Temperature: 1.221429 Total energy: -535.646886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.646886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.646886 (E_RNA) where: Base-Base interactions energy: -340.503 where: short stacking energy: -170.698 Base-Backbone interact. energy: -0.813 local terms energy: -194.330858 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -56.030 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -23.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.285714 Total energy: -457.598476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.598476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.598476 (E_RNA) where: Base-Base interactions energy: -272.293 where: short stacking energy: -131.126 Base-Backbone interact. energy: 1.140 local terms energy: -186.445246 where: bonds (distance) C4'-P energy: -48.483 bonds (distance) P-C4' energy: -50.944 flat angles C4'-P-C4' energy: -49.777 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -8.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -228.778730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.778730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.778730 (E_RNA) where: Base-Base interactions energy: -95.565 where: short stacking energy: -80.189 Base-Backbone interact. energy: 0.448 local terms energy: -133.661650 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: 7.172 Dist. restrs. and SS energy: 0.000 (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: 368 Temperature: 0.900000 Total energy: -1050.003767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.003767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.003767 (E_RNA) where: Base-Base interactions energy: -768.261 where: short stacking energy: -306.032 Base-Backbone interact. energy: -2.519 local terms energy: -279.223968 where: bonds (distance) C4'-P energy: -59.461 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -63.333 flat angles P-C4'-P energy: -45.148 tors. eta vs tors. theta energy: -72.812 Dist. restrs. and SS energy: 0.000 (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: 368 Temperature: 0.964286 Total energy: -1037.597173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.597173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.597173 (E_RNA) where: Base-Base interactions energy: -729.887 where: short stacking energy: -304.858 Base-Backbone interact. energy: -2.664 local terms energy: -305.046055 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -60.604 flat angles C4'-P-C4' energy: -61.491 flat angles P-C4'-P energy: -48.545 tors. eta vs tors. theta energy: -84.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.028571 Total energy: -921.524263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.524263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.524263 (E_RNA) where: Base-Base interactions energy: -654.508 where: short stacking energy: -259.511 Base-Backbone interact. energy: 1.612 local terms energy: -268.627960 where: bonds (distance) C4'-P energy: -52.230 bonds (distance) P-C4' energy: -57.830 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -41.710 tors. eta vs tors. theta energy: -69.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.092857 Total energy: -830.576890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.576890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.576890 (E_RNA) where: Base-Base interactions energy: -572.331 where: short stacking energy: -255.415 Base-Backbone interact. energy: -0.105 local terms energy: -258.140622 where: bonds (distance) C4'-P energy: -55.452 bonds (distance) P-C4' energy: -51.631 flat angles C4'-P-C4' energy: -54.319 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -68.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.157143 Total energy: -655.815097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.815097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.815097 (E_RNA) where: Base-Base interactions energy: -433.449 where: short stacking energy: -179.936 Base-Backbone interact. energy: 3.127 local terms energy: -225.492736 where: bonds (distance) C4'-P energy: -52.788 bonds (distance) P-C4' energy: -46.952 flat angles C4'-P-C4' energy: -55.964 flat angles P-C4'-P energy: -38.452 tors. eta vs tors. theta energy: -31.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.221429 Total energy: -535.799464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.799464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.799464 (E_RNA) where: Base-Base interactions energy: -335.798 where: short stacking energy: -153.300 Base-Backbone interact. energy: -0.269 local terms energy: -199.732841 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -53.166 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -29.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.285714 Total energy: -461.995009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.995009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.995009 (E_RNA) where: Base-Base interactions energy: -281.524 where: short stacking energy: -145.427 Base-Backbone interact. energy: -0.843 local terms energy: -179.628009 where: bonds (distance) C4'-P energy: -39.420 bonds (distance) P-C4' energy: -54.218 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -22.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -238.898832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.898832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.898832 (E_RNA) where: Base-Base interactions energy: -97.965 where: short stacking energy: -78.337 Base-Backbone interact. energy: 0.935 local terms energy: -141.868976 where: bonds (distance) C4'-P energy: -51.764 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -42.303 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: 9.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1061.056036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.056036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.056036 (E_RNA) where: Base-Base interactions energy: -772.583 where: short stacking energy: -310.243 Base-Backbone interact. energy: -0.336 local terms energy: -288.137065 where: bonds (distance) C4'-P energy: -54.718 bonds (distance) P-C4' energy: -59.395 flat angles C4'-P-C4' energy: -59.243 flat angles P-C4'-P energy: -37.010 tors. eta vs tors. theta energy: -77.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.964286 Total energy: -1032.397819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.397819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.397819 (E_RNA) where: Base-Base interactions energy: -730.719 where: short stacking energy: -304.235 Base-Backbone interact. energy: 5.639 local terms energy: -307.318036 where: bonds (distance) C4'-P energy: -48.984 bonds (distance) P-C4' energy: -55.425 flat angles C4'-P-C4' energy: -65.788 flat angles P-C4'-P energy: -49.454 tors. eta vs tors. theta energy: -87.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 369 Temperature: 1.028571 Total energy: -927.996745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.996745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.996745 (E_RNA) where: Base-Base interactions energy: -679.647 where: short stacking energy: -268.797 Base-Backbone interact. energy: 1.916 local terms energy: -250.265670 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -47.337 flat angles P-C4'-P energy: -42.855 tors. eta vs tors. theta energy: -64.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.092857 Total energy: -808.739048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.739048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.739048 (E_RNA) where: Base-Base interactions energy: -574.398 where: short stacking energy: -247.449 Base-Backbone interact. energy: -2.850 local terms energy: -231.491075 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -52.232 flat angles C4'-P-C4' energy: -51.268 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.157143 Total energy: -636.034894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.034894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.034894 (E_RNA) where: Base-Base interactions energy: -409.641 where: short stacking energy: -170.002 Base-Backbone interact. energy: -1.719 local terms energy: -224.674551 where: bonds (distance) C4'-P energy: -62.955 bonds (distance) P-C4' energy: -52.749 flat angles C4'-P-C4' energy: -54.046 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -26.029 Dist. restrs. and SS energy: 0.000 (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: 369 Temperature: 1.221429 Total energy: -521.165230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.165230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.165230 (E_RNA) where: Base-Base interactions energy: -326.281 where: short stacking energy: -151.042 Base-Backbone interact. energy: 2.047 local terms energy: -196.930845 where: bonds (distance) C4'-P energy: -52.262 bonds (distance) P-C4' energy: -49.406 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -22.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.285714 Total energy: -480.277182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.277182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.277182 (E_RNA) where: Base-Base interactions energy: -287.349 where: short stacking energy: -136.371 Base-Backbone interact. energy: 0.114 local terms energy: -193.041596 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -52.925 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -240.426744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.426744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.426744 (E_RNA) where: Base-Base interactions energy: -83.178 where: short stacking energy: -65.104 Base-Backbone interact. energy: 0.985 local terms energy: -158.233459 where: bonds (distance) C4'-P energy: -52.030 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -43.076 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: 3.594 Dist. restrs. and SS energy: 0.000 (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: 370 Temperature: 0.900000 Total energy: -1058.192253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.192253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.192253 (E_RNA) where: Base-Base interactions energy: -766.362 where: short stacking energy: -305.687 Base-Backbone interact. energy: -1.853 local terms energy: -289.977164 where: bonds (distance) C4'-P energy: -56.743 bonds (distance) P-C4' energy: -60.613 flat angles C4'-P-C4' energy: -61.261 flat angles P-C4'-P energy: -39.711 tors. eta vs tors. theta energy: -71.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.964286 Total energy: -1060.503991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.503991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.503991 (E_RNA) where: Base-Base interactions energy: -752.767 where: short stacking energy: -335.254 Base-Backbone interact. energy: 0.398 local terms energy: -308.134923 where: bonds (distance) C4'-P energy: -54.790 bonds (distance) P-C4' energy: -54.229 flat angles C4'-P-C4' energy: -58.854 flat angles P-C4'-P energy: -45.195 tors. eta vs tors. theta energy: -95.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.028571 Total energy: -914.512440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.512440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.512440 (E_RNA) where: Base-Base interactions energy: -651.449 where: short stacking energy: -264.295 Base-Backbone interact. energy: -2.693 local terms energy: -260.370478 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -55.149 flat angles C4'-P-C4' energy: -56.039 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -65.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.092857 Total energy: -807.606487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.606487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.606487 (E_RNA) where: Base-Base interactions energy: -558.345 where: short stacking energy: -252.596 Base-Backbone interact. energy: 0.312 local terms energy: -249.574001 where: bonds (distance) C4'-P energy: -48.644 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -52.698 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -59.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 370 Temperature: 1.157143 Total energy: -680.495602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.495602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.495602 (E_RNA) where: Base-Base interactions energy: -445.796 where: short stacking energy: -194.242 Base-Backbone interact. energy: -0.975 local terms energy: -233.724610 where: bonds (distance) C4'-P energy: -51.412 bonds (distance) P-C4' energy: -54.825 flat angles C4'-P-C4' energy: -50.763 flat angles P-C4'-P energy: -43.972 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 0.000 (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: 370 Temperature: 1.221429 Total energy: -525.363817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.363817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.363817 (E_RNA) where: Base-Base interactions energy: -331.575 where: short stacking energy: -163.945 Base-Backbone interact. energy: 2.951 local terms energy: -196.740392 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -40.583 tors. eta vs tors. theta energy: -20.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.285714 Total energy: -444.309881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.309881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.309881 (E_RNA) where: Base-Base interactions energy: -278.675 where: short stacking energy: -136.304 Base-Backbone interact. energy: -0.198 local terms energy: -165.436441 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -47.177 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -8.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -243.983141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.983141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.983141 (E_RNA) where: Base-Base interactions energy: -113.053 where: short stacking energy: -89.448 Base-Backbone interact. energy: 1.629 local terms energy: -132.559262 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: 4.148 tors. eta vs tors. theta energy: 5.594 Dist. restrs. and SS energy: 0.000 (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: 371 Temperature: 0.900000 Total energy: -1059.184671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.184671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.184671 (E_RNA) where: Base-Base interactions energy: -769.565 where: short stacking energy: -304.452 Base-Backbone interact. energy: -1.675 local terms energy: -287.945221 where: bonds (distance) C4'-P energy: -50.576 bonds (distance) P-C4' energy: -57.129 flat angles C4'-P-C4' energy: -61.710 flat angles P-C4'-P energy: -41.322 tors. eta vs tors. theta energy: -77.208 Dist. restrs. and SS energy: 0.000 (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: 371 Temperature: 0.964286 Total energy: -1044.103024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.103024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.103024 (E_RNA) where: Base-Base interactions energy: -741.159 where: short stacking energy: -305.134 Base-Backbone interact. energy: -1.232 local terms energy: -301.712066 where: bonds (distance) C4'-P energy: -50.761 bonds (distance) P-C4' energy: -59.620 flat angles C4'-P-C4' energy: -64.613 flat angles P-C4'-P energy: -41.847 tors. eta vs tors. theta energy: -84.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.028571 Total energy: -918.321889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.321889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.321889 (E_RNA) where: Base-Base interactions energy: -649.477 where: short stacking energy: -270.282 Base-Backbone interact. energy: 1.819 local terms energy: -270.663316 where: bonds (distance) C4'-P energy: -53.575 bonds (distance) P-C4' energy: -54.467 flat angles C4'-P-C4' energy: -55.247 flat angles P-C4'-P energy: -40.104 tors. eta vs tors. theta energy: -67.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.092857 Total energy: -816.855987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.855987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.855987 (E_RNA) where: Base-Base interactions energy: -549.263 where: short stacking energy: -254.969 Base-Backbone interact. energy: 0.091 local terms energy: -267.684156 where: bonds (distance) C4'-P energy: -51.734 bonds (distance) P-C4' energy: -54.296 flat angles C4'-P-C4' energy: -65.817 flat angles P-C4'-P energy: -42.885 tors. eta vs tors. theta energy: -52.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.157143 Total energy: -666.260450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.260450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.260450 (E_RNA) where: Base-Base interactions energy: -446.497 where: short stacking energy: -186.240 Base-Backbone interact. energy: -2.131 local terms energy: -217.632837 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -54.412 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -38.445 tors. eta vs tors. theta energy: -32.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.221429 Total energy: -542.321989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.321989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.321989 (E_RNA) where: Base-Base interactions energy: -347.499 where: short stacking energy: -156.175 Base-Backbone interact. energy: -0.239 local terms energy: -194.584514 where: bonds (distance) C4'-P energy: -49.823 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -23.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.285714 Total energy: -454.176508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.176508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.176508 (E_RNA) where: Base-Base interactions energy: -293.286 where: short stacking energy: -129.746 Base-Backbone interact. energy: 0.134 local terms energy: -161.024124 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -48.669 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -8.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -250.723945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.723945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.723945 (E_RNA) where: Base-Base interactions energy: -97.666 where: short stacking energy: -74.535 Base-Backbone interact. energy: -1.952 local terms energy: -151.106213 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -55.062 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: 9.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1072.228634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.228634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.228634 (E_RNA) where: Base-Base interactions energy: -745.476 where: short stacking energy: -330.550 Base-Backbone interact. energy: -2.362 local terms energy: -324.390666 where: bonds (distance) C4'-P energy: -61.142 bonds (distance) P-C4' energy: -59.607 flat angles C4'-P-C4' energy: -66.334 flat angles P-C4'-P energy: -49.110 tors. eta vs tors. theta energy: -88.196 Dist. restrs. and SS energy: 0.000 (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: 372 Temperature: 0.964286 Total energy: -1049.465732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.465732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.465732 (E_RNA) where: Base-Base interactions energy: -761.782 where: short stacking energy: -298.819 Base-Backbone interact. energy: -1.637 local terms energy: -286.046801 where: bonds (distance) C4'-P energy: -54.001 bonds (distance) P-C4' energy: -55.080 flat angles C4'-P-C4' energy: -62.011 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -79.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.028571 Total energy: -903.684005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.684005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.684005 (E_RNA) where: Base-Base interactions energy: -624.299 where: short stacking energy: -257.744 Base-Backbone interact. energy: -1.256 local terms energy: -278.129342 where: bonds (distance) C4'-P energy: -58.564 bonds (distance) P-C4' energy: -57.760 flat angles C4'-P-C4' energy: -65.322 flat angles P-C4'-P energy: -38.721 tors. eta vs tors. theta energy: -57.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.092857 Total energy: -794.041042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.041042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.041042 (E_RNA) where: Base-Base interactions energy: -547.572 where: short stacking energy: -232.536 Base-Backbone interact. energy: 1.614 local terms energy: -248.082882 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -54.552 flat angles C4'-P-C4' energy: -57.885 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -56.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.157143 Total energy: -661.518374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.518374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.518374 (E_RNA) where: Base-Base interactions energy: -433.850 where: short stacking energy: -188.751 Base-Backbone interact. energy: -2.108 local terms energy: -225.560070 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -56.915 flat angles C4'-P-C4' energy: -53.513 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.221429 Total energy: -500.375811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.375811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.375811 (E_RNA) where: Base-Base interactions energy: -294.166 where: short stacking energy: -142.994 Base-Backbone interact. energy: -0.500 local terms energy: -205.710081 where: bonds (distance) C4'-P energy: -56.253 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -24.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.285714 Total energy: -466.399017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.399017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.399017 (E_RNA) where: Base-Base interactions energy: -288.913 where: short stacking energy: -116.943 Base-Backbone interact. energy: -1.647 local terms energy: -175.838659 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -47.052 flat angles C4'-P-C4' energy: -52.139 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -4.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -209.292422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.292422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.292422 (E_RNA) where: Base-Base interactions energy: -69.817 where: short stacking energy: -52.236 Base-Backbone interact. energy: 2.516 local terms energy: -141.991706 where: bonds (distance) C4'-P energy: -49.408 bonds (distance) P-C4' energy: -59.276 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: 21.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1069.199216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.199216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.199216 (E_RNA) where: Base-Base interactions energy: -750.977 where: short stacking energy: -325.692 Base-Backbone interact. energy: -0.006 local terms energy: -318.215846 where: bonds (distance) C4'-P energy: -61.598 bonds (distance) P-C4' energy: -58.909 flat angles C4'-P-C4' energy: -62.067 flat angles P-C4'-P energy: -47.775 tors. eta vs tors. theta energy: -87.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.964286 Total energy: -1034.955100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.955100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.955100 (E_RNA) where: Base-Base interactions energy: -748.088 where: short stacking energy: -307.812 Base-Backbone interact. energy: -2.001 local terms energy: -284.866389 where: bonds (distance) C4'-P energy: -53.557 bonds (distance) P-C4' energy: -59.373 flat angles C4'-P-C4' energy: -57.095 flat angles P-C4'-P energy: -41.995 tors. eta vs tors. theta energy: -72.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.028571 Total energy: -900.921178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.921178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.921178 (E_RNA) where: Base-Base interactions energy: -638.070 where: short stacking energy: -262.040 Base-Backbone interact. energy: -0.436 local terms energy: -262.415272 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -56.051 flat angles C4'-P-C4' energy: -62.208 flat angles P-C4'-P energy: -37.502 tors. eta vs tors. theta energy: -64.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.092857 Total energy: -793.959958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.959958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.959958 (E_RNA) where: Base-Base interactions energy: -542.871 where: short stacking energy: -240.298 Base-Backbone interact. energy: 0.289 local terms energy: -251.377819 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -56.372 flat angles C4'-P-C4' energy: -55.826 flat angles P-C4'-P energy: -41.767 tors. eta vs tors. theta energy: -56.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.157143 Total energy: -664.205409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.205409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.205409 (E_RNA) where: Base-Base interactions energy: -443.858 where: short stacking energy: -201.954 Base-Backbone interact. energy: -0.959 local terms energy: -219.387995 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -50.353 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: 0.000 (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: 373 Temperature: 1.221429 Total energy: -541.593186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.593186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.593186 (E_RNA) where: Base-Base interactions energy: -332.008 where: short stacking energy: -158.009 Base-Backbone interact. energy: -0.934 local terms energy: -208.651904 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -56.286 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -23.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.285714 Total energy: -444.627662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.627662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.627662 (E_RNA) where: Base-Base interactions energy: -252.811 where: short stacking energy: -113.449 Base-Backbone interact. energy: 0.373 local terms energy: -192.189334 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -52.639 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -15.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -243.349868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.349868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.349868 (E_RNA) where: Base-Base interactions energy: -116.384 where: short stacking energy: -92.202 Base-Backbone interact. energy: 2.909 local terms energy: -129.875389 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -59.270 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: 10.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1089.973451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.973451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.973451 (E_RNA) where: Base-Base interactions energy: -781.833 where: short stacking energy: -319.719 Base-Backbone interact. energy: -2.230 local terms energy: -305.910459 where: bonds (distance) C4'-P energy: -56.249 bonds (distance) P-C4' energy: -62.651 flat angles C4'-P-C4' energy: -59.781 flat angles P-C4'-P energy: -48.477 tors. eta vs tors. theta energy: -78.752 Dist. restrs. and SS energy: 0.000 (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: 374 Temperature: 0.964286 Total energy: -1050.349409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.349409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.349409 (E_RNA) where: Base-Base interactions energy: -748.310 where: short stacking energy: -317.496 Base-Backbone interact. energy: -2.440 local terms energy: -299.599233 where: bonds (distance) C4'-P energy: -49.064 bonds (distance) P-C4' energy: -54.490 flat angles C4'-P-C4' energy: -62.750 flat angles P-C4'-P energy: -47.193 tors. eta vs tors. theta energy: -86.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.028571 Total energy: -919.626231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.626231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.626231 (E_RNA) where: Base-Base interactions energy: -654.171 where: short stacking energy: -266.152 Base-Backbone interact. energy: 0.390 local terms energy: -265.845241 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -51.984 flat angles C4'-P-C4' energy: -57.977 flat angles P-C4'-P energy: -47.538 tors. eta vs tors. theta energy: -63.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 374 Temperature: 1.092857 Total energy: -777.578242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.578242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.578242 (E_RNA) where: Base-Base interactions energy: -523.283 where: short stacking energy: -228.492 Base-Backbone interact. energy: -2.741 local terms energy: -251.553614 where: bonds (distance) C4'-P energy: -49.758 bonds (distance) P-C4' energy: -55.696 flat angles C4'-P-C4' energy: -58.832 flat angles P-C4'-P energy: -41.716 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.157143 Total energy: -655.254945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.254945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.254945 (E_RNA) where: Base-Base interactions energy: -436.667 where: short stacking energy: -177.804 Base-Backbone interact. energy: 1.178 local terms energy: -219.766666 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -49.575 flat angles C4'-P-C4' energy: -55.317 flat angles P-C4'-P energy: -36.915 tors. eta vs tors. theta energy: -31.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.221429 Total energy: -535.685651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.685651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.685651 (E_RNA) where: Base-Base interactions energy: -335.977 where: short stacking energy: -166.805 Base-Backbone interact. energy: -1.680 local terms energy: -198.028586 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -58.114 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -18.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.285714 Total energy: -446.710952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.710952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.710952 (E_RNA) where: Base-Base interactions energy: -262.589 where: short stacking energy: -112.810 Base-Backbone interact. energy: -1.266 local terms energy: -182.855916 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -14.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -248.802341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.802341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.802341 (E_RNA) where: Base-Base interactions energy: -106.135 where: short stacking energy: -95.852 Base-Backbone interact. energy: 3.692 local terms energy: -146.359374 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: 5.688 Dist. restrs. and SS energy: 0.000 (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: 375 Temperature: 0.900000 Total energy: -1078.703518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.703518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.703518 (E_RNA) where: Base-Base interactions energy: -784.969 where: short stacking energy: -312.961 Base-Backbone interact. energy: -1.243 local terms energy: -292.490599 where: bonds (distance) C4'-P energy: -60.379 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -66.054 flat angles P-C4'-P energy: -44.164 tors. eta vs tors. theta energy: -78.045 Dist. restrs. and SS energy: 0.000 (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: 375 Temperature: 0.964286 Total energy: -1031.308483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.308483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.308483 (E_RNA) where: Base-Base interactions energy: -719.981 where: short stacking energy: -311.317 Base-Backbone interact. energy: -1.315 local terms energy: -310.011663 where: bonds (distance) C4'-P energy: -55.290 bonds (distance) P-C4' energy: -59.556 flat angles C4'-P-C4' energy: -61.267 flat angles P-C4'-P energy: -50.433 tors. eta vs tors. theta energy: -83.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.028571 Total energy: -937.290482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.290482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.290482 (E_RNA) where: Base-Base interactions energy: -669.450 where: short stacking energy: -268.400 Base-Backbone interact. energy: -1.454 local terms energy: -266.386557 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -64.746 flat angles P-C4'-P energy: -43.299 tors. eta vs tors. theta energy: -61.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.092857 Total energy: -718.926365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.926365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.926365 (E_RNA) where: Base-Base interactions energy: -472.027 where: short stacking energy: -215.669 Base-Backbone interact. energy: -0.258 local terms energy: -246.641065 where: bonds (distance) C4'-P energy: -47.882 bonds (distance) P-C4' energy: -53.378 flat angles C4'-P-C4' energy: -57.605 flat angles P-C4'-P energy: -46.541 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 0.000 (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: 375 Temperature: 1.157143 Total energy: -747.767518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.767518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.767518 (E_RNA) where: Base-Base interactions energy: -504.615 where: short stacking energy: -228.075 Base-Backbone interact. energy: -1.752 local terms energy: -241.400490 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -54.556 flat angles C4'-P-C4' energy: -54.424 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -53.225 Dist. restrs. and SS energy: 0.000 (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: 375 Temperature: 1.221429 Total energy: -556.160918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.160918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.160918 (E_RNA) where: Base-Base interactions energy: -358.861 where: short stacking energy: -164.070 Base-Backbone interact. energy: 1.508 local terms energy: -198.807534 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -57.497 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -25.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.285714 Total energy: -464.213113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.213113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.213113 (E_RNA) where: Base-Base interactions energy: -261.104 where: short stacking energy: -135.592 Base-Backbone interact. energy: -1.501 local terms energy: -201.608499 where: bonds (distance) C4'-P energy: -45.362 bonds (distance) P-C4' energy: -61.875 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -24.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -253.599171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.599171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.599171 (E_RNA) where: Base-Base interactions energy: -105.811 where: short stacking energy: -93.852 Base-Backbone interact. energy: -0.846 local terms energy: -146.941672 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -49.262 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: 5.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1053.910580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.910580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.910580 (E_RNA) where: Base-Base interactions energy: -760.272 where: short stacking energy: -301.038 Base-Backbone interact. energy: -1.387 local terms energy: -292.251578 where: bonds (distance) C4'-P energy: -58.574 bonds (distance) P-C4' energy: -59.033 flat angles C4'-P-C4' energy: -56.965 flat angles P-C4'-P energy: -41.010 tors. eta vs tors. theta energy: -76.670 Dist. restrs. and SS energy: 0.000 (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: 376 Temperature: 0.964286 Total energy: -1037.909231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.909231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.909231 (E_RNA) where: Base-Base interactions energy: -741.667 where: short stacking energy: -317.332 Base-Backbone interact. energy: -3.676 local terms energy: -292.565952 where: bonds (distance) C4'-P energy: -54.091 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -62.638 flat angles P-C4'-P energy: -45.289 tors. eta vs tors. theta energy: -82.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.028571 Total energy: -922.018501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.018501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.018501 (E_RNA) where: Base-Base interactions energy: -674.775 where: short stacking energy: -280.934 Base-Backbone interact. energy: 1.278 local terms energy: -248.520958 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -49.997 flat angles C4'-P-C4' energy: -58.294 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -66.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.092857 Total energy: -694.490252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.490252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.490252 (E_RNA) where: Base-Base interactions energy: -449.298 where: short stacking energy: -213.486 Base-Backbone interact. energy: -0.321 local terms energy: -244.871291 where: bonds (distance) C4'-P energy: -52.362 bonds (distance) P-C4' energy: -58.486 flat angles C4'-P-C4' energy: -51.379 flat angles P-C4'-P energy: -37.973 tors. eta vs tors. theta energy: -44.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.157143 Total energy: -761.168171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.168171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.168171 (E_RNA) where: Base-Base interactions energy: -518.437 where: short stacking energy: -238.268 Base-Backbone interact. energy: -3.758 local terms energy: -238.972892 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -58.270 flat angles C4'-P-C4' energy: -55.169 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -57.306 Dist. restrs. and SS energy: 0.000 (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: 376 Temperature: 1.221429 Total energy: -533.882396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.882396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.882396 (E_RNA) where: Base-Base interactions energy: -341.645 where: short stacking energy: -171.908 Base-Backbone interact. energy: -0.835 local terms energy: -191.403035 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -54.330 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -28.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.285714 Total energy: -428.013588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.013588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.013588 (E_RNA) where: Base-Base interactions energy: -259.106 where: short stacking energy: -124.682 Base-Backbone interact. energy: -1.623 local terms energy: -167.284389 where: bonds (distance) C4'-P energy: -40.542 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -50.845 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -3.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -246.755012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.755012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.755012 (E_RNA) where: Base-Base interactions energy: -102.581 where: short stacking energy: -69.027 Base-Backbone interact. energy: 0.847 local terms energy: -145.020762 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: 10.255 Dist. restrs. and SS energy: 0.000 (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: 377 Temperature: 0.900000 Total energy: -1075.783853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.783853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.783853 (E_RNA) where: Base-Base interactions energy: -774.900 where: short stacking energy: -303.603 Base-Backbone interact. energy: -1.533 local terms energy: -299.350860 where: bonds (distance) C4'-P energy: -60.546 bonds (distance) P-C4' energy: -49.109 flat angles C4'-P-C4' energy: -63.139 flat angles P-C4'-P energy: -52.224 tors. eta vs tors. theta energy: -74.333 Dist. restrs. and SS energy: 0.000 (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: 377 Temperature: 0.964286 Total energy: -1044.489840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.489840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.489840 (E_RNA) where: Base-Base interactions energy: -740.413 where: short stacking energy: -310.914 Base-Backbone interact. energy: 0.386 local terms energy: -304.462133 where: bonds (distance) C4'-P energy: -53.435 bonds (distance) P-C4' energy: -52.060 flat angles C4'-P-C4' energy: -67.862 flat angles P-C4'-P energy: -39.763 tors. eta vs tors. theta energy: -91.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.028571 Total energy: -938.051544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.051544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.051544 (E_RNA) where: Base-Base interactions energy: -670.267 where: short stacking energy: -282.885 Base-Backbone interact. energy: -0.493 local terms energy: -267.291404 where: bonds (distance) C4'-P energy: -57.294 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -58.386 flat angles P-C4'-P energy: -35.600 tors. eta vs tors. theta energy: -67.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.092857 Total energy: -742.987113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.987113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.987113 (E_RNA) where: Base-Base interactions energy: -502.803 where: short stacking energy: -199.808 Base-Backbone interact. energy: 3.266 local terms energy: -243.449845 where: bonds (distance) C4'-P energy: -51.890 bonds (distance) P-C4' energy: -62.190 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -42.605 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.157143 Total energy: -671.749300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.749300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.749300 (E_RNA) where: Base-Base interactions energy: -453.077 where: short stacking energy: -185.589 Base-Backbone interact. energy: -0.873 local terms energy: -217.799366 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -36.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.221429 Total energy: -561.821291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.821291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.821291 (E_RNA) where: Base-Base interactions energy: -354.560 where: short stacking energy: -171.692 Base-Backbone interact. energy: -0.615 local terms energy: -206.645822 where: bonds (distance) C4'-P energy: -55.018 bonds (distance) P-C4' energy: -51.749 flat angles C4'-P-C4' energy: -54.870 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -32.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.285714 Total energy: -466.551548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.551548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.551548 (E_RNA) where: Base-Base interactions energy: -281.824 where: short stacking energy: -135.747 Base-Backbone interact. energy: -1.460 local terms energy: -183.268048 where: bonds (distance) C4'-P energy: -47.105 bonds (distance) P-C4' energy: -53.333 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -15.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -247.705407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.705407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.705407 (E_RNA) where: Base-Base interactions energy: -102.450 where: short stacking energy: -77.761 Base-Backbone interact. energy: -0.669 local terms energy: -144.585944 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -48.882 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: 13.057 Dist. restrs. and SS energy: 0.000 (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: 378 Temperature: 0.900000 Total energy: -1083.632241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.632241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.632241 (E_RNA) where: Base-Base interactions energy: -781.869 where: short stacking energy: -308.948 Base-Backbone interact. energy: -2.640 local terms energy: -299.123520 where: bonds (distance) C4'-P energy: -62.987 bonds (distance) P-C4' energy: -49.412 flat angles C4'-P-C4' energy: -61.994 flat angles P-C4'-P energy: -47.288 tors. eta vs tors. theta energy: -77.442 Dist. restrs. and SS energy: 0.000 (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: 378 Temperature: 0.964286 Total energy: -1027.925749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.925749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.925749 (E_RNA) where: Base-Base interactions energy: -730.644 where: short stacking energy: -308.499 Base-Backbone interact. energy: -1.391 local terms energy: -295.891214 where: bonds (distance) C4'-P energy: -51.374 bonds (distance) P-C4' energy: -52.793 flat angles C4'-P-C4' energy: -67.477 flat angles P-C4'-P energy: -42.253 tors. eta vs tors. theta energy: -81.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.028571 Total energy: -908.131323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.131323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.131323 (E_RNA) where: Base-Base interactions energy: -644.847 where: short stacking energy: -271.735 Base-Backbone interact. energy: -1.638 local terms energy: -261.646331 where: bonds (distance) C4'-P energy: -48.977 bonds (distance) P-C4' energy: -52.168 flat angles C4'-P-C4' energy: -61.884 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -63.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.092857 Total energy: -759.937665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.937665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.937665 (E_RNA) where: Base-Base interactions energy: -514.415 where: short stacking energy: -213.477 Base-Backbone interact. energy: 3.480 local terms energy: -249.002278 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -52.896 flat angles C4'-P-C4' energy: -57.660 flat angles P-C4'-P energy: -47.932 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.157143 Total energy: -681.442666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.442666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.442666 (E_RNA) where: Base-Base interactions energy: -476.585 where: short stacking energy: -207.116 Base-Backbone interact. energy: 1.703 local terms energy: -206.560670 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -48.118 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.221429 Total energy: -572.765285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.765285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.765285 (E_RNA) where: Base-Base interactions energy: -377.105 where: short stacking energy: -161.516 Base-Backbone interact. energy: -1.898 local terms energy: -193.762402 where: bonds (distance) C4'-P energy: -48.951 bonds (distance) P-C4' energy: -53.281 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -23.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.285714 Total energy: -457.020076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.020076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.020076 (E_RNA) where: Base-Base interactions energy: -266.061 where: short stacking energy: -122.646 Base-Backbone interact. energy: 0.577 local terms energy: -191.536354 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -61.141 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -24.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -276.339540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.339540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.339540 (E_RNA) where: Base-Base interactions energy: -106.349 where: short stacking energy: -88.325 Base-Backbone interact. energy: -0.246 local terms energy: -169.745297 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -53.504 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: 5.974 Dist. restrs. and SS energy: 0.000 (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: 379 Temperature: 0.900000 Total energy: -1087.491676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.491676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.491676 (E_RNA) where: Base-Base interactions energy: -784.795 where: short stacking energy: -306.927 Base-Backbone interact. energy: 2.164 local terms energy: -304.861186 where: bonds (distance) C4'-P energy: -54.619 bonds (distance) P-C4' energy: -58.903 flat angles C4'-P-C4' energy: -70.888 flat angles P-C4'-P energy: -46.618 tors. eta vs tors. theta energy: -73.833 Dist. restrs. and SS energy: 0.000 (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: 379 Temperature: 0.964286 Total energy: -1037.345646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.345646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.345646 (E_RNA) where: Base-Base interactions energy: -737.243 where: short stacking energy: -302.865 Base-Backbone interact. energy: -3.115 local terms energy: -296.988475 where: bonds (distance) C4'-P energy: -53.330 bonds (distance) P-C4' energy: -59.907 flat angles C4'-P-C4' energy: -61.169 flat angles P-C4'-P energy: -41.244 tors. eta vs tors. theta energy: -81.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.028571 Total energy: -939.665556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.665556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.665556 (E_RNA) where: Base-Base interactions energy: -674.980 where: short stacking energy: -280.219 Base-Backbone interact. energy: -0.451 local terms energy: -264.234388 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -53.838 flat angles C4'-P-C4' energy: -59.346 flat angles P-C4'-P energy: -35.885 tors. eta vs tors. theta energy: -70.452 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: 5 ===================================== Write number: 379 Temperature: 1.092857 Total energy: -798.094735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.094735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.094735 (E_RNA) where: Base-Base interactions energy: -541.215 where: short stacking energy: -235.644 Base-Backbone interact. energy: -1.784 local terms energy: -255.095684 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -55.429 flat angles C4'-P-C4' energy: -60.628 flat angles P-C4'-P energy: -39.621 tors. eta vs tors. theta energy: -60.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.157143 Total energy: -677.136278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.136278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.136278 (E_RNA) where: Base-Base interactions energy: -449.552 where: short stacking energy: -195.771 Base-Backbone interact. energy: -0.691 local terms energy: -226.893499 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -52.894 flat angles P-C4'-P energy: -40.116 tors. eta vs tors. theta energy: -44.176 Dist. restrs. and SS energy: 0.000 (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: 379 Temperature: 1.221429 Total energy: -641.910478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.910478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.910478 (E_RNA) where: Base-Base interactions energy: -426.953 where: short stacking energy: -175.712 Base-Backbone interact. energy: -0.008 local terms energy: -215.633845 where: bonds (distance) C4'-P energy: -50.796 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -39.379 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.285714 Total energy: -486.921122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.921122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.921122 (E_RNA) where: Base-Base interactions energy: -288.478 where: short stacking energy: -125.574 Base-Backbone interact. energy: -0.971 local terms energy: -197.472325 where: bonds (distance) C4'-P energy: -52.160 bonds (distance) P-C4' energy: -55.010 flat angles C4'-P-C4' energy: -52.771 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -16.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -222.168473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.168473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.168473 (E_RNA) where: Base-Base interactions energy: -92.085 where: short stacking energy: -74.059 Base-Backbone interact. energy: -0.887 local terms energy: -129.196757 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -52.817 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: 4.902 Dist. restrs. and SS energy: 0.000 (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: 380 Temperature: 0.900000 Total energy: -1066.789922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.789922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.789922 (E_RNA) where: Base-Base interactions energy: -768.630 where: short stacking energy: -298.465 Base-Backbone interact. energy: -1.550 local terms energy: -296.610502 where: bonds (distance) C4'-P energy: -58.342 bonds (distance) P-C4' energy: -53.533 flat angles C4'-P-C4' energy: -62.888 flat angles P-C4'-P energy: -48.804 tors. eta vs tors. theta energy: -73.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.964286 Total energy: -1030.434185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.434185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.434185 (E_RNA) where: Base-Base interactions energy: -729.716 where: short stacking energy: -300.004 Base-Backbone interact. energy: -2.161 local terms energy: -298.557848 where: bonds (distance) C4'-P energy: -55.489 bonds (distance) P-C4' energy: -63.821 flat angles C4'-P-C4' energy: -60.819 flat angles P-C4'-P energy: -42.745 tors. eta vs tors. theta energy: -75.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.028571 Total energy: -939.459131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.459131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.459131 (E_RNA) where: Base-Base interactions energy: -651.167 where: short stacking energy: -278.470 Base-Backbone interact. energy: -2.032 local terms energy: -286.260505 where: bonds (distance) C4'-P energy: -50.934 bonds (distance) P-C4' energy: -63.420 flat angles C4'-P-C4' energy: -58.788 flat angles P-C4'-P energy: -42.876 tors. eta vs tors. theta energy: -70.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.092857 Total energy: -789.905719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.905719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.905719 (E_RNA) where: Base-Base interactions energy: -529.836 where: short stacking energy: -222.348 Base-Backbone interact. energy: -1.650 local terms energy: -258.419673 where: bonds (distance) C4'-P energy: -53.140 bonds (distance) P-C4' energy: -58.830 flat angles C4'-P-C4' energy: -57.428 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -55.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.157143 Total energy: -656.436951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.436951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.436951 (E_RNA) where: Base-Base interactions energy: -442.019 where: short stacking energy: -182.031 Base-Backbone interact. energy: -0.175 local terms energy: -214.330713 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -53.748 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.221429 Total energy: -686.067392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.067392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.067392 (E_RNA) where: Base-Base interactions energy: -450.082 where: short stacking energy: -197.469 Base-Backbone interact. energy: -1.235 local terms energy: -234.750790 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -50.917 flat angles C4'-P-C4' energy: -58.110 flat angles P-C4'-P energy: -38.110 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.285714 Total energy: -472.153566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.153566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.153566 (E_RNA) where: Base-Base interactions energy: -300.707 where: short stacking energy: -142.639 Base-Backbone interact. energy: 3.354 local terms energy: -174.801023 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -47.025 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -14.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -224.724353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.724353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.724353 (E_RNA) where: Base-Base interactions energy: -72.083 where: short stacking energy: -56.375 Base-Backbone interact. energy: 6.215 local terms energy: -158.856623 where: bonds (distance) C4'-P energy: -47.688 bonds (distance) P-C4' energy: -49.904 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: 4.061 Dist. restrs. and SS energy: 0.000 (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: 381 Temperature: 0.900000 Total energy: -1083.932619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.932619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.932619 (E_RNA) where: Base-Base interactions energy: -782.044 where: short stacking energy: -304.475 Base-Backbone interact. energy: -1.042 local terms energy: -300.846838 where: bonds (distance) C4'-P energy: -61.579 bonds (distance) P-C4' energy: -55.593 flat angles C4'-P-C4' energy: -62.181 flat angles P-C4'-P energy: -46.701 tors. eta vs tors. theta energy: -74.793 Dist. restrs. and SS energy: 0.000 (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: 381 Temperature: 0.964286 Total energy: -1027.297088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.297088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.297088 (E_RNA) where: Base-Base interactions energy: -742.703 where: short stacking energy: -309.136 Base-Backbone interact. energy: -4.400 local terms energy: -280.193379 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -64.329 flat angles P-C4'-P energy: -39.583 tors. eta vs tors. theta energy: -83.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.028571 Total energy: -927.876042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.876042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.876042 (E_RNA) where: Base-Base interactions energy: -651.150 where: short stacking energy: -277.521 Base-Backbone interact. energy: -0.068 local terms energy: -276.658558 where: bonds (distance) C4'-P energy: -58.264 bonds (distance) P-C4' energy: -59.657 flat angles C4'-P-C4' energy: -55.089 flat angles P-C4'-P energy: -41.383 tors. eta vs tors. theta energy: -62.265 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: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.092857 Total energy: -792.649211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.649211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.649211 (E_RNA) where: Base-Base interactions energy: -520.565 where: short stacking energy: -228.183 Base-Backbone interact. energy: -1.316 local terms energy: -270.767765 where: bonds (distance) C4'-P energy: -57.681 bonds (distance) P-C4' energy: -61.261 flat angles C4'-P-C4' energy: -56.910 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -62.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.157143 Total energy: -628.365031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.365031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.365031 (E_RNA) where: Base-Base interactions energy: -406.792 where: short stacking energy: -183.040 Base-Backbone interact. energy: -0.353 local terms energy: -221.220515 where: bonds (distance) C4'-P energy: -53.436 bonds (distance) P-C4' energy: -53.004 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -30.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.221429 Total energy: -615.289897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.289897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.289897 (E_RNA) where: Base-Base interactions energy: -401.372 where: short stacking energy: -163.951 Base-Backbone interact. energy: 3.178 local terms energy: -217.095716 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -51.375 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -37.461 tors. eta vs tors. theta energy: -29.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.285714 Total energy: -475.917404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.917404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.917404 (E_RNA) where: Base-Base interactions energy: -277.569 where: short stacking energy: -132.822 Base-Backbone interact. energy: -1.010 local terms energy: -197.338424 where: bonds (distance) C4'-P energy: -45.163 bonds (distance) P-C4' energy: -47.279 flat angles C4'-P-C4' energy: -54.395 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -15.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -218.955304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.955304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.955304 (E_RNA) where: Base-Base interactions energy: -72.639 where: short stacking energy: -64.795 Base-Backbone interact. energy: 0.480 local terms energy: -146.796404 where: bonds (distance) C4'-P energy: -49.479 bonds (distance) P-C4' energy: -48.412 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: 8.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1054.866281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.866281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.866281 (E_RNA) where: Base-Base interactions energy: -752.478 where: short stacking energy: -302.175 Base-Backbone interact. energy: -1.033 local terms energy: -301.355491 where: bonds (distance) C4'-P energy: -57.806 bonds (distance) P-C4' energy: -65.046 flat angles C4'-P-C4' energy: -60.674 flat angles P-C4'-P energy: -37.324 tors. eta vs tors. theta energy: -80.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.964286 Total energy: -1054.498696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.498696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.498696 (E_RNA) where: Base-Base interactions energy: -764.610 where: short stacking energy: -297.987 Base-Backbone interact. energy: -1.880 local terms energy: -288.008881 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -61.136 flat angles C4'-P-C4' energy: -64.562 flat angles P-C4'-P energy: -38.902 tors. eta vs tors. theta energy: -70.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.028571 Total energy: -929.872897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.872897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.872897 (E_RNA) where: Base-Base interactions energy: -661.139 where: short stacking energy: -275.126 Base-Backbone interact. energy: -0.310 local terms energy: -268.424140 where: bonds (distance) C4'-P energy: -60.660 bonds (distance) P-C4' energy: -55.761 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -67.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.092857 Total energy: -791.249755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.249755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.249755 (E_RNA) where: Base-Base interactions energy: -552.058 where: short stacking energy: -254.218 Base-Backbone interact. energy: -0.026 local terms energy: -239.164946 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -52.426 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -68.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.157143 Total energy: -663.439251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.439251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.439251 (E_RNA) where: Base-Base interactions energy: -457.120 where: short stacking energy: -179.927 Base-Backbone interact. energy: -1.969 local terms energy: -204.349752 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -55.907 flat angles C4'-P-C4' energy: -56.253 flat angles P-C4'-P energy: -39.779 tors. eta vs tors. theta energy: -17.131 Dist. restrs. and SS energy: 0.000 (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: 382 Temperature: 1.221429 Total energy: -606.232682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.232682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.232682 (E_RNA) where: Base-Base interactions energy: -394.281 where: short stacking energy: -159.504 Base-Backbone interact. energy: -0.602 local terms energy: -211.349514 where: bonds (distance) C4'-P energy: -55.921 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -46.530 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.285714 Total energy: -474.898205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.898205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.898205 (E_RNA) where: Base-Base interactions energy: -280.240 where: short stacking energy: -146.686 Base-Backbone interact. energy: 2.212 local terms energy: -196.870067 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -53.248 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -20.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -241.265354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.265354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.265354 (E_RNA) where: Base-Base interactions energy: -66.848 where: short stacking energy: -54.962 Base-Backbone interact. energy: 0.434 local terms energy: -174.851593 where: bonds (distance) C4'-P energy: -48.810 bonds (distance) P-C4' energy: -58.533 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: 5.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1052.902908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.902908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.902908 (E_RNA) where: Base-Base interactions energy: -750.237 where: short stacking energy: -308.398 Base-Backbone interact. energy: -2.843 local terms energy: -299.823174 where: bonds (distance) C4'-P energy: -59.090 bonds (distance) P-C4' energy: -46.659 flat angles C4'-P-C4' energy: -67.278 flat angles P-C4'-P energy: -40.513 tors. eta vs tors. theta energy: -86.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.964286 Total energy: -1053.125577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.125577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.125577 (E_RNA) where: Base-Base interactions energy: -769.439 where: short stacking energy: -300.773 Base-Backbone interact. energy: 0.434 local terms energy: -284.120234 where: bonds (distance) C4'-P energy: -52.778 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -62.908 flat angles P-C4'-P energy: -48.279 tors. eta vs tors. theta energy: -71.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.028571 Total energy: -912.644272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.644272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.644272 (E_RNA) where: Base-Base interactions energy: -648.045 where: short stacking energy: -263.353 Base-Backbone interact. energy: -0.766 local terms energy: -263.834039 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -58.918 flat angles C4'-P-C4' energy: -62.577 flat angles P-C4'-P energy: -39.267 tors. eta vs tors. theta energy: -58.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.092857 Total energy: -790.158571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.158571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.158571 (E_RNA) where: Base-Base interactions energy: -543.926 where: short stacking energy: -247.059 Base-Backbone interact. energy: 0.243 local terms energy: -246.475484 where: bonds (distance) C4'-P energy: -53.858 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -56.400 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -62.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.157143 Total energy: -645.327498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.327498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.327498 (E_RNA) where: Base-Base interactions energy: -429.511 where: short stacking energy: -189.832 Base-Backbone interact. energy: 3.087 local terms energy: -218.903238 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -58.028 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 0.000 (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: 383 Temperature: 1.221429 Total energy: -621.784380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.784380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.784380 (E_RNA) where: Base-Base interactions energy: -393.440 where: short stacking energy: -161.995 Base-Backbone interact. energy: -0.591 local terms energy: -227.753293 where: bonds (distance) C4'-P energy: -58.408 bonds (distance) P-C4' energy: -53.180 flat angles C4'-P-C4' energy: -50.920 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.285714 Total energy: -491.602230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.602230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.602230 (E_RNA) where: Base-Base interactions energy: -314.332 where: short stacking energy: -152.256 Base-Backbone interact. energy: -1.675 local terms energy: -175.595235 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -37.735 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -24.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -231.397528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.397528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.397528 (E_RNA) where: Base-Base interactions energy: -74.750 where: short stacking energy: -68.523 Base-Backbone interact. energy: -0.695 local terms energy: -155.952717 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -55.636 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: 6.922 Dist. restrs. and SS energy: 0.000 (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: 384 Temperature: 0.900000 Total energy: -1058.283525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.283525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.283525 (E_RNA) where: Base-Base interactions energy: -780.511 where: short stacking energy: -304.854 Base-Backbone interact. energy: -2.308 local terms energy: -275.464808 where: bonds (distance) C4'-P energy: -48.304 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -64.455 flat angles P-C4'-P energy: -42.849 tors. eta vs tors. theta energy: -72.365 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: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.964286 Total energy: -1030.909539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.909539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.909539 (E_RNA) where: Base-Base interactions energy: -739.655 where: short stacking energy: -307.049 Base-Backbone interact. energy: -0.002 local terms energy: -291.251828 where: bonds (distance) C4'-P energy: -54.703 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -70.410 flat angles P-C4'-P energy: -41.224 tors. eta vs tors. theta energy: -78.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.028571 Total energy: -907.342149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.342149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.342149 (E_RNA) where: Base-Base interactions energy: -632.088 where: short stacking energy: -257.842 Base-Backbone interact. energy: -0.716 local terms energy: -274.538223 where: bonds (distance) C4'-P energy: -53.577 bonds (distance) P-C4' energy: -59.796 flat angles C4'-P-C4' energy: -60.049 flat angles P-C4'-P energy: -39.230 tors. eta vs tors. theta energy: -61.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.092857 Total energy: -816.387581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.387581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.387581 (E_RNA) where: Base-Base interactions energy: -561.334 where: short stacking energy: -248.344 Base-Backbone interact. energy: -0.698 local terms energy: -254.355343 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -57.176 flat angles C4'-P-C4' energy: -60.248 flat angles P-C4'-P energy: -39.863 tors. eta vs tors. theta energy: -58.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.157143 Total energy: -682.113857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.113857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.113857 (E_RNA) where: Base-Base interactions energy: -434.342 where: short stacking energy: -205.369 Base-Backbone interact. energy: -0.027 local terms energy: -247.744704 where: bonds (distance) C4'-P energy: -58.434 bonds (distance) P-C4' energy: -60.396 flat angles C4'-P-C4' energy: -51.379 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.221429 Total energy: -647.349085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.349085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.349085 (E_RNA) where: Base-Base interactions energy: -432.381 where: short stacking energy: -204.714 Base-Backbone interact. energy: -0.575 local terms energy: -214.392759 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -44.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.285714 Total energy: -480.155949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.155949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.155949 (E_RNA) where: Base-Base interactions energy: -290.608 where: short stacking energy: -142.743 Base-Backbone interact. energy: -0.755 local terms energy: -188.792643 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -53.095 flat angles C4'-P-C4' energy: -49.423 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -12.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -233.331433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.331433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.331433 (E_RNA) where: Base-Base interactions energy: -98.785 where: short stacking energy: -77.058 Base-Backbone interact. energy: -0.324 local terms energy: -134.222134 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -0.971 Dist. restrs. and SS energy: 0.000 (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: 385 Temperature: 0.900000 Total energy: -1059.227681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.227681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.227681 (E_RNA) where: Base-Base interactions energy: -766.910 where: short stacking energy: -308.673 Base-Backbone interact. energy: -4.117 local terms energy: -288.200937 where: bonds (distance) C4'-P energy: -51.862 bonds (distance) P-C4' energy: -50.008 flat angles C4'-P-C4' energy: -60.533 flat angles P-C4'-P energy: -49.476 tors. eta vs tors. theta energy: -76.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.964286 Total energy: -1015.139762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.139762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.139762 (E_RNA) where: Base-Base interactions energy: -717.784 where: short stacking energy: -292.773 Base-Backbone interact. energy: -3.471 local terms energy: -293.884919 where: bonds (distance) C4'-P energy: -56.397 bonds (distance) P-C4' energy: -61.491 flat angles C4'-P-C4' energy: -56.040 flat angles P-C4'-P energy: -39.428 tors. eta vs tors. theta energy: -80.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.028571 Total energy: -898.820221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.820221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.820221 (E_RNA) where: Base-Base interactions energy: -649.680 where: short stacking energy: -268.960 Base-Backbone interact. energy: -0.532 local terms energy: -248.608138 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -50.147 flat angles C4'-P-C4' energy: -69.531 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -59.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.092857 Total energy: -800.456839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.456839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.456839 (E_RNA) where: Base-Base interactions energy: -549.333 where: short stacking energy: -238.638 Base-Backbone interact. energy: 2.912 local terms energy: -254.035224 where: bonds (distance) C4'-P energy: -57.263 bonds (distance) P-C4' energy: -51.189 flat angles C4'-P-C4' energy: -58.494 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -54.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.157143 Total energy: -600.004949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.004949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.004949 (E_RNA) where: Base-Base interactions energy: -392.706 where: short stacking energy: -181.755 Base-Backbone interact. energy: -0.394 local terms energy: -206.905870 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -57.107 flat angles C4'-P-C4' energy: -45.235 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -26.101 Dist. restrs. and SS energy: 0.000 (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: 385 Temperature: 1.221429 Total energy: -646.659350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.659350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.659350 (E_RNA) where: Base-Base interactions energy: -427.096 where: short stacking energy: -183.839 Base-Backbone interact. energy: -0.135 local terms energy: -219.428235 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -54.101 flat angles C4'-P-C4' energy: -50.787 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -43.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.285714 Total energy: -432.698937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.698937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.698937 (E_RNA) where: Base-Base interactions energy: -264.600 where: short stacking energy: -112.257 Base-Backbone interact. energy: -1.076 local terms energy: -167.022604 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -50.404 flat angles C4'-P-C4' energy: -50.198 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -5.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -227.934729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.934729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.934729 (E_RNA) where: Base-Base interactions energy: -86.266 where: short stacking energy: -79.676 Base-Backbone interact. energy: -2.182 local terms energy: -139.487574 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -47.974 flat angles C4'-P-C4' energy: -49.544 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: 9.571 Dist. restrs. and SS energy: 0.000 (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: 386 Temperature: 0.900000 Total energy: -1062.188504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.188504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.188504 (E_RNA) where: Base-Base interactions energy: -771.635 where: short stacking energy: -303.995 Base-Backbone interact. energy: 0.464 local terms energy: -291.017615 where: bonds (distance) C4'-P energy: -60.936 bonds (distance) P-C4' energy: -51.718 flat angles C4'-P-C4' energy: -57.124 flat angles P-C4'-P energy: -45.364 tors. eta vs tors. theta energy: -75.876 Dist. restrs. and SS energy: 0.000 (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: 386 Temperature: 0.964286 Total energy: -1028.650329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.650329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.650329 (E_RNA) where: Base-Base interactions energy: -725.689 where: short stacking energy: -317.608 Base-Backbone interact. energy: 0.327 local terms energy: -303.287870 where: bonds (distance) C4'-P energy: -52.726 bonds (distance) P-C4' energy: -55.455 flat angles C4'-P-C4' energy: -62.157 flat angles P-C4'-P energy: -47.549 tors. eta vs tors. theta energy: -85.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.028571 Total energy: -902.507263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.507263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.507263 (E_RNA) where: Base-Base interactions energy: -662.155 where: short stacking energy: -269.730 Base-Backbone interact. energy: -1.392 local terms energy: -238.959756 where: bonds (distance) C4'-P energy: -48.296 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -58.342 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -56.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.092857 Total energy: -778.218791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.218791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.218791 (E_RNA) where: Base-Base interactions energy: -542.176 where: short stacking energy: -228.589 Base-Backbone interact. energy: 0.195 local terms energy: -236.237946 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -58.614 flat angles C4'-P-C4' energy: -47.314 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -60.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.157143 Total energy: -636.589669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.589669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.589669 (E_RNA) where: Base-Base interactions energy: -424.079 where: short stacking energy: -196.657 Base-Backbone interact. energy: -2.030 local terms energy: -210.479940 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -60.479 flat angles C4'-P-C4' energy: -46.171 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -36.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.221429 Total energy: -586.550443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.550443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.550443 (E_RNA) where: Base-Base interactions energy: -371.320 where: short stacking energy: -182.705 Base-Backbone interact. energy: -1.197 local terms energy: -214.033290 where: bonds (distance) C4'-P energy: -48.155 bonds (distance) P-C4' energy: -58.632 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -32.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.285714 Total energy: -422.418958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.418958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.418958 (E_RNA) where: Base-Base interactions energy: -242.642 where: short stacking energy: -128.120 Base-Backbone interact. energy: 6.541 local terms energy: -186.317559 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -60.669 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -18.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -217.883443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.883443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.883443 (E_RNA) where: Base-Base interactions energy: -80.608 where: short stacking energy: -68.944 Base-Backbone interact. energy: -0.978 local terms energy: -136.296885 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -50.859 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: 11.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1064.910528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.910528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.910528 (E_RNA) where: Base-Base interactions energy: -771.499 where: short stacking energy: -305.629 Base-Backbone interact. energy: -2.455 local terms energy: -290.955953 where: bonds (distance) C4'-P energy: -53.009 bonds (distance) P-C4' energy: -54.236 flat angles C4'-P-C4' energy: -64.565 flat angles P-C4'-P energy: -46.292 tors. eta vs tors. theta energy: -72.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.964286 Total energy: -1033.548347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.548347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.548347 (E_RNA) where: Base-Base interactions energy: -740.555 where: short stacking energy: -304.669 Base-Backbone interact. energy: 0.022 local terms energy: -293.015998 where: bonds (distance) C4'-P energy: -51.921 bonds (distance) P-C4' energy: -61.767 flat angles C4'-P-C4' energy: -60.689 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -82.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.028571 Total energy: -874.325880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.325880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.325880 (E_RNA) where: Base-Base interactions energy: -620.773 where: short stacking energy: -248.234 Base-Backbone interact. energy: -0.416 local terms energy: -253.136568 where: bonds (distance) C4'-P energy: -53.111 bonds (distance) P-C4' energy: -56.896 flat angles C4'-P-C4' energy: -54.457 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -52.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.092857 Total energy: -803.594792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.594792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.594792 (E_RNA) where: Base-Base interactions energy: -545.252 where: short stacking energy: -224.370 Base-Backbone interact. energy: -0.758 local terms energy: -257.585081 where: bonds (distance) C4'-P energy: -53.045 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -56.313 flat angles P-C4'-P energy: -42.338 tors. eta vs tors. theta energy: -53.882 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: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.157143 Total energy: -654.001006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.001006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.001006 (E_RNA) where: Base-Base interactions energy: -436.443 where: short stacking energy: -205.415 Base-Backbone interact. energy: -2.054 local terms energy: -215.504653 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -55.382 flat angles C4'-P-C4' energy: -50.633 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -41.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.221429 Total energy: -590.928827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.928827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.928827 (E_RNA) where: Base-Base interactions energy: -389.785 where: short stacking energy: -164.188 Base-Backbone interact. energy: -0.098 local terms energy: -201.045443 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -55.091 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.285714 Total energy: -440.146873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.146873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.146873 (E_RNA) where: Base-Base interactions energy: -266.039 where: short stacking energy: -121.107 Base-Backbone interact. energy: 2.187 local terms energy: -176.295530 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -50.540 flat angles C4'-P-C4' energy: -48.405 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -11.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -253.931782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.931782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.931782 (E_RNA) where: Base-Base interactions energy: -103.123 where: short stacking energy: -68.975 Base-Backbone interact. energy: 0.488 local terms energy: -151.296571 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: 1.646 Dist. restrs. and SS energy: 0.000 (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: 388 Temperature: 0.900000 Total energy: -1087.181065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.181065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.181065 (E_RNA) where: Base-Base interactions energy: -784.176 where: short stacking energy: -302.587 Base-Backbone interact. energy: 1.196 local terms energy: -304.200660 where: bonds (distance) C4'-P energy: -51.121 bonds (distance) P-C4' energy: -57.164 flat angles C4'-P-C4' energy: -72.278 flat angles P-C4'-P energy: -49.077 tors. eta vs tors. theta energy: -74.561 Dist. restrs. and SS energy: 0.000 (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: 388 Temperature: 0.964286 Total energy: -1052.363923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.363923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.363923 (E_RNA) where: Base-Base interactions energy: -745.757 where: short stacking energy: -297.774 Base-Backbone interact. energy: -0.254 local terms energy: -306.353796 where: bonds (distance) C4'-P energy: -58.826 bonds (distance) P-C4' energy: -55.942 flat angles C4'-P-C4' energy: -66.561 flat angles P-C4'-P energy: -40.361 tors. eta vs tors. theta energy: -84.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.028571 Total energy: -895.244960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.244960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.244960 (E_RNA) where: Base-Base interactions energy: -640.287 where: short stacking energy: -244.770 Base-Backbone interact. energy: -0.790 local terms energy: -254.168173 where: bonds (distance) C4'-P energy: -55.730 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -59.823 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -55.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.092857 Total energy: -766.763273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.763273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.763273 (E_RNA) where: Base-Base interactions energy: -524.264 where: short stacking energy: -225.763 Base-Backbone interact. energy: -0.932 local terms energy: -241.566702 where: bonds (distance) C4'-P energy: -53.044 bonds (distance) P-C4' energy: -56.273 flat angles C4'-P-C4' energy: -51.771 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -49.794 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: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.157143 Total energy: -661.618314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.618314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.618314 (E_RNA) where: Base-Base interactions energy: -441.535 where: short stacking energy: -219.250 Base-Backbone interact. energy: 0.796 local terms energy: -220.879782 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -48.886 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -57.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.221429 Total energy: -569.823319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.823319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.823319 (E_RNA) where: Base-Base interactions energy: -368.920 where: short stacking energy: -144.120 Base-Backbone interact. energy: -1.565 local terms energy: -199.338361 where: bonds (distance) C4'-P energy: -50.807 bonds (distance) P-C4' energy: -50.820 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -16.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.285714 Total energy: -417.594559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.594559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.594559 (E_RNA) where: Base-Base interactions energy: -243.025 where: short stacking energy: -116.985 Base-Backbone interact. energy: 0.304 local terms energy: -174.873405 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -10.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -233.790154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.790154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.790154 (E_RNA) where: Base-Base interactions energy: -82.326 where: short stacking energy: -72.386 Base-Backbone interact. energy: -0.565 local terms energy: -150.899302 where: bonds (distance) C4'-P energy: -50.121 bonds (distance) P-C4' energy: -57.604 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: 3.941 Dist. restrs. and SS energy: 0.000 (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: 389 Temperature: 0.900000 Total energy: -1082.064768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.064768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.064768 (E_RNA) where: Base-Base interactions energy: -778.688 where: short stacking energy: -303.517 Base-Backbone interact. energy: -2.163 local terms energy: -301.213851 where: bonds (distance) C4'-P energy: -65.857 bonds (distance) P-C4' energy: -56.345 flat angles C4'-P-C4' energy: -63.654 flat angles P-C4'-P energy: -42.344 tors. eta vs tors. theta energy: -73.014 Dist. restrs. and SS energy: 0.000 (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: 389 Temperature: 0.964286 Total energy: -1039.242169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.242169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.242169 (E_RNA) where: Base-Base interactions energy: -754.431 where: short stacking energy: -306.076 Base-Backbone interact. energy: -2.261 local terms energy: -282.550631 where: bonds (distance) C4'-P energy: -47.878 bonds (distance) P-C4' energy: -53.660 flat angles C4'-P-C4' energy: -58.539 flat angles P-C4'-P energy: -41.256 tors. eta vs tors. theta energy: -81.218 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: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.028571 Total energy: -895.337854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.337854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.337854 (E_RNA) where: Base-Base interactions energy: -636.603 where: short stacking energy: -261.703 Base-Backbone interact. energy: 0.816 local terms energy: -259.551090 where: bonds (distance) C4'-P energy: -52.022 bonds (distance) P-C4' energy: -57.874 flat angles C4'-P-C4' energy: -53.386 flat angles P-C4'-P energy: -40.147 tors. eta vs tors. theta energy: -56.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.092857 Total energy: -791.348978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.348978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.348978 (E_RNA) where: Base-Base interactions energy: -544.902 where: short stacking energy: -222.441 Base-Backbone interact. energy: 3.426 local terms energy: -249.872784 where: bonds (distance) C4'-P energy: -55.493 bonds (distance) P-C4' energy: -56.606 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -37.724 tors. eta vs tors. theta energy: -53.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.157143 Total energy: -683.086864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.086864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.086864 (E_RNA) where: Base-Base interactions energy: -461.982 where: short stacking energy: -226.401 Base-Backbone interact. energy: 4.837 local terms energy: -225.942190 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -49.359 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -57.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.221429 Total energy: -591.894913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.894913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.894913 (E_RNA) where: Base-Base interactions energy: -388.729 where: short stacking energy: -162.280 Base-Backbone interact. energy: 2.512 local terms energy: -205.677016 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -53.229 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -33.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.285714 Total energy: -419.274917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.274917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.274917 (E_RNA) where: Base-Base interactions energy: -254.558 where: short stacking energy: -128.795 Base-Backbone interact. energy: -1.437 local terms energy: -163.279252 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -49.367 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -17.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -246.281851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.281851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.281851 (E_RNA) where: Base-Base interactions energy: -101.433 where: short stacking energy: -73.302 Base-Backbone interact. energy: 0.043 local terms energy: -144.891444 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -60.853 flat angles C4'-P-C4' energy: -42.944 flat angles P-C4'-P energy: -0.027 tors. eta vs tors. theta energy: 0.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1067.483801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.483801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.483801 (E_RNA) where: Base-Base interactions energy: -776.942 where: short stacking energy: -302.973 Base-Backbone interact. energy: -2.077 local terms energy: -288.465372 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -73.599 flat angles P-C4'-P energy: -46.437 tors. eta vs tors. theta energy: -74.212 Dist. restrs. and SS energy: 0.000 (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: 390 Temperature: 0.964286 Total energy: -1048.700513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.700513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.700513 (E_RNA) where: Base-Base interactions energy: -743.092 where: short stacking energy: -305.607 Base-Backbone interact. energy: 4.524 local terms energy: -310.133418 where: bonds (distance) C4'-P energy: -62.836 bonds (distance) P-C4' energy: -54.638 flat angles C4'-P-C4' energy: -68.090 flat angles P-C4'-P energy: -36.727 tors. eta vs tors. theta energy: -87.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.028571 Total energy: -879.896656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.896656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.896656 (E_RNA) where: Base-Base interactions energy: -621.577 where: short stacking energy: -259.067 Base-Backbone interact. energy: -0.464 local terms energy: -257.855790 where: bonds (distance) C4'-P energy: -52.663 bonds (distance) P-C4' energy: -56.773 flat angles C4'-P-C4' energy: -51.940 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -60.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.092857 Total energy: -778.406088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.406088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.406088 (E_RNA) where: Base-Base interactions energy: -519.065 where: short stacking energy: -248.258 Base-Backbone interact. energy: -1.739 local terms energy: -257.601812 where: bonds (distance) C4'-P energy: -52.873 bonds (distance) P-C4' energy: -53.270 flat angles C4'-P-C4' energy: -59.246 flat angles P-C4'-P energy: -39.449 tors. eta vs tors. theta energy: -52.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.157143 Total energy: -672.159861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.159861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.159861 (E_RNA) where: Base-Base interactions energy: -431.796 where: short stacking energy: -203.712 Base-Backbone interact. energy: 0.184 local terms energy: -240.548308 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -65.098 flat angles C4'-P-C4' energy: -50.429 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.221429 Total energy: -622.799301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.799301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.799301 (E_RNA) where: Base-Base interactions energy: -403.601 where: short stacking energy: -191.033 Base-Backbone interact. energy: -1.373 local terms energy: -217.825477 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -52.788 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.285714 Total energy: -463.953824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.953824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.953824 (E_RNA) where: Base-Base interactions energy: -285.040 where: short stacking energy: -144.367 Base-Backbone interact. energy: -0.872 local terms energy: -178.041570 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -50.963 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -22.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -239.831605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.831605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.831605 (E_RNA) where: Base-Base interactions energy: -81.777 where: short stacking energy: -60.880 Base-Backbone interact. energy: -1.972 local terms energy: -156.081999 where: bonds (distance) C4'-P energy: -48.897 bonds (distance) P-C4' energy: -57.257 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: 18.196 Dist. restrs. and SS energy: 0.000 (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: 391 Temperature: 0.900000 Total energy: -1049.866547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.866547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.866547 (E_RNA) where: Base-Base interactions energy: -744.896 where: short stacking energy: -284.621 Base-Backbone interact. energy: -1.462 local terms energy: -303.508168 where: bonds (distance) C4'-P energy: -61.983 bonds (distance) P-C4' energy: -58.125 flat angles C4'-P-C4' energy: -60.402 flat angles P-C4'-P energy: -49.386 tors. eta vs tors. theta energy: -73.612 Dist. restrs. and SS energy: 0.000 (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: 391 Temperature: 0.964286 Total energy: -1038.939030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.939030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.939030 (E_RNA) where: Base-Base interactions energy: -740.781 where: short stacking energy: -305.335 Base-Backbone interact. energy: 4.380 local terms energy: -302.537329 where: bonds (distance) C4'-P energy: -57.973 bonds (distance) P-C4' energy: -56.088 flat angles C4'-P-C4' energy: -56.050 flat angles P-C4'-P energy: -45.004 tors. eta vs tors. theta energy: -87.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.028571 Total energy: -886.267160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.267160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.267160 (E_RNA) where: Base-Base interactions energy: -610.042 where: short stacking energy: -263.431 Base-Backbone interact. energy: -0.392 local terms energy: -275.833556 where: bonds (distance) C4'-P energy: -53.214 bonds (distance) P-C4' energy: -54.960 flat angles C4'-P-C4' energy: -64.532 flat angles P-C4'-P energy: -39.669 tors. eta vs tors. theta energy: -63.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.092857 Total energy: -776.030264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.030264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.030264 (E_RNA) where: Base-Base interactions energy: -517.078 where: short stacking energy: -229.836 Base-Backbone interact. energy: -0.782 local terms energy: -258.170509 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -58.374 flat angles C4'-P-C4' energy: -55.954 flat angles P-C4'-P energy: -41.281 tors. eta vs tors. theta energy: -55.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.157143 Total energy: -654.515975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.515975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.515975 (E_RNA) where: Base-Base interactions energy: -430.137 where: short stacking energy: -201.692 Base-Backbone interact. energy: -0.869 local terms energy: -223.510439 where: bonds (distance) C4'-P energy: -48.880 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -41.412 tors. eta vs tors. theta energy: -43.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.221429 Total energy: -602.763931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.763931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.763931 (E_RNA) where: Base-Base interactions energy: -391.723 where: short stacking energy: -165.268 Base-Backbone interact. energy: -1.331 local terms energy: -209.709388 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -55.085 flat angles C4'-P-C4' energy: -61.740 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -20.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.285714 Total energy: -483.280342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.280342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.280342 (E_RNA) where: Base-Base interactions energy: -283.026 where: short stacking energy: -128.902 Base-Backbone interact. energy: 0.855 local terms energy: -201.109659 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -54.202 flat angles P-C4'-P energy: -39.171 tors. eta vs tors. theta energy: -26.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -249.676503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.676503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.676503 (E_RNA) where: Base-Base interactions energy: -89.986 where: short stacking energy: -70.738 Base-Backbone interact. energy: 0.452 local terms energy: -160.142280 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -42.825 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: 10.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1054.967468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.967468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.967468 (E_RNA) where: Base-Base interactions energy: -768.124 where: short stacking energy: -316.903 Base-Backbone interact. energy: -1.834 local terms energy: -285.009468 where: bonds (distance) C4'-P energy: -57.573 bonds (distance) P-C4' energy: -51.323 flat angles C4'-P-C4' energy: -55.291 flat angles P-C4'-P energy: -42.913 tors. eta vs tors. theta energy: -77.910 Dist. restrs. and SS energy: 0.000 (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: 392 Temperature: 0.964286 Total energy: -1063.655439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.655439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.655439 (E_RNA) where: Base-Base interactions energy: -762.295 where: short stacking energy: -319.406 Base-Backbone interact. energy: 1.542 local terms energy: -302.901591 where: bonds (distance) C4'-P energy: -46.334 bonds (distance) P-C4' energy: -66.313 flat angles C4'-P-C4' energy: -64.429 flat angles P-C4'-P energy: -40.418 tors. eta vs tors. theta energy: -85.407 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: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.028571 Total energy: -889.220535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.220535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.220535 (E_RNA) where: Base-Base interactions energy: -630.176 where: short stacking energy: -252.657 Base-Backbone interact. energy: -0.199 local terms energy: -258.845354 where: bonds (distance) C4'-P energy: -50.574 bonds (distance) P-C4' energy: -50.477 flat angles C4'-P-C4' energy: -52.226 flat angles P-C4'-P energy: -48.586 tors. eta vs tors. theta energy: -56.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.092857 Total energy: -796.090893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.090893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.090893 (E_RNA) where: Base-Base interactions energy: -534.901 where: short stacking energy: -228.977 Base-Backbone interact. energy: -0.528 local terms energy: -260.661370 where: bonds (distance) C4'-P energy: -56.802 bonds (distance) P-C4' energy: -56.091 flat angles C4'-P-C4' energy: -51.399 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -61.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.157143 Total energy: -663.510998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.510998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.510998 (E_RNA) where: Base-Base interactions energy: -450.607 where: short stacking energy: -214.165 Base-Backbone interact. energy: -0.126 local terms energy: -212.778649 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -56.081 flat angles C4'-P-C4' energy: -50.567 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.221429 Total energy: -591.277184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.277184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.277184 (E_RNA) where: Base-Base interactions energy: -394.052 where: short stacking energy: -156.331 Base-Backbone interact. energy: -0.423 local terms energy: -196.802723 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -50.529 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -22.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.285714 Total energy: -510.807627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.807627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.807627 (E_RNA) where: Base-Base interactions energy: -306.678 where: short stacking energy: -156.428 Base-Backbone interact. energy: -0.061 local terms energy: -204.068298 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -54.272 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -40.666 tors. eta vs tors. theta energy: -25.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -247.583376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.583376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.583376 (E_RNA) where: Base-Base interactions energy: -88.986 where: short stacking energy: -67.271 Base-Backbone interact. energy: -2.149 local terms energy: -156.448745 where: bonds (distance) C4'-P energy: -51.702 bonds (distance) P-C4' energy: -50.398 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: 10.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1062.335441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.335441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.335441 (E_RNA) where: Base-Base interactions energy: -767.235 where: short stacking energy: -312.520 Base-Backbone interact. energy: -2.405 local terms energy: -292.695692 where: bonds (distance) C4'-P energy: -57.737 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -64.054 flat angles P-C4'-P energy: -48.115 tors. eta vs tors. theta energy: -79.267 Dist. restrs. and SS energy: 0.000 (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: 393 Temperature: 0.964286 Total energy: -1050.302483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.302483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.302483 (E_RNA) where: Base-Base interactions energy: -761.758 where: short stacking energy: -307.563 Base-Backbone interact. energy: -1.015 local terms energy: -287.529490 where: bonds (distance) C4'-P energy: -51.333 bonds (distance) P-C4' energy: -51.504 flat angles C4'-P-C4' energy: -60.990 flat angles P-C4'-P energy: -41.818 tors. eta vs tors. theta energy: -81.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.028571 Total energy: -880.022015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.022015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.022015 (E_RNA) where: Base-Base interactions energy: -611.042 where: short stacking energy: -257.388 Base-Backbone interact. energy: -1.106 local terms energy: -267.873247 where: bonds (distance) C4'-P energy: -56.447 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -62.182 flat angles P-C4'-P energy: -38.096 tors. eta vs tors. theta energy: -62.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.092857 Total energy: -808.503856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.503856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.503856 (E_RNA) where: Base-Base interactions energy: -550.296 where: short stacking energy: -243.061 Base-Backbone interact. energy: -1.318 local terms energy: -256.889855 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -61.133 flat angles C4'-P-C4' energy: -64.972 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -58.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.157143 Total energy: -678.003593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.003593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.003593 (E_RNA) where: Base-Base interactions energy: -456.912 where: short stacking energy: -211.193 Base-Backbone interact. energy: -0.544 local terms energy: -220.547122 where: bonds (distance) C4'-P energy: -55.192 bonds (distance) P-C4' energy: -47.504 flat angles C4'-P-C4' energy: -47.775 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.221429 Total energy: -586.502072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.502072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.502072 (E_RNA) where: Base-Base interactions energy: -388.970 where: short stacking energy: -159.451 Base-Backbone interact. energy: -0.020 local terms energy: -197.511935 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -55.248 flat angles C4'-P-C4' energy: -52.314 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -21.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.285714 Total energy: -470.570323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.570323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.570323 (E_RNA) where: Base-Base interactions energy: -280.076 where: short stacking energy: -140.825 Base-Backbone interact. energy: 0.104 local terms energy: -190.598762 where: bonds (distance) C4'-P energy: -55.382 bonds (distance) P-C4' energy: -55.410 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -18.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -257.572272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.572272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.572272 (E_RNA) where: Base-Base interactions energy: -105.610 where: short stacking energy: -85.479 Base-Backbone interact. energy: 0.011 local terms energy: -151.973966 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -52.421 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -2.697 Dist. restrs. and SS energy: 0.000 (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: 394 Temperature: 0.900000 Total energy: -1098.414961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.414961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.414961 (E_RNA) where: Base-Base interactions energy: -785.684 where: short stacking energy: -308.448 Base-Backbone interact. energy: -2.748 local terms energy: -309.982314 where: bonds (distance) C4'-P energy: -49.958 bonds (distance) P-C4' energy: -61.281 flat angles C4'-P-C4' energy: -70.309 flat angles P-C4'-P energy: -51.258 tors. eta vs tors. theta energy: -77.177 Dist. restrs. and SS energy: 0.000 (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: 394 Temperature: 0.964286 Total energy: -1054.283028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.283028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.283028 (E_RNA) where: Base-Base interactions energy: -742.934 where: short stacking energy: -313.857 Base-Backbone interact. energy: 0.099 local terms energy: -311.447844 where: bonds (distance) C4'-P energy: -52.527 bonds (distance) P-C4' energy: -55.334 flat angles C4'-P-C4' energy: -70.368 flat angles P-C4'-P energy: -46.129 tors. eta vs tors. theta energy: -87.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.028571 Total energy: -892.065686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.065686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.065686 (E_RNA) where: Base-Base interactions energy: -632.140 where: short stacking energy: -256.615 Base-Backbone interact. energy: 1.799 local terms energy: -261.725030 where: bonds (distance) C4'-P energy: -58.510 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -58.413 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -63.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.092857 Total energy: -805.366208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.366208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.366208 (E_RNA) where: Base-Base interactions energy: -556.356 where: short stacking energy: -239.667 Base-Backbone interact. energy: -0.404 local terms energy: -248.606312 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -61.230 flat angles C4'-P-C4' energy: -50.467 flat angles P-C4'-P energy: -37.644 tors. eta vs tors. theta energy: -61.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.157143 Total energy: -667.142897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.142897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.142897 (E_RNA) where: Base-Base interactions energy: -459.067 where: short stacking energy: -208.221 Base-Backbone interact. energy: -0.619 local terms energy: -207.457064 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -54.884 flat angles C4'-P-C4' energy: -51.896 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -52.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.221429 Total energy: -593.558560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.558560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.558560 (E_RNA) where: Base-Base interactions energy: -383.979 where: short stacking energy: -158.678 Base-Backbone interact. energy: 5.221 local terms energy: -214.800606 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -61.102 flat angles C4'-P-C4' energy: -55.861 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.285714 Total energy: -476.493478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.493478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.493478 (E_RNA) where: Base-Base interactions energy: -297.028 where: short stacking energy: -140.560 Base-Backbone interact. energy: 0.599 local terms energy: -180.065059 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -48.980 flat angles C4'-P-C4' energy: -46.658 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -8.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -232.334711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.334711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.334711 (E_RNA) where: Base-Base interactions energy: -96.936 where: short stacking energy: -72.529 Base-Backbone interact. energy: -1.573 local terms energy: -133.824940 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -52.638 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: 11.549 Dist. restrs. and SS energy: 0.000 (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: 395 Temperature: 0.900000 Total energy: -1081.714876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.714876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.714876 (E_RNA) where: Base-Base interactions energy: -771.044 where: short stacking energy: -301.115 Base-Backbone interact. energy: -2.313 local terms energy: -308.357692 where: bonds (distance) C4'-P energy: -54.777 bonds (distance) P-C4' energy: -65.021 flat angles C4'-P-C4' energy: -64.400 flat angles P-C4'-P energy: -43.341 tors. eta vs tors. theta energy: -80.819 Dist. restrs. and SS energy: 0.000 (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: 395 Temperature: 0.964286 Total energy: -1063.095380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.095380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.095380 (E_RNA) where: Base-Base interactions energy: -747.273 where: short stacking energy: -307.945 Base-Backbone interact. energy: -2.145 local terms energy: -313.676732 where: bonds (distance) C4'-P energy: -58.174 bonds (distance) P-C4' energy: -63.255 flat angles C4'-P-C4' energy: -60.859 flat angles P-C4'-P energy: -43.931 tors. eta vs tors. theta energy: -87.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.028571 Total energy: -892.286559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.286559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.286559 (E_RNA) where: Base-Base interactions energy: -613.604 where: short stacking energy: -259.400 Base-Backbone interact. energy: -3.475 local terms energy: -275.208135 where: bonds (distance) C4'-P energy: -54.042 bonds (distance) P-C4' energy: -53.312 flat angles C4'-P-C4' energy: -63.792 flat angles P-C4'-P energy: -47.167 tors. eta vs tors. theta energy: -56.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.092857 Total energy: -777.406418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.406418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.406418 (E_RNA) where: Base-Base interactions energy: -542.581 where: short stacking energy: -226.861 Base-Backbone interact. energy: -0.313 local terms energy: -234.512039 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -54.589 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -55.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.157143 Total energy: -661.846953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.846953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.846953 (E_RNA) where: Base-Base interactions energy: -432.140 where: short stacking energy: -199.087 Base-Backbone interact. energy: -0.514 local terms energy: -229.193269 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -53.779 flat angles C4'-P-C4' energy: -58.266 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -43.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.221429 Total energy: -525.855838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.855838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.855838 (E_RNA) where: Base-Base interactions energy: -336.799 where: short stacking energy: -139.494 Base-Backbone interact. energy: -1.270 local terms energy: -187.786494 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -55.231 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -15.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.285714 Total energy: -458.778603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.778603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.778603 (E_RNA) where: Base-Base interactions energy: -303.797 where: short stacking energy: -154.162 Base-Backbone interact. energy: 1.789 local terms energy: -156.770266 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -14.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -249.880514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.880514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.880514 (E_RNA) where: Base-Base interactions energy: -93.710 where: short stacking energy: -83.314 Base-Backbone interact. energy: -0.834 local terms energy: -155.336016 where: bonds (distance) C4'-P energy: -46.611 bonds (distance) P-C4' energy: -53.395 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -1.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1071.329745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.329745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.329745 (E_RNA) where: Base-Base interactions energy: -758.722 where: short stacking energy: -307.481 Base-Backbone interact. energy: -0.271 local terms energy: -312.336702 where: bonds (distance) C4'-P energy: -61.140 bonds (distance) P-C4' energy: -55.356 flat angles C4'-P-C4' energy: -63.684 flat angles P-C4'-P energy: -44.171 tors. eta vs tors. theta energy: -87.985 Dist. restrs. and SS energy: 0.000 (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: 396 Temperature: 0.964286 Total energy: -1053.662310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.662310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.662310 (E_RNA) where: Base-Base interactions energy: -759.214 where: short stacking energy: -299.093 Base-Backbone interact. energy: -1.961 local terms energy: -292.487709 where: bonds (distance) C4'-P energy: -57.370 bonds (distance) P-C4' energy: -56.989 flat angles C4'-P-C4' energy: -59.869 flat angles P-C4'-P energy: -44.870 tors. eta vs tors. theta energy: -73.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.028571 Total energy: -888.781498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.781498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.781498 (E_RNA) where: Base-Base interactions energy: -619.885 where: short stacking energy: -254.092 Base-Backbone interact. energy: -2.213 local terms energy: -266.683812 where: bonds (distance) C4'-P energy: -52.644 bonds (distance) P-C4' energy: -55.599 flat angles C4'-P-C4' energy: -59.055 flat angles P-C4'-P energy: -41.179 tors. eta vs tors. theta energy: -58.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.092857 Total energy: -765.396647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.396647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.396647 (E_RNA) where: Base-Base interactions energy: -517.266 where: short stacking energy: -225.460 Base-Backbone interact. energy: 0.831 local terms energy: -248.961357 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -62.644 flat angles C4'-P-C4' energy: -53.920 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.157143 Total energy: -675.059437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.059437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.059437 (E_RNA) where: Base-Base interactions energy: -460.038 where: short stacking energy: -219.839 Base-Backbone interact. energy: 0.514 local terms energy: -215.535712 where: bonds (distance) C4'-P energy: -46.604 bonds (distance) P-C4' energy: -50.459 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.221429 Total energy: -515.227879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.227879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.227879 (E_RNA) where: Base-Base interactions energy: -317.918 where: short stacking energy: -113.139 Base-Backbone interact. energy: 0.114 local terms energy: -197.423941 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -53.546 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -18.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.285714 Total energy: -488.310601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.310601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.310601 (E_RNA) where: Base-Base interactions energy: -312.180 where: short stacking energy: -165.989 Base-Backbone interact. energy: -0.632 local terms energy: -175.498335 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -47.806 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -21.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -247.146704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.146704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.146704 (E_RNA) where: Base-Base interactions energy: -84.176 where: short stacking energy: -69.241 Base-Backbone interact. energy: 1.541 local terms energy: -164.512344 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -44.138 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: 0.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1082.782045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.782045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.782045 (E_RNA) where: Base-Base interactions energy: -762.016 where: short stacking energy: -309.124 Base-Backbone interact. energy: -1.087 local terms energy: -319.678505 where: bonds (distance) C4'-P energy: -60.971 bonds (distance) P-C4' energy: -59.770 flat angles C4'-P-C4' energy: -68.084 flat angles P-C4'-P energy: -47.876 tors. eta vs tors. theta energy: -82.977 Dist. restrs. and SS energy: 0.000 (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: 397 Temperature: 0.964286 Total energy: -1048.329377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.329377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.329377 (E_RNA) where: Base-Base interactions energy: -764.023 where: short stacking energy: -301.759 Base-Backbone interact. energy: -1.400 local terms energy: -282.907037 where: bonds (distance) C4'-P energy: -51.636 bonds (distance) P-C4' energy: -55.224 flat angles C4'-P-C4' energy: -60.261 flat angles P-C4'-P energy: -39.245 tors. eta vs tors. theta energy: -76.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.028571 Total energy: -893.322478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.322478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.322478 (E_RNA) where: Base-Base interactions energy: -631.883 where: short stacking energy: -270.879 Base-Backbone interact. energy: -0.369 local terms energy: -261.071131 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -55.585 flat angles P-C4'-P energy: -48.875 tors. eta vs tors. theta energy: -64.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.092857 Total energy: -808.106208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.106208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.106208 (E_RNA) where: Base-Base interactions energy: -558.619 where: short stacking energy: -242.933 Base-Backbone interact. energy: -0.126 local terms energy: -249.361455 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -58.073 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -62.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.157143 Total energy: -671.759003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.759003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.759003 (E_RNA) where: Base-Base interactions energy: -457.354 where: short stacking energy: -230.821 Base-Backbone interact. energy: 0.241 local terms energy: -214.645976 where: bonds (distance) C4'-P energy: -49.069 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.221429 Total energy: -506.399316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.399316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.399316 (E_RNA) where: Base-Base interactions energy: -303.582 where: short stacking energy: -133.595 Base-Backbone interact. energy: 2.605 local terms energy: -205.422154 where: bonds (distance) C4'-P energy: -50.732 bonds (distance) P-C4' energy: -57.441 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -42.283 tors. eta vs tors. theta energy: -17.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.285714 Total energy: -469.833523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.833523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.833523 (E_RNA) where: Base-Base interactions energy: -279.445 where: short stacking energy: -145.903 Base-Backbone interact. energy: 0.503 local terms energy: -190.891630 where: bonds (distance) C4'-P energy: -56.943 bonds (distance) P-C4' energy: -53.100 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -20.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -224.796884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.796884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.796884 (E_RNA) where: Base-Base interactions energy: -83.934 where: short stacking energy: -56.338 Base-Backbone interact. energy: -1.016 local terms energy: -139.846689 where: bonds (distance) C4'-P energy: -48.337 bonds (distance) P-C4' energy: -55.735 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: 14.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1080.463918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.463918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.463918 (E_RNA) where: Base-Base interactions energy: -776.395 where: short stacking energy: -326.602 Base-Backbone interact. energy: -1.487 local terms energy: -302.582079 where: bonds (distance) C4'-P energy: -52.816 bonds (distance) P-C4' energy: -61.984 flat angles C4'-P-C4' energy: -71.013 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -83.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.964286 Total energy: -1039.958059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.958059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.958059 (E_RNA) where: Base-Base interactions energy: -747.906 where: short stacking energy: -295.586 Base-Backbone interact. energy: -2.467 local terms energy: -289.585070 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -58.847 flat angles C4'-P-C4' energy: -63.378 flat angles P-C4'-P energy: -44.629 tors. eta vs tors. theta energy: -72.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.028571 Total energy: -880.928525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.928525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.928525 (E_RNA) where: Base-Base interactions energy: -621.694 where: short stacking energy: -251.515 Base-Backbone interact. energy: -0.934 local terms energy: -258.300543 where: bonds (distance) C4'-P energy: -47.515 bonds (distance) P-C4' energy: -49.097 flat angles C4'-P-C4' energy: -66.462 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -56.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.092857 Total energy: -818.089022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.089022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.089022 (E_RNA) where: Base-Base interactions energy: -564.739 where: short stacking energy: -246.198 Base-Backbone interact. energy: -0.550 local terms energy: -252.800528 where: bonds (distance) C4'-P energy: -50.752 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -58.525 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -64.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.157143 Total energy: -646.109957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.109957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.109957 (E_RNA) where: Base-Base interactions energy: -425.240 where: short stacking energy: -188.790 Base-Backbone interact. energy: 1.596 local terms energy: -222.466705 where: bonds (distance) C4'-P energy: -49.921 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -53.537 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.221429 Total energy: -528.107539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.107539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.107539 (E_RNA) where: Base-Base interactions energy: -334.304 where: short stacking energy: -164.837 Base-Backbone interact. energy: -0.413 local terms energy: -193.390303 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -46.593 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -33.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.285714 Total energy: -450.337965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.337965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.337965 (E_RNA) where: Base-Base interactions energy: -277.104 where: short stacking energy: -134.784 Base-Backbone interact. energy: -1.248 local terms energy: -171.986664 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -12.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -203.457032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.457032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.457032 (E_RNA) where: Base-Base interactions energy: -65.384 where: short stacking energy: -54.753 Base-Backbone interact. energy: -0.008 local terms energy: -138.065263 where: bonds (distance) C4'-P energy: -54.511 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: 17.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1095.125252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.125252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.125252 (E_RNA) where: Base-Base interactions energy: -781.246 where: short stacking energy: -329.134 Base-Backbone interact. energy: 0.335 local terms energy: -314.214349 where: bonds (distance) C4'-P energy: -57.763 bonds (distance) P-C4' energy: -55.839 flat angles C4'-P-C4' energy: -66.258 flat angles P-C4'-P energy: -48.513 tors. eta vs tors. theta energy: -85.841 Dist. restrs. and SS energy: 0.000 (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: 399 Temperature: 0.964286 Total energy: -1034.767397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.767397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.767397 (E_RNA) where: Base-Base interactions energy: -755.230 where: short stacking energy: -301.021 Base-Backbone interact. energy: 0.249 local terms energy: -279.786867 where: bonds (distance) C4'-P energy: -50.794 bonds (distance) P-C4' energy: -60.339 flat angles C4'-P-C4' energy: -57.358 flat angles P-C4'-P energy: -39.317 tors. eta vs tors. theta energy: -71.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.028571 Total energy: -876.197477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.197477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.197477 (E_RNA) where: Base-Base interactions energy: -624.723 where: short stacking energy: -253.565 Base-Backbone interact. energy: -1.687 local terms energy: -249.787349 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -56.804 flat angles P-C4'-P energy: -44.099 tors. eta vs tors. theta energy: -58.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.092857 Total energy: -821.816302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.816302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.816302 (E_RNA) where: Base-Base interactions energy: -553.388 where: short stacking energy: -233.400 Base-Backbone interact. energy: -2.789 local terms energy: -265.639146 where: bonds (distance) C4'-P energy: -49.503 bonds (distance) P-C4' energy: -52.328 flat angles C4'-P-C4' energy: -64.733 flat angles P-C4'-P energy: -42.288 tors. eta vs tors. theta energy: -56.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.157143 Total energy: -665.106248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.106248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.106248 (E_RNA) where: Base-Base interactions energy: -430.527 where: short stacking energy: -201.367 Base-Backbone interact. energy: 2.126 local terms energy: -236.705372 where: bonds (distance) C4'-P energy: -57.106 bonds (distance) P-C4' energy: -57.175 flat angles C4'-P-C4' energy: -54.244 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -33.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.221429 Total energy: -545.661530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.661530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.661530 (E_RNA) where: Base-Base interactions energy: -350.275 where: short stacking energy: -174.308 Base-Backbone interact. energy: 0.238 local terms energy: -195.623785 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -42.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.285714 Total energy: -416.358227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.358227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.358227 (E_RNA) where: Base-Base interactions energy: -243.279 where: short stacking energy: -105.422 Base-Backbone interact. energy: -1.093 local terms energy: -171.986496 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -215.606519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.606519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.606519 (E_RNA) where: Base-Base interactions energy: -65.532 where: short stacking energy: -51.603 Base-Backbone interact. energy: 0.442 local terms energy: -150.516204 where: bonds (distance) C4'-P energy: -49.604 bonds (distance) P-C4' energy: -57.273 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: 9.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1064.175692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.175692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.175692 (E_RNA) where: Base-Base interactions energy: -750.036 where: short stacking energy: -301.587 Base-Backbone interact. energy: -1.507 local terms energy: -312.632649 where: bonds (distance) C4'-P energy: -63.661 bonds (distance) P-C4' energy: -58.637 flat angles C4'-P-C4' energy: -67.833 flat angles P-C4'-P energy: -38.866 tors. eta vs tors. theta energy: -83.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.964286 Total energy: -1034.538083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.538083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.538083 (E_RNA) where: Base-Base interactions energy: -753.724 where: short stacking energy: -292.961 Base-Backbone interact. energy: -1.979 local terms energy: -278.835364 where: bonds (distance) C4'-P energy: -56.638 bonds (distance) P-C4' energy: -57.770 flat angles C4'-P-C4' energy: -57.781 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -73.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.028571 Total energy: -867.669382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.669382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.669382 (E_RNA) where: Base-Base interactions energy: -617.769 where: short stacking energy: -249.350 Base-Backbone interact. energy: -1.618 local terms energy: -248.282199 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -59.491 flat angles C4'-P-C4' energy: -56.370 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -59.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.092857 Total energy: -789.146458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.146458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.146458 (E_RNA) where: Base-Base interactions energy: -567.444 where: short stacking energy: -246.482 Base-Backbone interact. energy: 0.284 local terms energy: -221.987358 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -54.743 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.157143 Total energy: -688.838772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.838772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.838772 (E_RNA) where: Base-Base interactions energy: -459.724 where: short stacking energy: -231.567 Base-Backbone interact. energy: 4.272 local terms energy: -233.386421 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -51.868 flat angles C4'-P-C4' energy: -52.645 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -55.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.221429 Total energy: -526.449150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.449150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.449150 (E_RNA) where: Base-Base interactions energy: -323.351 where: short stacking energy: -150.962 Base-Backbone interact. energy: 1.068 local terms energy: -204.166280 where: bonds (distance) C4'-P energy: -48.372 bonds (distance) P-C4' energy: -55.422 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -37.296 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.285714 Total energy: -427.879608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.879608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.879608 (E_RNA) where: Base-Base interactions energy: -260.460 where: short stacking energy: -124.794 Base-Backbone interact. energy: 1.474 local terms energy: -168.893359 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -52.435 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -2.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -242.068141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.068141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.068141 (E_RNA) where: Base-Base interactions energy: -104.137 where: short stacking energy: -70.787 Base-Backbone interact. energy: -1.957 local terms energy: -135.974024 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: 10.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1066.274994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.274994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.274994 (E_RNA) where: Base-Base interactions energy: -767.041 where: short stacking energy: -313.428 Base-Backbone interact. energy: -0.679 local terms energy: -298.554624 where: bonds (distance) C4'-P energy: -56.337 bonds (distance) P-C4' energy: -50.358 flat angles C4'-P-C4' energy: -67.860 flat angles P-C4'-P energy: -42.701 tors. eta vs tors. theta energy: -81.298 Dist. restrs. and SS energy: 0.000 (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: 401 Temperature: 0.964286 Total energy: -1062.873893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.873893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.873893 (E_RNA) where: Base-Base interactions energy: -771.353 where: short stacking energy: -302.541 Base-Backbone interact. energy: -2.510 local terms energy: -289.010243 where: bonds (distance) C4'-P energy: -55.931 bonds (distance) P-C4' energy: -52.120 flat angles C4'-P-C4' energy: -61.722 flat angles P-C4'-P energy: -42.345 tors. eta vs tors. theta energy: -76.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.028571 Total energy: -887.601023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.601023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.601023 (E_RNA) where: Base-Base interactions energy: -633.022 where: short stacking energy: -260.649 Base-Backbone interact. energy: -0.544 local terms energy: -254.035385 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -54.558 flat angles C4'-P-C4' energy: -64.910 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.092857 Total energy: -794.092971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.092971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.092971 (E_RNA) where: Base-Base interactions energy: -548.469 where: short stacking energy: -234.977 Base-Backbone interact. energy: -0.597 local terms energy: -245.027023 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -61.903 flat angles C4'-P-C4' energy: -57.839 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.157143 Total energy: -690.942837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.942837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.942837 (E_RNA) where: Base-Base interactions energy: -451.831 where: short stacking energy: -216.206 Base-Backbone interact. energy: -0.679 local terms energy: -238.432719 where: bonds (distance) C4'-P energy: -49.867 bonds (distance) P-C4' energy: -60.549 flat angles C4'-P-C4' energy: -47.592 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -51.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.221429 Total energy: -508.563504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.563504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.563504 (E_RNA) where: Base-Base interactions energy: -309.032 where: short stacking energy: -132.080 Base-Backbone interact. energy: -1.647 local terms energy: -197.884450 where: bonds (distance) C4'-P energy: -50.488 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -52.660 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -14.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.285714 Total energy: -445.712047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.712047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.712047 (E_RNA) where: Base-Base interactions energy: -270.777 where: short stacking energy: -145.242 Base-Backbone interact. energy: 2.233 local terms energy: -177.168032 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -54.740 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -16.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -247.822475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.822475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.822475 (E_RNA) where: Base-Base interactions energy: -83.635 where: short stacking energy: -75.324 Base-Backbone interact. energy: 0.574 local terms energy: -164.762100 where: bonds (distance) C4'-P energy: -52.719 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -52.066 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: 9.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1067.997870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.997870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.997870 (E_RNA) where: Base-Base interactions energy: -765.818 where: short stacking energy: -310.243 Base-Backbone interact. energy: -0.241 local terms energy: -301.939582 where: bonds (distance) C4'-P energy: -56.224 bonds (distance) P-C4' energy: -52.244 flat angles C4'-P-C4' energy: -68.997 flat angles P-C4'-P energy: -39.487 tors. eta vs tors. theta energy: -84.989 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: 7 ===================================== Write number: 402 Temperature: 0.964286 Total energy: -1045.520034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.520034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.520034 (E_RNA) where: Base-Base interactions energy: -750.483 where: short stacking energy: -296.111 Base-Backbone interact. energy: -1.640 local terms energy: -293.397469 where: bonds (distance) C4'-P energy: -57.891 bonds (distance) P-C4' energy: -56.310 flat angles C4'-P-C4' energy: -62.235 flat angles P-C4'-P energy: -43.647 tors. eta vs tors. theta energy: -73.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.028571 Total energy: -922.947269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.947269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.947269 (E_RNA) where: Base-Base interactions energy: -660.529 where: short stacking energy: -271.966 Base-Backbone interact. energy: -1.037 local terms energy: -261.381298 where: bonds (distance) C4'-P energy: -48.551 bonds (distance) P-C4' energy: -62.384 flat angles C4'-P-C4' energy: -57.109 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -63.824 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: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.092857 Total energy: -818.160797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.160797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.160797 (E_RNA) where: Base-Base interactions energy: -573.309 where: short stacking energy: -253.111 Base-Backbone interact. energy: 3.025 local terms energy: -247.876174 where: bonds (distance) C4'-P energy: -64.842 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -66.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.157143 Total energy: -697.982763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.982763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.982763 (E_RNA) where: Base-Base interactions energy: -458.665 where: short stacking energy: -198.685 Base-Backbone interact. energy: 1.272 local terms energy: -240.589631 where: bonds (distance) C4'-P energy: -63.095 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -56.242 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -43.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.221429 Total energy: -536.153342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.153342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.153342 (E_RNA) where: Base-Base interactions energy: -349.189 where: short stacking energy: -153.826 Base-Backbone interact. energy: -1.235 local terms energy: -185.729208 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -53.890 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -15.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.285714 Total energy: -465.496987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.496987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.496987 (E_RNA) where: Base-Base interactions energy: -270.898 where: short stacking energy: -137.336 Base-Backbone interact. energy: -0.444 local terms energy: -194.155133 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -52.387 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -28.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -232.562412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.562412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.562412 (E_RNA) where: Base-Base interactions energy: -77.984 where: short stacking energy: -77.058 Base-Backbone interact. energy: -0.128 local terms energy: -154.450356 where: bonds (distance) C4'-P energy: -52.743 bonds (distance) P-C4' energy: -51.093 flat angles C4'-P-C4' energy: -39.342 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: 8.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1077.514274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.514274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.514274 (E_RNA) where: Base-Base interactions energy: -748.875 where: short stacking energy: -306.536 Base-Backbone interact. energy: -0.266 local terms energy: -328.373174 where: bonds (distance) C4'-P energy: -60.871 bonds (distance) P-C4' energy: -61.518 flat angles C4'-P-C4' energy: -70.442 flat angles P-C4'-P energy: -46.511 tors. eta vs tors. theta energy: -89.031 Dist. restrs. and SS energy: 0.000 (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: 403 Temperature: 0.964286 Total energy: -1041.770437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.770437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.770437 (E_RNA) where: Base-Base interactions energy: -749.108 where: short stacking energy: -309.303 Base-Backbone interact. energy: -2.104 local terms energy: -290.558348 where: bonds (distance) C4'-P energy: -58.178 bonds (distance) P-C4' energy: -51.563 flat angles C4'-P-C4' energy: -58.212 flat angles P-C4'-P energy: -42.955 tors. eta vs tors. theta energy: -79.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.028571 Total energy: -953.848981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.848981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.848981 (E_RNA) where: Base-Base interactions energy: -665.097 where: short stacking energy: -276.046 Base-Backbone interact. energy: -0.460 local terms energy: -288.291972 where: bonds (distance) C4'-P energy: -59.648 bonds (distance) P-C4' energy: -61.992 flat angles C4'-P-C4' energy: -61.064 flat angles P-C4'-P energy: -40.867 tors. eta vs tors. theta energy: -64.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.092857 Total energy: -823.915777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.915777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.915777 (E_RNA) where: Base-Base interactions energy: -577.575 where: short stacking energy: -237.869 Base-Backbone interact. energy: 0.551 local terms energy: -246.891822 where: bonds (distance) C4'-P energy: -50.958 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -56.976 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -59.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.157143 Total energy: -662.342952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.342952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.342952 (E_RNA) where: Base-Base interactions energy: -440.530 where: short stacking energy: -199.505 Base-Backbone interact. energy: -0.436 local terms energy: -221.376481 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -56.430 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -38.308 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.221429 Total energy: -536.797910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.797910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.797910 (E_RNA) where: Base-Base interactions energy: -347.242 where: short stacking energy: -156.372 Base-Backbone interact. energy: -0.969 local terms energy: -188.587355 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -52.645 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -16.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.285714 Total energy: -471.381077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.381077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.381077 (E_RNA) where: Base-Base interactions energy: -289.629 where: short stacking energy: -143.709 Base-Backbone interact. energy: -1.339 local terms energy: -180.412943 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -59.526 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -20.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -233.810303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.810303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.810303 (E_RNA) where: Base-Base interactions energy: -84.127 where: short stacking energy: -69.145 Base-Backbone interact. energy: -1.256 local terms energy: -148.426984 where: bonds (distance) C4'-P energy: -53.746 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: 13.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1079.470924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.470924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.470924 (E_RNA) where: Base-Base interactions energy: -764.288 where: short stacking energy: -309.133 Base-Backbone interact. energy: -0.071 local terms energy: -315.111768 where: bonds (distance) C4'-P energy: -56.066 bonds (distance) P-C4' energy: -59.194 flat angles C4'-P-C4' energy: -66.795 flat angles P-C4'-P energy: -49.279 tors. eta vs tors. theta energy: -83.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.964286 Total energy: -1021.403689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.403689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.403689 (E_RNA) where: Base-Base interactions energy: -737.673 where: short stacking energy: -297.761 Base-Backbone interact. energy: -2.570 local terms energy: -281.160456 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -53.222 flat angles C4'-P-C4' energy: -63.841 flat angles P-C4'-P energy: -43.550 tors. eta vs tors. theta energy: -79.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.028571 Total energy: -929.385703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.385703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.385703 (E_RNA) where: Base-Base interactions energy: -669.632 where: short stacking energy: -281.479 Base-Backbone interact. energy: 2.992 local terms energy: -262.745274 where: bonds (distance) C4'-P energy: -51.471 bonds (distance) P-C4' energy: -52.051 flat angles C4'-P-C4' energy: -55.183 flat angles P-C4'-P energy: -41.505 tors. eta vs tors. theta energy: -62.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.092857 Total energy: -816.825155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.825155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.825155 (E_RNA) where: Base-Base interactions energy: -574.148 where: short stacking energy: -242.077 Base-Backbone interact. energy: -1.502 local terms energy: -241.175310 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -48.510 flat angles C4'-P-C4' energy: -56.905 flat angles P-C4'-P energy: -39.279 tors. eta vs tors. theta energy: -58.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.157143 Total energy: -662.066543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.066543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.066543 (E_RNA) where: Base-Base interactions energy: -432.806 where: short stacking energy: -214.427 Base-Backbone interact. energy: -0.342 local terms energy: -228.918425 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -52.393 flat angles C4'-P-C4' energy: -56.112 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -42.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.221429 Total energy: -548.841689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.841689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.841689 (E_RNA) where: Base-Base interactions energy: -337.478 where: short stacking energy: -136.484 Base-Backbone interact. energy: -1.417 local terms energy: -209.946518 where: bonds (distance) C4'-P energy: -56.418 bonds (distance) P-C4' energy: -55.087 flat angles C4'-P-C4' energy: -48.139 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -17.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.285714 Total energy: -476.013239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.013239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.013239 (E_RNA) where: Base-Base interactions energy: -310.484 where: short stacking energy: -154.108 Base-Backbone interact. energy: 3.166 local terms energy: -168.695381 where: bonds (distance) C4'-P energy: -46.214 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -42.668 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -218.408521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.408521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.408521 (E_RNA) where: Base-Base interactions energy: -106.365 where: short stacking energy: -75.011 Base-Backbone interact. energy: 0.244 local terms energy: -112.287677 where: bonds (distance) C4'-P energy: -34.966 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -38.870 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: 15.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1076.389496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.389496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.389496 (E_RNA) where: Base-Base interactions energy: -769.028 where: short stacking energy: -319.786 Base-Backbone interact. energy: 0.382 local terms energy: -307.744165 where: bonds (distance) C4'-P energy: -53.203 bonds (distance) P-C4' energy: -54.012 flat angles C4'-P-C4' energy: -68.595 flat angles P-C4'-P energy: -46.927 tors. eta vs tors. theta energy: -85.007 Dist. restrs. and SS energy: 0.000 (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: 405 Temperature: 0.964286 Total energy: -1022.102297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.102297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.102297 (E_RNA) where: Base-Base interactions energy: -730.027 where: short stacking energy: -293.839 Base-Backbone interact. energy: -1.371 local terms energy: -290.703683 where: bonds (distance) C4'-P energy: -60.066 bonds (distance) P-C4' energy: -60.942 flat angles C4'-P-C4' energy: -55.428 flat angles P-C4'-P energy: -37.573 tors. eta vs tors. theta energy: -76.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.028571 Total energy: -926.500699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.500699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.500699 (E_RNA) where: Base-Base interactions energy: -665.713 where: short stacking energy: -257.344 Base-Backbone interact. energy: -0.647 local terms energy: -260.140654 where: bonds (distance) C4'-P energy: -51.103 bonds (distance) P-C4' energy: -59.448 flat angles C4'-P-C4' energy: -50.478 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -65.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.092857 Total energy: -837.889297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.889297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.889297 (E_RNA) where: Base-Base interactions energy: -578.735 where: short stacking energy: -251.014 Base-Backbone interact. energy: -0.473 local terms energy: -258.681457 where: bonds (distance) C4'-P energy: -50.447 bonds (distance) P-C4' energy: -50.774 flat angles C4'-P-C4' energy: -61.475 flat angles P-C4'-P energy: -40.018 tors. eta vs tors. theta energy: -55.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.157143 Total energy: -668.345686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.345686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.345686 (E_RNA) where: Base-Base interactions energy: -427.649 where: short stacking energy: -193.991 Base-Backbone interact. energy: -1.506 local terms energy: -239.190954 where: bonds (distance) C4'-P energy: -58.220 bonds (distance) P-C4' energy: -54.464 flat angles C4'-P-C4' energy: -55.871 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.221429 Total energy: -552.065258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.065258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.065258 (E_RNA) where: Base-Base interactions energy: -361.881 where: short stacking energy: -153.501 Base-Backbone interact. energy: 1.864 local terms energy: -192.047455 where: bonds (distance) C4'-P energy: -53.563 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -50.878 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -23.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.285714 Total energy: -456.136087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.136087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.136087 (E_RNA) where: Base-Base interactions energy: -271.059 where: short stacking energy: -116.108 Base-Backbone interact. energy: -1.081 local terms energy: -183.996070 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -55.702 flat angles C4'-P-C4' energy: -52.711 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -12.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -230.997843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.997843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.997843 (E_RNA) where: Base-Base interactions energy: -90.116 where: short stacking energy: -78.277 Base-Backbone interact. energy: -2.127 local terms energy: -139.112897 where: bonds (distance) C4'-P energy: -54.456 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: 11.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1071.102551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.102551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.102551 (E_RNA) where: Base-Base interactions energy: -765.639 where: short stacking energy: -316.372 Base-Backbone interact. energy: -1.124 local terms energy: -304.339221 where: bonds (distance) C4'-P energy: -59.607 bonds (distance) P-C4' energy: -59.848 flat angles C4'-P-C4' energy: -60.376 flat angles P-C4'-P energy: -40.986 tors. eta vs tors. theta energy: -83.522 Dist. restrs. and SS energy: 0.000 (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: 406 Temperature: 0.964286 Total energy: -1043.076358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.076358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.076358 (E_RNA) where: Base-Base interactions energy: -739.969 where: short stacking energy: -300.308 Base-Backbone interact. energy: -2.318 local terms energy: -300.789151 where: bonds (distance) C4'-P energy: -52.158 bonds (distance) P-C4' energy: -60.080 flat angles C4'-P-C4' energy: -67.539 flat angles P-C4'-P energy: -49.244 tors. eta vs tors. theta energy: -71.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.028571 Total energy: -927.635958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.635958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.635958 (E_RNA) where: Base-Base interactions energy: -661.337 where: short stacking energy: -281.615 Base-Backbone interact. energy: 0.915 local terms energy: -267.214480 where: bonds (distance) C4'-P energy: -49.961 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -61.262 flat angles P-C4'-P energy: -41.096 tors. eta vs tors. theta energy: -69.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.092857 Total energy: -834.975644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.975644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.975644 (E_RNA) where: Base-Base interactions energy: -578.174 where: short stacking energy: -258.129 Base-Backbone interact. energy: -1.046 local terms energy: -255.755776 where: bonds (distance) C4'-P energy: -54.121 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -61.019 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -60.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.157143 Total energy: -675.539094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.539094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.539094 (E_RNA) where: Base-Base interactions energy: -433.072 where: short stacking energy: -192.953 Base-Backbone interact. energy: -0.071 local terms energy: -242.396256 where: bonds (distance) C4'-P energy: -56.816 bonds (distance) P-C4' energy: -50.628 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -36.955 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.221429 Total energy: -524.011645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.011645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.011645 (E_RNA) where: Base-Base interactions energy: -316.629 where: short stacking energy: -142.221 Base-Backbone interact. energy: 0.040 local terms energy: -207.422820 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -60.020 flat angles C4'-P-C4' energy: -52.807 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -16.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.285714 Total energy: -476.823346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.823346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.823346 (E_RNA) where: Base-Base interactions energy: -303.823 where: short stacking energy: -149.397 Base-Backbone interact. energy: -1.391 local terms energy: -171.609162 where: bonds (distance) C4'-P energy: -47.845 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -21.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -235.140900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.140900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.140900 (E_RNA) where: Base-Base interactions energy: -78.863 where: short stacking energy: -73.358 Base-Backbone interact. energy: 1.293 local terms energy: -157.571186 where: bonds (distance) C4'-P energy: -53.883 bonds (distance) P-C4' energy: -56.094 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: 9.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1067.392806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.392806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.392806 (E_RNA) where: Base-Base interactions energy: -752.943 where: short stacking energy: -304.797 Base-Backbone interact. energy: -1.680 local terms energy: -312.769610 where: bonds (distance) C4'-P energy: -60.059 bonds (distance) P-C4' energy: -59.022 flat angles C4'-P-C4' energy: -67.303 flat angles P-C4'-P energy: -40.113 tors. eta vs tors. theta energy: -86.272 Dist. restrs. and SS energy: 0.000 (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: 407 Temperature: 0.964286 Total energy: -1053.998716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.998716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.998716 (E_RNA) where: Base-Base interactions energy: -755.089 where: short stacking energy: -308.242 Base-Backbone interact. energy: -1.958 local terms energy: -296.952644 where: bonds (distance) C4'-P energy: -58.613 bonds (distance) P-C4' energy: -55.023 flat angles C4'-P-C4' energy: -62.028 flat angles P-C4'-P energy: -45.304 tors. eta vs tors. theta energy: -75.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.028571 Total energy: -917.218193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.218193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.218193 (E_RNA) where: Base-Base interactions energy: -645.227 where: short stacking energy: -272.118 Base-Backbone interact. energy: -0.693 local terms energy: -271.297409 where: bonds (distance) C4'-P energy: -54.924 bonds (distance) P-C4' energy: -53.446 flat angles C4'-P-C4' energy: -63.246 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -67.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.092857 Total energy: -837.297666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.297666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.297666 (E_RNA) where: Base-Base interactions energy: -570.570 where: short stacking energy: -252.794 Base-Backbone interact. energy: 0.962 local terms energy: -267.689851 where: bonds (distance) C4'-P energy: -53.645 bonds (distance) P-C4' energy: -57.253 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -37.241 tors. eta vs tors. theta energy: -66.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.157143 Total energy: -645.373013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.373013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.373013 (E_RNA) where: Base-Base interactions energy: -408.344 where: short stacking energy: -197.244 Base-Backbone interact. energy: 3.396 local terms energy: -240.425099 where: bonds (distance) C4'-P energy: -49.478 bonds (distance) P-C4' energy: -54.048 flat angles C4'-P-C4' energy: -52.914 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.221429 Total energy: -528.069017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.069017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.069017 (E_RNA) where: Base-Base interactions energy: -319.451 where: short stacking energy: -173.706 Base-Backbone interact. energy: 3.644 local terms energy: -212.262044 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -52.216 flat angles C4'-P-C4' energy: -51.017 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.285714 Total energy: -477.886019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.886019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.886019 (E_RNA) where: Base-Base interactions energy: -303.332 where: short stacking energy: -133.158 Base-Backbone interact. energy: 1.403 local terms energy: -175.956211 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -53.041 flat angles C4'-P-C4' energy: -50.137 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -11.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -221.240429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.240429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.240429 (E_RNA) where: Base-Base interactions energy: -86.527 where: short stacking energy: -66.547 Base-Backbone interact. energy: -1.032 local terms energy: -133.682355 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: 9.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1074.356950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.356950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.356950 (E_RNA) where: Base-Base interactions energy: -758.956 where: short stacking energy: -320.198 Base-Backbone interact. energy: -0.805 local terms energy: -314.595180 where: bonds (distance) C4'-P energy: -53.828 bonds (distance) P-C4' energy: -66.462 flat angles C4'-P-C4' energy: -64.333 flat angles P-C4'-P energy: -43.471 tors. eta vs tors. theta energy: -86.501 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: 7 ===================================== Write number: 408 Temperature: 0.964286 Total energy: -1044.495468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.495468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.495468 (E_RNA) where: Base-Base interactions energy: -745.970 where: short stacking energy: -309.009 Base-Backbone interact. energy: -1.760 local terms energy: -296.765585 where: bonds (distance) C4'-P energy: -48.749 bonds (distance) P-C4' energy: -54.036 flat angles C4'-P-C4' energy: -67.405 flat angles P-C4'-P energy: -48.153 tors. eta vs tors. theta energy: -78.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.028571 Total energy: -927.081677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.081677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.081677 (E_RNA) where: Base-Base interactions energy: -668.354 where: short stacking energy: -265.860 Base-Backbone interact. energy: -0.484 local terms energy: -258.243467 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -56.238 flat angles C4'-P-C4' energy: -62.357 flat angles P-C4'-P energy: -37.936 tors. eta vs tors. theta energy: -57.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.092857 Total energy: -814.102660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.102660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.102660 (E_RNA) where: Base-Base interactions energy: -559.025 where: short stacking energy: -246.263 Base-Backbone interact. energy: -1.636 local terms energy: -253.441997 where: bonds (distance) C4'-P energy: -62.616 bonds (distance) P-C4' energy: -56.310 flat angles C4'-P-C4' energy: -54.131 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -55.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.157143 Total energy: -649.383747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.383747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.383747 (E_RNA) where: Base-Base interactions energy: -415.387 where: short stacking energy: -203.469 Base-Backbone interact. energy: -0.663 local terms energy: -233.333746 where: bonds (distance) C4'-P energy: -49.056 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -53.073 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.221429 Total energy: -535.632941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.632941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.632941 (E_RNA) where: Base-Base interactions energy: -337.448 where: short stacking energy: -178.209 Base-Backbone interact. energy: -1.675 local terms energy: -196.509781 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.285714 Total energy: -499.711074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.711074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.711074 (E_RNA) where: Base-Base interactions energy: -313.655 where: short stacking energy: -138.251 Base-Backbone interact. energy: 0.273 local terms energy: -186.328972 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -52.048 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -26.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -230.343720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.343720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.343720 (E_RNA) where: Base-Base interactions energy: -77.651 where: short stacking energy: -67.476 Base-Backbone interact. energy: 0.234 local terms energy: -154.264751 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -51.978 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: 7.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1074.247810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.247810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.247810 (E_RNA) where: Base-Base interactions energy: -762.325 where: short stacking energy: -320.420 Base-Backbone interact. energy: 5.078 local terms energy: -317.000572 where: bonds (distance) C4'-P energy: -58.001 bonds (distance) P-C4' energy: -63.782 flat angles C4'-P-C4' energy: -68.068 flat angles P-C4'-P energy: -44.854 tors. eta vs tors. theta energy: -82.294 Dist. restrs. and SS energy: 0.000 (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: 409 Temperature: 0.964286 Total energy: -1038.104872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.104872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.104872 (E_RNA) where: Base-Base interactions energy: -748.799 where: short stacking energy: -302.052 Base-Backbone interact. energy: -2.912 local terms energy: -286.394255 where: bonds (distance) C4'-P energy: -64.198 bonds (distance) P-C4' energy: -50.878 flat angles C4'-P-C4' energy: -59.563 flat angles P-C4'-P energy: -40.428 tors. eta vs tors. theta energy: -71.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.028571 Total energy: -921.960396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.960396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.960396 (E_RNA) where: Base-Base interactions energy: -651.207 where: short stacking energy: -270.407 Base-Backbone interact. energy: 5.075 local terms energy: -275.828340 where: bonds (distance) C4'-P energy: -52.355 bonds (distance) P-C4' energy: -53.763 flat angles C4'-P-C4' energy: -61.034 flat angles P-C4'-P energy: -42.487 tors. eta vs tors. theta energy: -66.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.092857 Total energy: -847.588114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.588114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.588114 (E_RNA) where: Base-Base interactions energy: -587.238 where: short stacking energy: -244.629 Base-Backbone interact. energy: -0.917 local terms energy: -259.433330 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -52.599 flat angles C4'-P-C4' energy: -54.330 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -67.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.157143 Total energy: -638.173946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.173946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.173946 (E_RNA) where: Base-Base interactions energy: -427.066 where: short stacking energy: -196.282 Base-Backbone interact. energy: -0.135 local terms energy: -210.972380 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -49.050 flat angles C4'-P-C4' energy: -57.680 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.221429 Total energy: -516.865641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.865641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.865641 (E_RNA) where: Base-Base interactions energy: -334.774 where: short stacking energy: -168.570 Base-Backbone interact. energy: 5.112 local terms energy: -187.203428 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -40.103 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -24.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.285714 Total energy: -499.539161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.539161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.539161 (E_RNA) where: Base-Base interactions energy: -313.045 where: short stacking energy: -150.677 Base-Backbone interact. energy: -0.634 local terms energy: -185.859579 where: bonds (distance) C4'-P energy: -52.366 bonds (distance) P-C4' energy: -52.326 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -20.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -220.718057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.718057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.718057 (E_RNA) where: Base-Base interactions energy: -86.161 where: short stacking energy: -80.272 Base-Backbone interact. energy: -3.423 local terms energy: -131.133941 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: 13.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1067.385717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.385717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.385717 (E_RNA) where: Base-Base interactions energy: -773.698 where: short stacking energy: -319.696 Base-Backbone interact. energy: -1.054 local terms energy: -292.633702 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -57.760 flat angles C4'-P-C4' energy: -60.938 flat angles P-C4'-P energy: -43.014 tors. eta vs tors. theta energy: -84.972 Dist. restrs. and SS energy: 0.000 (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: 410 Temperature: 0.964286 Total energy: -1027.768396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.768396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.768396 (E_RNA) where: Base-Base interactions energy: -740.014 where: short stacking energy: -288.871 Base-Backbone interact. energy: -1.636 local terms energy: -286.117601 where: bonds (distance) C4'-P energy: -55.012 bonds (distance) P-C4' energy: -60.277 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -41.399 tors. eta vs tors. theta energy: -73.218 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: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.028571 Total energy: -874.275342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.275342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.275342 (E_RNA) where: Base-Base interactions energy: -596.002 where: short stacking energy: -258.685 Base-Backbone interact. energy: -0.999 local terms energy: -277.275037 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -57.679 flat angles C4'-P-C4' energy: -63.536 flat angles P-C4'-P energy: -41.567 tors. eta vs tors. theta energy: -67.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.092857 Total energy: -907.132341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.132341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.132341 (E_RNA) where: Base-Base interactions energy: -656.635 where: short stacking energy: -286.456 Base-Backbone interact. energy: 2.747 local terms energy: -253.244340 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -59.714 flat angles P-C4'-P energy: -38.569 tors. eta vs tors. theta energy: -66.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.157143 Total energy: -651.816034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.816034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.816034 (E_RNA) where: Base-Base interactions energy: -420.036 where: short stacking energy: -188.435 Base-Backbone interact. energy: 2.525 local terms energy: -234.305189 where: bonds (distance) C4'-P energy: -52.626 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -56.109 flat angles P-C4'-P energy: -34.445 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.221429 Total energy: -459.487071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.487071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.487071 (E_RNA) where: Base-Base interactions energy: -272.943 where: short stacking energy: -134.242 Base-Backbone interact. energy: 0.017 local terms energy: -186.561309 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -62.805 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -10.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.285714 Total energy: -469.866465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.866465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.866465 (E_RNA) where: Base-Base interactions energy: -290.429 where: short stacking energy: -123.507 Base-Backbone interact. energy: 2.230 local terms energy: -181.667915 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -57.991 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -12.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -212.503110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.503110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.503110 (E_RNA) where: Base-Base interactions energy: -73.393 where: short stacking energy: -51.534 Base-Backbone interact. energy: -1.132 local terms energy: -137.977461 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -54.555 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: 15.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1071.621532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.621532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.621532 (E_RNA) where: Base-Base interactions energy: -774.789 where: short stacking energy: -319.943 Base-Backbone interact. energy: 1.421 local terms energy: -298.253737 where: bonds (distance) C4'-P energy: -50.506 bonds (distance) P-C4' energy: -53.429 flat angles C4'-P-C4' energy: -66.207 flat angles P-C4'-P energy: -44.678 tors. eta vs tors. theta energy: -83.434 Dist. restrs. and SS energy: 0.000 (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: 411 Temperature: 0.964286 Total energy: -1031.008887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.008887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.008887 (E_RNA) where: Base-Base interactions energy: -742.182 where: short stacking energy: -289.515 Base-Backbone interact. energy: -3.124 local terms energy: -285.702752 where: bonds (distance) C4'-P energy: -53.464 bonds (distance) P-C4' energy: -62.936 flat angles C4'-P-C4' energy: -60.899 flat angles P-C4'-P energy: -38.813 tors. eta vs tors. theta energy: -69.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.028571 Total energy: -854.205421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.205421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.205421 (E_RNA) where: Base-Base interactions energy: -570.671 where: short stacking energy: -249.182 Base-Backbone interact. energy: -0.645 local terms energy: -282.889567 where: bonds (distance) C4'-P energy: -52.449 bonds (distance) P-C4' energy: -63.370 flat angles C4'-P-C4' energy: -60.852 flat angles P-C4'-P energy: -44.822 tors. eta vs tors. theta energy: -61.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.092857 Total energy: -908.039565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.039565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.039565 (E_RNA) where: Base-Base interactions energy: -649.160 where: short stacking energy: -275.738 Base-Backbone interact. energy: -0.277 local terms energy: -258.601814 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -55.090 flat angles P-C4'-P energy: -39.709 tors. eta vs tors. theta energy: -65.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.157143 Total energy: -609.059206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.059206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.059206 (E_RNA) where: Base-Base interactions energy: -403.540 where: short stacking energy: -175.752 Base-Backbone interact. energy: 7.478 local terms energy: -212.997175 where: bonds (distance) C4'-P energy: -55.536 bonds (distance) P-C4' energy: -54.854 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -24.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.221429 Total energy: -484.429244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.429244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.429244 (E_RNA) where: Base-Base interactions energy: -299.310 where: short stacking energy: -144.272 Base-Backbone interact. energy: 0.162 local terms energy: -185.281144 where: bonds (distance) C4'-P energy: -54.597 bonds (distance) P-C4' energy: -56.562 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -11.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.285714 Total energy: -446.044447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.044447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.044447 (E_RNA) where: Base-Base interactions energy: -259.677 where: short stacking energy: -122.970 Base-Backbone interact. energy: -0.961 local terms energy: -185.406045 where: bonds (distance) C4'-P energy: -47.973 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -22.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -235.098345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.098345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.098345 (E_RNA) where: Base-Base interactions energy: -82.507 where: short stacking energy: -68.797 Base-Backbone interact. energy: 0.989 local terms energy: -153.579468 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -53.191 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: 4.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1070.779746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.779746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.779746 (E_RNA) where: Base-Base interactions energy: -770.546 where: short stacking energy: -323.628 Base-Backbone interact. energy: 2.179 local terms energy: -302.411841 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -50.854 flat angles C4'-P-C4' energy: -68.395 flat angles P-C4'-P energy: -49.094 tors. eta vs tors. theta energy: -88.060 Dist. restrs. and SS energy: 0.000 (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: 412 Temperature: 0.964286 Total energy: -1058.881882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.881882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.881882 (E_RNA) where: Base-Base interactions energy: -773.614 where: short stacking energy: -309.094 Base-Backbone interact. energy: -1.871 local terms energy: -283.397021 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -57.167 flat angles C4'-P-C4' energy: -67.179 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -74.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.028571 Total energy: -934.992735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.992735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.992735 (E_RNA) where: Base-Base interactions energy: -670.048 where: short stacking energy: -287.765 Base-Backbone interact. energy: -0.357 local terms energy: -264.587555 where: bonds (distance) C4'-P energy: -53.445 bonds (distance) P-C4' energy: -56.658 flat angles C4'-P-C4' energy: -43.263 flat angles P-C4'-P energy: -45.312 tors. eta vs tors. theta energy: -65.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.092857 Total energy: -865.188171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.188171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.188171 (E_RNA) where: Base-Base interactions energy: -601.518 where: short stacking energy: -259.583 Base-Backbone interact. energy: -0.587 local terms energy: -263.082345 where: bonds (distance) C4'-P energy: -52.532 bonds (distance) P-C4' energy: -52.920 flat angles C4'-P-C4' energy: -57.848 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -66.989 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: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.157143 Total energy: -614.607662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.607662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.607662 (E_RNA) where: Base-Base interactions energy: -397.970 where: short stacking energy: -182.012 Base-Backbone interact. energy: 2.507 local terms energy: -219.144910 where: bonds (distance) C4'-P energy: -51.955 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -53.040 flat angles P-C4'-P energy: -38.161 tors. eta vs tors. theta energy: -29.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.221429 Total energy: -510.150994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.150994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.150994 (E_RNA) where: Base-Base interactions energy: -311.142 where: short stacking energy: -150.595 Base-Backbone interact. energy: -1.147 local terms energy: -197.861934 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -54.116 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -24.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.285714 Total energy: -463.404952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.404952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.404952 (E_RNA) where: Base-Base interactions energy: -267.663 where: short stacking energy: -132.234 Base-Backbone interact. energy: 0.912 local terms energy: -196.654179 where: bonds (distance) C4'-P energy: -53.378 bonds (distance) P-C4' energy: -56.221 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -20.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -236.095085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.095085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.095085 (E_RNA) where: Base-Base interactions energy: -90.238 where: short stacking energy: -68.354 Base-Backbone interact. energy: -0.547 local terms energy: -146.274117 where: bonds (distance) C4'-P energy: -54.526 bonds (distance) P-C4' energy: -54.187 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: 7.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1072.237468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.237468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.237468 (E_RNA) where: Base-Base interactions energy: -765.304 where: short stacking energy: -318.840 Base-Backbone interact. energy: 0.170 local terms energy: -307.103479 where: bonds (distance) C4'-P energy: -63.115 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -57.988 flat angles P-C4'-P energy: -47.280 tors. eta vs tors. theta energy: -87.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.964286 Total energy: -1040.756870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.756870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.756870 (E_RNA) where: Base-Base interactions energy: -752.689 where: short stacking energy: -295.249 Base-Backbone interact. energy: -2.505 local terms energy: -285.562854 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -59.395 flat angles C4'-P-C4' energy: -60.961 flat angles P-C4'-P energy: -47.914 tors. eta vs tors. theta energy: -70.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.028571 Total energy: -951.854806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.854806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.854806 (E_RNA) where: Base-Base interactions energy: -676.633 where: short stacking energy: -287.341 Base-Backbone interact. energy: -0.658 local terms energy: -274.564060 where: bonds (distance) C4'-P energy: -48.227 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -61.692 flat angles P-C4'-P energy: -46.634 tors. eta vs tors. theta energy: -72.707 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: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.092857 Total energy: -847.510521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.510521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.510521 (E_RNA) where: Base-Base interactions energy: -589.498 where: short stacking energy: -256.942 Base-Backbone interact. energy: -0.246 local terms energy: -257.767083 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -58.693 flat angles P-C4'-P energy: -39.192 tors. eta vs tors. theta energy: -68.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.157143 Total energy: -640.592551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.592551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.592551 (E_RNA) where: Base-Base interactions energy: -419.554 where: short stacking energy: -176.991 Base-Backbone interact. energy: -0.983 local terms energy: -220.054669 where: bonds (distance) C4'-P energy: -51.944 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -50.580 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.221429 Total energy: -540.961855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.961855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.961855 (E_RNA) where: Base-Base interactions energy: -344.908 where: short stacking energy: -162.942 Base-Backbone interact. energy: -1.660 local terms energy: -194.394407 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -40.822 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -24.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.285714 Total energy: -435.414385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.414385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.414385 (E_RNA) where: Base-Base interactions energy: -250.135 where: short stacking energy: -120.760 Base-Backbone interact. energy: 0.304 local terms energy: -185.584019 where: bonds (distance) C4'-P energy: -46.616 bonds (distance) P-C4' energy: -51.988 flat angles C4'-P-C4' energy: -54.533 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -6.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -233.077575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.077575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.077575 (E_RNA) where: Base-Base interactions energy: -73.852 where: short stacking energy: -59.415 Base-Backbone interact. energy: -0.100 local terms energy: -159.125648 where: bonds (distance) C4'-P energy: -48.132 bonds (distance) P-C4' energy: -52.937 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: 1.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1074.263663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.263663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.263663 (E_RNA) where: Base-Base interactions energy: -771.101 where: short stacking energy: -314.739 Base-Backbone interact. energy: -1.893 local terms energy: -301.269079 where: bonds (distance) C4'-P energy: -54.137 bonds (distance) P-C4' energy: -53.313 flat angles C4'-P-C4' energy: -68.813 flat angles P-C4'-P energy: -44.215 tors. eta vs tors. theta energy: -80.791 Dist. restrs. and SS energy: 0.000 (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: 414 Temperature: 0.964286 Total energy: -1020.532935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.532935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.532935 (E_RNA) where: Base-Base interactions energy: -729.683 where: short stacking energy: -294.503 Base-Backbone interact. energy: -1.136 local terms energy: -289.714216 where: bonds (distance) C4'-P energy: -52.368 bonds (distance) P-C4' energy: -66.652 flat angles C4'-P-C4' energy: -59.693 flat angles P-C4'-P energy: -43.360 tors. eta vs tors. theta energy: -67.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.028571 Total energy: -924.239605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.239605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.239605 (E_RNA) where: Base-Base interactions energy: -651.161 where: short stacking energy: -260.285 Base-Backbone interact. energy: -0.780 local terms energy: -272.299100 where: bonds (distance) C4'-P energy: -54.822 bonds (distance) P-C4' energy: -56.057 flat angles C4'-P-C4' energy: -55.504 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -65.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.092857 Total energy: -840.671546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.671546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.671546 (E_RNA) where: Base-Base interactions energy: -589.556 where: short stacking energy: -259.550 Base-Backbone interact. energy: 0.883 local terms energy: -251.998589 where: bonds (distance) C4'-P energy: -46.397 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -55.832 flat angles P-C4'-P energy: -40.986 tors. eta vs tors. theta energy: -60.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.157143 Total energy: -700.650933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.650933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.650933 (E_RNA) where: Base-Base interactions energy: -435.200 where: short stacking energy: -207.162 Base-Backbone interact. energy: -0.578 local terms energy: -264.873140 where: bonds (distance) C4'-P energy: -55.280 bonds (distance) P-C4' energy: -51.356 flat angles C4'-P-C4' energy: -62.152 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -59.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.221429 Total energy: -494.609142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.609142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.609142 (E_RNA) where: Base-Base interactions energy: -293.018 where: short stacking energy: -126.833 Base-Backbone interact. energy: -2.234 local terms energy: -199.357099 where: bonds (distance) C4'-P energy: -53.915 bonds (distance) P-C4' energy: -53.357 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -44.498 tors. eta vs tors. theta energy: -12.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.285714 Total energy: -418.123513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.123513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.123513 (E_RNA) where: Base-Base interactions energy: -239.202 where: short stacking energy: -115.606 Base-Backbone interact. energy: -2.043 local terms energy: -177.925038 where: bonds (distance) C4'-P energy: -55.412 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -44.764 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -0.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -249.640320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.640320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.640320 (E_RNA) where: Base-Base interactions energy: -92.379 where: short stacking energy: -73.480 Base-Backbone interact. energy: -1.917 local terms energy: -155.660298 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: 8.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1077.161644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.161644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.161644 (E_RNA) where: Base-Base interactions energy: -756.314 where: short stacking energy: -323.843 Base-Backbone interact. energy: 0.852 local terms energy: -321.699390 where: bonds (distance) C4'-P energy: -55.369 bonds (distance) P-C4' energy: -58.943 flat angles C4'-P-C4' energy: -69.768 flat angles P-C4'-P energy: -49.949 tors. eta vs tors. theta energy: -87.670 Dist. restrs. and SS energy: 0.000 (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: 415 Temperature: 0.964286 Total energy: -1024.612107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.612107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.612107 (E_RNA) where: Base-Base interactions energy: -742.498 where: short stacking energy: -298.599 Base-Backbone interact. energy: -1.397 local terms energy: -280.717185 where: bonds (distance) C4'-P energy: -53.385 bonds (distance) P-C4' energy: -54.024 flat angles C4'-P-C4' energy: -60.260 flat angles P-C4'-P energy: -43.420 tors. eta vs tors. theta energy: -69.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.028571 Total energy: -918.542696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.542696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.542696 (E_RNA) where: Base-Base interactions energy: -647.968 where: short stacking energy: -256.548 Base-Backbone interact. energy: 1.574 local terms energy: -272.148407 where: bonds (distance) C4'-P energy: -53.806 bonds (distance) P-C4' energy: -55.618 flat angles C4'-P-C4' energy: -63.924 flat angles P-C4'-P energy: -41.612 tors. eta vs tors. theta energy: -57.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.092857 Total energy: -838.639738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.639738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.639738 (E_RNA) where: Base-Base interactions energy: -593.063 where: short stacking energy: -259.554 Base-Backbone interact. energy: -0.449 local terms energy: -245.127944 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -53.249 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -60.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.157143 Total energy: -721.354606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.354606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.354606 (E_RNA) where: Base-Base interactions energy: -463.239 where: short stacking energy: -231.177 Base-Backbone interact. energy: -0.549 local terms energy: -257.566495 where: bonds (distance) C4'-P energy: -49.727 bonds (distance) P-C4' energy: -58.602 flat angles C4'-P-C4' energy: -55.777 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -57.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.221429 Total energy: -527.831975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.831975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.831975 (E_RNA) where: Base-Base interactions energy: -316.275 where: short stacking energy: -152.558 Base-Backbone interact. energy: -0.609 local terms energy: -210.947643 where: bonds (distance) C4'-P energy: -47.518 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -59.326 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -18.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.285714 Total energy: -372.693406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.693406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.693406 (E_RNA) where: Base-Base interactions energy: -219.668 where: short stacking energy: -95.688 Base-Backbone interact. energy: 1.648 local terms energy: -155.045297 where: bonds (distance) C4'-P energy: -52.914 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -6.363 tors. eta vs tors. theta energy: -9.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -254.290965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.290965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.290965 (E_RNA) where: Base-Base interactions energy: -96.267 where: short stacking energy: -78.117 Base-Backbone interact. energy: -0.126 local terms energy: -157.898393 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: 1.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1098.803551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.803551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.803551 (E_RNA) where: Base-Base interactions energy: -787.519 where: short stacking energy: -328.072 Base-Backbone interact. energy: 0.658 local terms energy: -311.943047 where: bonds (distance) C4'-P energy: -55.357 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -70.688 flat angles P-C4'-P energy: -51.839 tors. eta vs tors. theta energy: -87.513 Dist. restrs. and SS energy: 0.000 (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: 416 Temperature: 0.964286 Total energy: -1013.469380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.469380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.469380 (E_RNA) where: Base-Base interactions energy: -737.381 where: short stacking energy: -300.304 Base-Backbone interact. energy: -0.052 local terms energy: -276.036447 where: bonds (distance) C4'-P energy: -52.631 bonds (distance) P-C4' energy: -61.077 flat angles C4'-P-C4' energy: -58.872 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -71.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.028571 Total energy: -895.630878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.630878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.630878 (E_RNA) where: Base-Base interactions energy: -645.417 where: short stacking energy: -254.748 Base-Backbone interact. energy: 0.685 local terms energy: -250.898790 where: bonds (distance) C4'-P energy: -49.830 bonds (distance) P-C4' energy: -52.253 flat angles C4'-P-C4' energy: -52.939 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -60.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.092857 Total energy: -808.602709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.602709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.602709 (E_RNA) where: Base-Base interactions energy: -577.753 where: short stacking energy: -253.535 Base-Backbone interact. energy: -0.730 local terms energy: -230.119681 where: bonds (distance) C4'-P energy: -51.094 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -53.686 flat angles P-C4'-P energy: -37.553 tors. eta vs tors. theta energy: -59.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.157143 Total energy: -698.952732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.952732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.952732 (E_RNA) where: Base-Base interactions energy: -468.106 where: short stacking energy: -208.969 Base-Backbone interact. energy: 0.275 local terms energy: -231.121828 where: bonds (distance) C4'-P energy: -45.871 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -58.800 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.221429 Total energy: -487.300328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.300328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.300328 (E_RNA) where: Base-Base interactions energy: -300.604 where: short stacking energy: -150.008 Base-Backbone interact. energy: 0.355 local terms energy: -187.051738 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -52.997 flat angles C4'-P-C4' energy: -50.097 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -15.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.285714 Total energy: -405.438589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.438589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.438589 (E_RNA) where: Base-Base interactions energy: -225.290 where: short stacking energy: -111.630 Base-Backbone interact. energy: -1.428 local terms energy: -178.723031 where: bonds (distance) C4'-P energy: -52.613 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -10.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -250.152899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.152899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.152899 (E_RNA) where: Base-Base interactions energy: -88.734 where: short stacking energy: -78.944 Base-Backbone interact. energy: -0.641 local terms energy: -160.777828 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -51.312 flat angles C4'-P-C4' energy: -54.334 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: 1.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1101.784410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.784410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.784410 (E_RNA) where: Base-Base interactions energy: -775.378 where: short stacking energy: -321.623 Base-Backbone interact. energy: -1.090 local terms energy: -325.316391 where: bonds (distance) C4'-P energy: -57.371 bonds (distance) P-C4' energy: -60.309 flat angles C4'-P-C4' energy: -71.055 flat angles P-C4'-P energy: -47.320 tors. eta vs tors. theta energy: -89.262 Dist. restrs. and SS energy: 0.000 (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: 417 Temperature: 0.964286 Total energy: -1021.308035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.308035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.308035 (E_RNA) where: Base-Base interactions energy: -739.758 where: short stacking energy: -304.808 Base-Backbone interact. energy: -2.723 local terms energy: -278.827056 where: bonds (distance) C4'-P energy: -59.326 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -58.134 flat angles P-C4'-P energy: -39.412 tors. eta vs tors. theta energy: -74.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.028571 Total energy: -917.927972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.927972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.927972 (E_RNA) where: Base-Base interactions energy: -654.204 where: short stacking energy: -273.896 Base-Backbone interact. energy: 0.367 local terms energy: -264.090458 where: bonds (distance) C4'-P energy: -61.598 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -56.079 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -64.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.092857 Total energy: -802.321335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.321335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.321335 (E_RNA) where: Base-Base interactions energy: -574.956 where: short stacking energy: -245.910 Base-Backbone interact. energy: -0.849 local terms energy: -226.516494 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -54.069 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -54.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.157143 Total energy: -700.340935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.340935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.340935 (E_RNA) where: Base-Base interactions energy: -453.933 where: short stacking energy: -212.059 Base-Backbone interact. energy: -1.776 local terms energy: -244.631516 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -53.195 flat angles P-C4'-P energy: -39.568 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.221429 Total energy: -485.164774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.164774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.164774 (E_RNA) where: Base-Base interactions energy: -290.493 where: short stacking energy: -130.309 Base-Backbone interact. energy: 0.228 local terms energy: -194.899284 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -51.758 flat angles C4'-P-C4' energy: -54.481 flat angles P-C4'-P energy: -35.386 tors. eta vs tors. theta energy: -8.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.285714 Total energy: -426.330845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.330845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.330845 (E_RNA) where: Base-Base interactions energy: -241.820 where: short stacking energy: -122.204 Base-Backbone interact. energy: -1.179 local terms energy: -183.393356 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -50.505 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -17.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -231.144594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.144594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.144594 (E_RNA) where: Base-Base interactions energy: -94.176 where: short stacking energy: -62.327 Base-Backbone interact. energy: -2.922 local terms energy: -134.047045 where: bonds (distance) C4'-P energy: -48.763 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: 1.870 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: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1085.575085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.575085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.575085 (E_RNA) where: Base-Base interactions energy: -764.838 where: short stacking energy: -325.291 Base-Backbone interact. energy: -0.489 local terms energy: -320.248658 where: bonds (distance) C4'-P energy: -59.308 bonds (distance) P-C4' energy: -64.721 flat angles C4'-P-C4' energy: -70.281 flat angles P-C4'-P energy: -40.054 tors. eta vs tors. theta energy: -85.883 Dist. restrs. and SS energy: 0.000 (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: 418 Temperature: 0.964286 Total energy: -1023.430201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.430201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.430201 (E_RNA) where: Base-Base interactions energy: -732.929 where: short stacking energy: -298.260 Base-Backbone interact. energy: -1.781 local terms energy: -288.720341 where: bonds (distance) C4'-P energy: -57.421 bonds (distance) P-C4' energy: -57.225 flat angles C4'-P-C4' energy: -56.658 flat angles P-C4'-P energy: -43.426 tors. eta vs tors. theta energy: -73.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.028571 Total energy: -903.174014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.174014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.174014 (E_RNA) where: Base-Base interactions energy: -642.073 where: short stacking energy: -266.286 Base-Backbone interact. energy: -0.220 local terms energy: -260.881082 where: bonds (distance) C4'-P energy: -50.435 bonds (distance) P-C4' energy: -65.600 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -62.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.092857 Total energy: -808.010158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.010158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.010158 (E_RNA) where: Base-Base interactions energy: -568.493 where: short stacking energy: -238.850 Base-Backbone interact. energy: -1.422 local terms energy: -238.095398 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -53.638 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -55.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.157143 Total energy: -661.954934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.954934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.954934 (E_RNA) where: Base-Base interactions energy: -440.329 where: short stacking energy: -200.184 Base-Backbone interact. energy: 1.521 local terms energy: -223.147515 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -56.848 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -43.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.221429 Total energy: -523.326272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.326272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.326272 (E_RNA) where: Base-Base interactions energy: -309.892 where: short stacking energy: -138.425 Base-Backbone interact. energy: -1.406 local terms energy: -212.028434 where: bonds (distance) C4'-P energy: -55.218 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -40.459 tors. eta vs tors. theta energy: -28.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.285714 Total energy: -413.693731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.693731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.693731 (E_RNA) where: Base-Base interactions energy: -216.583 where: short stacking energy: -114.005 Base-Backbone interact. energy: -0.921 local terms energy: -197.362975 where: bonds (distance) C4'-P energy: -53.822 bonds (distance) P-C4' energy: -55.233 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -10.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -220.689817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.689817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.689817 (E_RNA) where: Base-Base interactions energy: -79.879 where: short stacking energy: -53.975 Base-Backbone interact. energy: 0.311 local terms energy: -145.409381 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -52.020 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: 16.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.288 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1091.335786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.335786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.335786 (E_RNA) where: Base-Base interactions energy: -765.456 where: short stacking energy: -316.421 Base-Backbone interact. energy: 0.925 local terms energy: -326.804914 where: bonds (distance) C4'-P energy: -54.964 bonds (distance) P-C4' energy: -64.179 flat angles C4'-P-C4' energy: -67.858 flat angles P-C4'-P energy: -49.611 tors. eta vs tors. theta energy: -90.192 Dist. restrs. and SS energy: 0.000 (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: 419 Temperature: 0.964286 Total energy: -1036.105874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.105874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.105874 (E_RNA) where: Base-Base interactions energy: -752.566 where: short stacking energy: -304.250 Base-Backbone interact. energy: -2.393 local terms energy: -281.146189 where: bonds (distance) C4'-P energy: -51.978 bonds (distance) P-C4' energy: -53.178 flat angles C4'-P-C4' energy: -59.681 flat angles P-C4'-P energy: -41.500 tors. eta vs tors. theta energy: -74.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.028571 Total energy: -926.801371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.801371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.801371 (E_RNA) where: Base-Base interactions energy: -637.667 where: short stacking energy: -277.892 Base-Backbone interact. energy: -2.273 local terms energy: -286.860835 where: bonds (distance) C4'-P energy: -52.620 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -64.160 flat angles P-C4'-P energy: -46.125 tors. eta vs tors. theta energy: -76.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.092857 Total energy: -794.008618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.008618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.008618 (E_RNA) where: Base-Base interactions energy: -549.282 where: short stacking energy: -222.332 Base-Backbone interact. energy: -1.189 local terms energy: -243.537094 where: bonds (distance) C4'-P energy: -50.889 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -52.289 flat angles P-C4'-P energy: -37.691 tors. eta vs tors. theta energy: -53.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.157143 Total energy: -675.719577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.719577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.719577 (E_RNA) where: Base-Base interactions energy: -447.212 where: short stacking energy: -210.663 Base-Backbone interact. energy: -0.667 local terms energy: -227.840659 where: bonds (distance) C4'-P energy: -51.356 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -60.966 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.221429 Total energy: -552.313105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.313105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.313105 (E_RNA) where: Base-Base interactions energy: -354.225 where: short stacking energy: -177.552 Base-Backbone interact. energy: 2.316 local terms energy: -200.403511 where: bonds (distance) C4'-P energy: -47.369 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -54.750 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -29.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.285714 Total energy: -404.401121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.401121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.401121 (E_RNA) where: Base-Base interactions energy: -219.507 where: short stacking energy: -126.790 Base-Backbone interact. energy: 1.641 local terms energy: -186.534921 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -52.463 flat angles C4'-P-C4' energy: -47.689 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -9.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -237.402376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.402376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.402376 (E_RNA) where: Base-Base interactions energy: -101.919 where: short stacking energy: -57.327 Base-Backbone interact. energy: -2.435 local terms energy: -133.048167 where: bonds (distance) C4'-P energy: -36.808 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: 18.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1065.897021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.897021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.897021 (E_RNA) where: Base-Base interactions energy: -762.770 where: short stacking energy: -322.134 Base-Backbone interact. energy: 0.322 local terms energy: -303.448951 where: bonds (distance) C4'-P energy: -51.551 bonds (distance) P-C4' energy: -55.984 flat angles C4'-P-C4' energy: -61.198 flat angles P-C4'-P energy: -48.166 tors. eta vs tors. theta energy: -86.549 Dist. restrs. and SS energy: 0.000 (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: 420 Temperature: 0.964286 Total energy: -1048.727185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.727185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.727185 (E_RNA) where: Base-Base interactions energy: -746.467 where: short stacking energy: -292.683 Base-Backbone interact. energy: -2.071 local terms energy: -300.189123 where: bonds (distance) C4'-P energy: -58.049 bonds (distance) P-C4' energy: -59.245 flat angles C4'-P-C4' energy: -58.960 flat angles P-C4'-P energy: -44.035 tors. eta vs tors. theta energy: -79.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.028571 Total energy: -967.157703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.157703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.157703 (E_RNA) where: Base-Base interactions energy: -664.069 where: short stacking energy: -292.445 Base-Backbone interact. energy: 0.549 local terms energy: -303.637414 where: bonds (distance) C4'-P energy: -60.982 bonds (distance) P-C4' energy: -59.873 flat angles C4'-P-C4' energy: -61.673 flat angles P-C4'-P energy: -48.438 tors. eta vs tors. theta energy: -72.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.092857 Total energy: -806.827948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.827948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.827948 (E_RNA) where: Base-Base interactions energy: -525.015 where: short stacking energy: -231.134 Base-Backbone interact. energy: 0.092 local terms energy: -281.904708 where: bonds (distance) C4'-P energy: -56.449 bonds (distance) P-C4' energy: -63.100 flat angles C4'-P-C4' energy: -56.315 flat angles P-C4'-P energy: -44.724 tors. eta vs tors. theta energy: -61.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.157143 Total energy: -659.682752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.682752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.682752 (E_RNA) where: Base-Base interactions energy: -424.234 where: short stacking energy: -181.465 Base-Backbone interact. energy: -0.647 local terms energy: -234.802362 where: bonds (distance) C4'-P energy: -48.466 bonds (distance) P-C4' energy: -64.930 flat angles C4'-P-C4' energy: -52.020 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.221429 Total energy: -549.326507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.326507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.326507 (E_RNA) where: Base-Base interactions energy: -338.727 where: short stacking energy: -166.359 Base-Backbone interact. energy: -2.014 local terms energy: -208.586011 where: bonds (distance) C4'-P energy: -51.415 bonds (distance) P-C4' energy: -58.810 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -30.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.285714 Total energy: -431.070944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.070944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.070944 (E_RNA) where: Base-Base interactions energy: -259.432 where: short stacking energy: -135.161 Base-Backbone interact. energy: 1.254 local terms energy: -172.892596 where: bonds (distance) C4'-P energy: -34.174 bonds (distance) P-C4' energy: -56.985 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -14.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -308.218055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.218055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.218055 (E_RNA) where: Base-Base interactions energy: -144.488 where: short stacking energy: -70.160 Base-Backbone interact. energy: -0.092 local terms energy: -163.637549 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -46.574 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: 1.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1065.443429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.443429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.443429 (E_RNA) where: Base-Base interactions energy: -762.477 where: short stacking energy: -304.453 Base-Backbone interact. energy: -0.709 local terms energy: -302.257343 where: bonds (distance) C4'-P energy: -58.934 bonds (distance) P-C4' energy: -56.704 flat angles C4'-P-C4' energy: -61.098 flat angles P-C4'-P energy: -41.403 tors. eta vs tors. theta energy: -84.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.964286 Total energy: -1035.633820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.633820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.633820 (E_RNA) where: Base-Base interactions energy: -731.631 where: short stacking energy: -291.130 Base-Backbone interact. energy: -3.287 local terms energy: -300.715749 where: bonds (distance) C4'-P energy: -56.961 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -64.668 flat angles P-C4'-P energy: -53.439 tors. eta vs tors. theta energy: -76.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.028571 Total energy: -955.831719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.831719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.831719 (E_RNA) where: Base-Base interactions energy: -674.835 where: short stacking energy: -289.015 Base-Backbone interact. energy: -0.371 local terms energy: -280.625660 where: bonds (distance) C4'-P energy: -60.733 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -62.243 flat angles P-C4'-P energy: -43.421 tors. eta vs tors. theta energy: -71.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.092857 Total energy: -805.451960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.451960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.451960 (E_RNA) where: Base-Base interactions energy: -558.322 where: short stacking energy: -232.677 Base-Backbone interact. energy: -0.803 local terms energy: -246.326608 where: bonds (distance) C4'-P energy: -48.132 bonds (distance) P-C4' energy: -51.047 flat angles C4'-P-C4' energy: -57.116 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -53.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.157143 Total energy: -704.923036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.923036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.923036 (E_RNA) where: Base-Base interactions energy: -457.192 where: short stacking energy: -216.044 Base-Backbone interact. energy: -0.961 local terms energy: -246.770179 where: bonds (distance) C4'-P energy: -60.565 bonds (distance) P-C4' energy: -51.550 flat angles C4'-P-C4' energy: -59.705 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -51.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.221429 Total energy: -548.148347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.148347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.148347 (E_RNA) where: Base-Base interactions energy: -348.238 where: short stacking energy: -159.867 Base-Backbone interact. energy: -0.852 local terms energy: -199.057504 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -55.314 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -10.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.285714 Total energy: -390.444850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.444850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.444850 (E_RNA) where: Base-Base interactions energy: -239.513 where: short stacking energy: -114.389 Base-Backbone interact. energy: 1.707 local terms energy: -152.638897 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -56.666 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -2.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -321.215486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.215486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.215486 (E_RNA) where: Base-Base interactions energy: -166.304 where: short stacking energy: -94.520 Base-Backbone interact. energy: -0.285 local terms energy: -154.626727 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -8.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1077.910765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.910765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.910765 (E_RNA) where: Base-Base interactions energy: -765.187 where: short stacking energy: -316.114 Base-Backbone interact. energy: -0.734 local terms energy: -311.989301 where: bonds (distance) C4'-P energy: -52.853 bonds (distance) P-C4' energy: -58.909 flat angles C4'-P-C4' energy: -66.221 flat angles P-C4'-P energy: -47.764 tors. eta vs tors. theta energy: -86.242 Dist. restrs. and SS energy: 0.000 (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: 422 Temperature: 0.964286 Total energy: -1024.457012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.457012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.457012 (E_RNA) where: Base-Base interactions energy: -725.099 where: short stacking energy: -290.582 Base-Backbone interact. energy: -3.393 local terms energy: -295.964282 where: bonds (distance) C4'-P energy: -57.848 bonds (distance) P-C4' energy: -57.587 flat angles C4'-P-C4' energy: -57.515 flat angles P-C4'-P energy: -46.981 tors. eta vs tors. theta energy: -76.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.028571 Total energy: -925.757654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.757654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.757654 (E_RNA) where: Base-Base interactions energy: -662.271 where: short stacking energy: -288.265 Base-Backbone interact. energy: 1.306 local terms energy: -264.792073 where: bonds (distance) C4'-P energy: -49.384 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -49.149 flat angles P-C4'-P energy: -45.650 tors. eta vs tors. theta energy: -75.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.092857 Total energy: -809.790067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.790067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.790067 (E_RNA) where: Base-Base interactions energy: -555.321 where: short stacking energy: -244.419 Base-Backbone interact. energy: -1.231 local terms energy: -253.238035 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -61.034 flat angles C4'-P-C4' energy: -66.152 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -56.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.157143 Total energy: -666.356112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.356112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.356112 (E_RNA) where: Base-Base interactions energy: -420.381 where: short stacking energy: -205.235 Base-Backbone interact. energy: -0.513 local terms energy: -245.462844 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -63.294 flat angles C4'-P-C4' energy: -43.903 flat angles P-C4'-P energy: -37.370 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.221429 Total energy: -541.668992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.668992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.668992 (E_RNA) where: Base-Base interactions energy: -356.281 where: short stacking energy: -153.768 Base-Backbone interact. energy: -2.703 local terms energy: -182.685023 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -53.939 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -17.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.285714 Total energy: -399.281925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.281925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.281925 (E_RNA) where: Base-Base interactions energy: -244.302 where: short stacking energy: -119.041 Base-Backbone interact. energy: 1.234 local terms energy: -156.213710 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -59.119 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: 5.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -325.809791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.809791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.809791 (E_RNA) where: Base-Base interactions energy: -165.891 where: short stacking energy: -93.570 Base-Backbone interact. energy: -1.621 local terms energy: -159.394154 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -54.660 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -2.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1066.162778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.162778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.162778 (E_RNA) where: Base-Base interactions energy: -759.347 where: short stacking energy: -316.094 Base-Backbone interact. energy: 0.144 local terms energy: -306.959637 where: bonds (distance) C4'-P energy: -54.626 bonds (distance) P-C4' energy: -62.905 flat angles C4'-P-C4' energy: -58.694 flat angles P-C4'-P energy: -44.434 tors. eta vs tors. theta energy: -86.301 Dist. restrs. and SS energy: 0.000 (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: 423 Temperature: 0.964286 Total energy: -1028.138814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.138814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.138814 (E_RNA) where: Base-Base interactions energy: -739.767 where: short stacking energy: -301.243 Base-Backbone interact. energy: -1.929 local terms energy: -286.442240 where: bonds (distance) C4'-P energy: -51.684 bonds (distance) P-C4' energy: -57.524 flat angles C4'-P-C4' energy: -60.349 flat angles P-C4'-P energy: -42.420 tors. eta vs tors. theta energy: -74.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.028571 Total energy: -964.049078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.049078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.049078 (E_RNA) where: Base-Base interactions energy: -681.427 where: short stacking energy: -291.547 Base-Backbone interact. energy: 0.329 local terms energy: -282.950846 where: bonds (distance) C4'-P energy: -53.631 bonds (distance) P-C4' energy: -54.900 flat angles C4'-P-C4' energy: -60.772 flat angles P-C4'-P energy: -38.387 tors. eta vs tors. theta energy: -75.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.092857 Total energy: -791.609028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.609028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.609028 (E_RNA) where: Base-Base interactions energy: -547.680 where: short stacking energy: -234.234 Base-Backbone interact. energy: -0.577 local terms energy: -243.352538 where: bonds (distance) C4'-P energy: -51.105 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -65.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.157143 Total energy: -657.251156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.251156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.251156 (E_RNA) where: Base-Base interactions energy: -416.863 where: short stacking energy: -185.504 Base-Backbone interact. energy: 2.283 local terms energy: -242.671147 where: bonds (distance) C4'-P energy: -49.162 bonds (distance) P-C4' energy: -58.444 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -38.232 tors. eta vs tors. theta energy: -42.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.221429 Total energy: -532.068643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.068643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.068643 (E_RNA) where: Base-Base interactions energy: -330.280 where: short stacking energy: -148.256 Base-Backbone interact. energy: -1.168 local terms energy: -200.620220 where: bonds (distance) C4'-P energy: -51.298 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -22.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.285714 Total energy: -410.130842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.130842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.130842 (E_RNA) where: Base-Base interactions energy: -234.685 where: short stacking energy: -82.696 Base-Backbone interact. energy: -1.232 local terms energy: -174.213773 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -44.340 flat angles P-C4'-P energy: -35.855 tors. eta vs tors. theta energy: -1.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -316.129017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.129017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.129017 (E_RNA) where: Base-Base interactions energy: -160.564 where: short stacking energy: -89.534 Base-Backbone interact. energy: 0.276 local terms energy: -155.982493 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -6.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1046.980016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.980016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.980016 (E_RNA) where: Base-Base interactions energy: -764.550 where: short stacking energy: -306.787 Base-Backbone interact. energy: -2.702 local terms energy: -279.728179 where: bonds (distance) C4'-P energy: -47.104 bonds (distance) P-C4' energy: -50.754 flat angles C4'-P-C4' energy: -64.248 flat angles P-C4'-P energy: -45.522 tors. eta vs tors. theta energy: -72.099 Dist. restrs. and SS energy: 0.000 (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: 424 Temperature: 0.964286 Total energy: -1037.380218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.380218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.380218 (E_RNA) where: Base-Base interactions energy: -760.162 where: short stacking energy: -297.528 Base-Backbone interact. energy: 0.455 local terms energy: -277.673683 where: bonds (distance) C4'-P energy: -50.676 bonds (distance) P-C4' energy: -55.897 flat angles C4'-P-C4' energy: -54.262 flat angles P-C4'-P energy: -43.168 tors. eta vs tors. theta energy: -73.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.028571 Total energy: -954.200157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.200157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.200157 (E_RNA) where: Base-Base interactions energy: -678.085 where: short stacking energy: -295.344 Base-Backbone interact. energy: -1.360 local terms energy: -274.754717 where: bonds (distance) C4'-P energy: -56.748 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -55.229 flat angles P-C4'-P energy: -40.267 tors. eta vs tors. theta energy: -73.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.092857 Total energy: -817.743511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.743511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.743511 (E_RNA) where: Base-Base interactions energy: -569.635 where: short stacking energy: -244.188 Base-Backbone interact. energy: 1.008 local terms energy: -249.115779 where: bonds (distance) C4'-P energy: -53.084 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -58.711 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -64.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.157143 Total energy: -653.377488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.377488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.377488 (E_RNA) where: Base-Base interactions energy: -414.854 where: short stacking energy: -207.506 Base-Backbone interact. energy: -1.303 local terms energy: -237.220808 where: bonds (distance) C4'-P energy: -50.833 bonds (distance) P-C4' energy: -46.198 flat angles C4'-P-C4' energy: -58.915 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.221429 Total energy: -541.467179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.467179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.467179 (E_RNA) where: Base-Base interactions energy: -332.249 where: short stacking energy: -157.635 Base-Backbone interact. energy: -1.341 local terms energy: -207.877212 where: bonds (distance) C4'-P energy: -49.712 bonds (distance) P-C4' energy: -53.329 flat angles C4'-P-C4' energy: -46.246 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -27.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.285714 Total energy: -450.463250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.463250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.463250 (E_RNA) where: Base-Base interactions energy: -271.689 where: short stacking energy: -130.172 Base-Backbone interact. energy: 0.952 local terms energy: -179.726697 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -56.921 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -17.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -349.447195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.447195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.447195 (E_RNA) where: Base-Base interactions energy: -163.488 where: short stacking energy: -107.139 Base-Backbone interact. energy: 1.467 local terms energy: -189.932013 where: bonds (distance) C4'-P energy: -48.117 bonds (distance) P-C4' energy: -53.878 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -17.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.505 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1035.948059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.948059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.948059 (E_RNA) where: Base-Base interactions energy: -745.692 where: short stacking energy: -307.269 Base-Backbone interact. energy: -1.098 local terms energy: -289.158117 where: bonds (distance) C4'-P energy: -56.577 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -62.210 flat angles P-C4'-P energy: -50.370 tors. eta vs tors. theta energy: -71.482 Dist. restrs. and SS energy: 0.000 (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: 425 Temperature: 0.964286 Total energy: -1045.681243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.681243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.681243 (E_RNA) where: Base-Base interactions energy: -739.892 where: short stacking energy: -292.487 Base-Backbone interact. energy: -2.510 local terms energy: -303.279360 where: bonds (distance) C4'-P energy: -61.115 bonds (distance) P-C4' energy: -56.986 flat angles C4'-P-C4' energy: -67.297 flat angles P-C4'-P energy: -39.030 tors. eta vs tors. theta energy: -78.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.028571 Total energy: -966.166191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.166191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.166191 (E_RNA) where: Base-Base interactions energy: -682.916 where: short stacking energy: -293.415 Base-Backbone interact. energy: -1.354 local terms energy: -281.896808 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -63.375 flat angles C4'-P-C4' energy: -62.544 flat angles P-C4'-P energy: -42.877 tors. eta vs tors. theta energy: -73.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.092857 Total energy: -832.849976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.849976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.849976 (E_RNA) where: Base-Base interactions energy: -584.628 where: short stacking energy: -245.467 Base-Backbone interact. energy: -1.210 local terms energy: -247.011905 where: bonds (distance) C4'-P energy: -50.521 bonds (distance) P-C4' energy: -55.848 flat angles C4'-P-C4' energy: -51.326 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -55.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.157143 Total energy: -647.830430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.830430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.830430 (E_RNA) where: Base-Base interactions energy: -410.198 where: short stacking energy: -197.649 Base-Backbone interact. energy: -1.551 local terms energy: -236.081273 where: bonds (distance) C4'-P energy: -51.978 bonds (distance) P-C4' energy: -57.402 flat angles C4'-P-C4' energy: -52.700 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.221429 Total energy: -505.307448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.307448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.307448 (E_RNA) where: Base-Base interactions energy: -309.534 where: short stacking energy: -126.250 Base-Backbone interact. energy: -0.223 local terms energy: -195.550533 where: bonds (distance) C4'-P energy: -51.097 bonds (distance) P-C4' energy: -59.476 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -8.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.285714 Total energy: -419.433395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.433395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.433395 (E_RNA) where: Base-Base interactions energy: -268.801 where: short stacking energy: -119.611 Base-Backbone interact. energy: -1.519 local terms energy: -149.684372 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -56.962 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -6.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -338.847314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.847314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.847314 (E_RNA) where: Base-Base interactions energy: -175.379 where: short stacking energy: -104.713 Base-Backbone interact. energy: -2.439 local terms energy: -161.614703 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -52.535 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -3.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1065.812852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.812852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.812852 (E_RNA) where: Base-Base interactions energy: -778.618 where: short stacking energy: -314.988 Base-Backbone interact. energy: -0.296 local terms energy: -286.898349 where: bonds (distance) C4'-P energy: -56.858 bonds (distance) P-C4' energy: -57.194 flat angles C4'-P-C4' energy: -64.204 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -73.870 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: 6 ===================================== Write number: 426 Temperature: 0.964286 Total energy: -1046.387744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.387744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.387744 (E_RNA) where: Base-Base interactions energy: -757.022 where: short stacking energy: -301.863 Base-Backbone interact. energy: -2.215 local terms energy: -287.151150 where: bonds (distance) C4'-P energy: -48.912 bonds (distance) P-C4' energy: -56.932 flat angles C4'-P-C4' energy: -61.144 flat angles P-C4'-P energy: -45.008 tors. eta vs tors. theta energy: -75.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.028571 Total energy: -953.092605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.092605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.092605 (E_RNA) where: Base-Base interactions energy: -668.243 where: short stacking energy: -284.375 Base-Backbone interact. energy: 0.934 local terms energy: -285.783962 where: bonds (distance) C4'-P energy: -58.337 bonds (distance) P-C4' energy: -52.769 flat angles C4'-P-C4' energy: -60.071 flat angles P-C4'-P energy: -45.895 tors. eta vs tors. theta energy: -68.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.092857 Total energy: -805.441418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.441418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.441418 (E_RNA) where: Base-Base interactions energy: -566.006 where: short stacking energy: -237.910 Base-Backbone interact. energy: -0.004 local terms energy: -239.431358 where: bonds (distance) C4'-P energy: -47.097 bonds (distance) P-C4' energy: -50.673 flat angles C4'-P-C4' energy: -55.840 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -56.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.157143 Total energy: -615.883923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.883923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.883923 (E_RNA) where: Base-Base interactions energy: -389.305 where: short stacking energy: -180.142 Base-Backbone interact. energy: 0.030 local terms energy: -226.609071 where: bonds (distance) C4'-P energy: -49.689 bonds (distance) P-C4' energy: -51.801 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -44.764 tors. eta vs tors. theta energy: -32.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.221429 Total energy: -514.473717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.473717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.473717 (E_RNA) where: Base-Base interactions energy: -307.087 where: short stacking energy: -136.101 Base-Backbone interact. energy: 0.679 local terms energy: -208.065455 where: bonds (distance) C4'-P energy: -61.470 bonds (distance) P-C4' energy: -54.734 flat angles C4'-P-C4' energy: -56.223 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -13.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.285714 Total energy: -417.873883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.873883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.873883 (E_RNA) where: Base-Base interactions energy: -255.982 where: short stacking energy: -120.136 Base-Backbone interact. energy: 2.664 local terms energy: -164.556217 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -54.639 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -5.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -303.804498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.804498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.804498 (E_RNA) where: Base-Base interactions energy: -153.521 where: short stacking energy: -97.353 Base-Backbone interact. energy: 3.424 local terms energy: -154.597300 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -45.889 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -4.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1070.327546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.327546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.327546 (E_RNA) where: Base-Base interactions energy: -753.406 where: short stacking energy: -307.455 Base-Backbone interact. energy: -1.796 local terms energy: -315.124804 where: bonds (distance) C4'-P energy: -63.754 bonds (distance) P-C4' energy: -61.592 flat angles C4'-P-C4' energy: -64.246 flat angles P-C4'-P energy: -45.447 tors. eta vs tors. theta energy: -80.086 Dist. restrs. and SS energy: 0.000 (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: 427 Temperature: 0.964286 Total energy: -1035.554958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.554958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.554958 (E_RNA) where: Base-Base interactions energy: -751.884 where: short stacking energy: -291.914 Base-Backbone interact. energy: 1.302 local terms energy: -284.972501 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -59.009 flat angles C4'-P-C4' energy: -55.373 flat angles P-C4'-P energy: -43.579 tors. eta vs tors. theta energy: -78.452 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: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.028571 Total energy: -956.336433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.336433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.336433 (E_RNA) where: Base-Base interactions energy: -681.912 where: short stacking energy: -284.262 Base-Backbone interact. energy: -1.627 local terms energy: -272.797279 where: bonds (distance) C4'-P energy: -51.540 bonds (distance) P-C4' energy: -51.677 flat angles C4'-P-C4' energy: -58.059 flat angles P-C4'-P energy: -43.554 tors. eta vs tors. theta energy: -67.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.092857 Total energy: -790.996679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.996679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.996679 (E_RNA) where: Base-Base interactions energy: -534.761 where: short stacking energy: -219.806 Base-Backbone interact. energy: -1.930 local terms energy: -254.305566 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -61.415 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -63.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.157143 Total energy: -621.352451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.352451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.352451 (E_RNA) where: Base-Base interactions energy: -394.211 where: short stacking energy: -187.893 Base-Backbone interact. energy: 2.233 local terms energy: -229.374255 where: bonds (distance) C4'-P energy: -57.004 bonds (distance) P-C4' energy: -53.325 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.221429 Total energy: -480.838217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.838217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.838217 (E_RNA) where: Base-Base interactions energy: -291.505 where: short stacking energy: -148.958 Base-Backbone interact. energy: 1.138 local terms energy: -190.471194 where: bonds (distance) C4'-P energy: -42.339 bonds (distance) P-C4' energy: -59.614 flat angles C4'-P-C4' energy: -46.150 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -16.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.285714 Total energy: -435.995938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.995938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.995938 (E_RNA) where: Base-Base interactions energy: -264.668 where: short stacking energy: -129.821 Base-Backbone interact. energy: -1.612 local terms energy: -169.715092 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -13.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -305.864072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.864072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.864072 (E_RNA) where: Base-Base interactions energy: -153.858 where: short stacking energy: -84.032 Base-Backbone interact. energy: -0.743 local terms energy: -151.263594 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -49.494 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -0.372 Dist. restrs. and SS energy: 0.000 (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: 428 Temperature: 0.900000 Total energy: -1074.681915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.681915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.681915 (E_RNA) where: Base-Base interactions energy: -758.896 where: short stacking energy: -300.725 Base-Backbone interact. energy: -2.201 local terms energy: -313.584746 where: bonds (distance) C4'-P energy: -60.335 bonds (distance) P-C4' energy: -62.459 flat angles C4'-P-C4' energy: -62.720 flat angles P-C4'-P energy: -49.254 tors. eta vs tors. theta energy: -78.817 Dist. restrs. and SS energy: 0.000 (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: 428 Temperature: 0.964286 Total energy: -1043.833494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.833494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.833494 (E_RNA) where: Base-Base interactions energy: -751.653 where: short stacking energy: -296.101 Base-Backbone interact. energy: -1.923 local terms energy: -290.258135 where: bonds (distance) C4'-P energy: -55.577 bonds (distance) P-C4' energy: -63.949 flat angles C4'-P-C4' energy: -56.143 flat angles P-C4'-P energy: -40.380 tors. eta vs tors. theta energy: -74.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.028571 Total energy: -951.724053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.724053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.724053 (E_RNA) where: Base-Base interactions energy: -688.017 where: short stacking energy: -291.120 Base-Backbone interact. energy: -1.256 local terms energy: -262.450850 where: bonds (distance) C4'-P energy: -54.057 bonds (distance) P-C4' energy: -53.074 flat angles C4'-P-C4' energy: -56.736 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -65.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.092857 Total energy: -850.055355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.055355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.055355 (E_RNA) where: Base-Base interactions energy: -594.600 where: short stacking energy: -243.416 Base-Backbone interact. energy: 1.028 local terms energy: -256.483786 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -54.933 flat angles C4'-P-C4' energy: -62.894 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -64.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.157143 Total energy: -650.663082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.663082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.663082 (E_RNA) where: Base-Base interactions energy: -425.878 where: short stacking energy: -206.748 Base-Backbone interact. energy: 0.092 local terms energy: -224.876958 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -50.861 flat angles C4'-P-C4' energy: -38.524 flat angles P-C4'-P energy: -39.412 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.221429 Total energy: -486.509013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.509013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.509013 (E_RNA) where: Base-Base interactions energy: -285.653 where: short stacking energy: -134.242 Base-Backbone interact. energy: -1.305 local terms energy: -199.551283 where: bonds (distance) C4'-P energy: -50.743 bonds (distance) P-C4' energy: -53.667 flat angles C4'-P-C4' energy: -53.534 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -16.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.285714 Total energy: -433.636916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.636916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.636916 (E_RNA) where: Base-Base interactions energy: -233.969 where: short stacking energy: -121.644 Base-Backbone interact. energy: 0.730 local terms energy: -200.397958 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -49.008 flat angles C4'-P-C4' energy: -57.999 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -18.371 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: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -334.265714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.265714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.265714 (E_RNA) where: Base-Base interactions energy: -153.697 where: short stacking energy: -89.326 Base-Backbone interact. energy: -1.156 local terms energy: -179.412339 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -56.501 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: 5.507 Dist. restrs. and SS energy: 0.000 (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: 429 Temperature: 0.900000 Total energy: -1060.310381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.310381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.310381 (E_RNA) where: Base-Base interactions energy: -751.163 where: short stacking energy: -309.741 Base-Backbone interact. energy: -2.725 local terms energy: -306.422797 where: bonds (distance) C4'-P energy: -56.781 bonds (distance) P-C4' energy: -56.702 flat angles C4'-P-C4' energy: -67.273 flat angles P-C4'-P energy: -45.383 tors. eta vs tors. theta energy: -80.284 Dist. restrs. and SS energy: 0.000 (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: 429 Temperature: 0.964286 Total energy: -1052.135427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.135427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.135427 (E_RNA) where: Base-Base interactions energy: -759.858 where: short stacking energy: -298.330 Base-Backbone interact. energy: -1.411 local terms energy: -290.865870 where: bonds (distance) C4'-P energy: -58.022 bonds (distance) P-C4' energy: -56.660 flat angles C4'-P-C4' energy: -53.027 flat angles P-C4'-P energy: -46.536 tors. eta vs tors. theta energy: -76.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.028571 Total energy: -950.131009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.131009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.131009 (E_RNA) where: Base-Base interactions energy: -678.604 where: short stacking energy: -270.675 Base-Backbone interact. energy: 0.878 local terms energy: -272.405124 where: bonds (distance) C4'-P energy: -50.918 bonds (distance) P-C4' energy: -53.102 flat angles C4'-P-C4' energy: -57.199 flat angles P-C4'-P energy: -43.706 tors. eta vs tors. theta energy: -67.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.092857 Total energy: -841.189149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.189149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.189149 (E_RNA) where: Base-Base interactions energy: -579.548 where: short stacking energy: -249.463 Base-Backbone interact. energy: 0.906 local terms energy: -262.547126 where: bonds (distance) C4'-P energy: -49.763 bonds (distance) P-C4' energy: -53.724 flat angles C4'-P-C4' energy: -64.005 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -63.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.157143 Total energy: -676.683545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.683545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.683545 (E_RNA) where: Base-Base interactions energy: -436.115 where: short stacking energy: -220.866 Base-Backbone interact. energy: 0.370 local terms energy: -240.939375 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -52.605 flat angles C4'-P-C4' energy: -50.257 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -58.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.221429 Total energy: -472.734310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.734310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.734310 (E_RNA) where: Base-Base interactions energy: -305.511 where: short stacking energy: -149.356 Base-Backbone interact. energy: -0.569 local terms energy: -166.653423 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -51.902 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -20.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.285714 Total energy: -448.184411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.184411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.184411 (E_RNA) where: Base-Base interactions energy: -254.524 where: short stacking energy: -134.791 Base-Backbone interact. energy: -2.630 local terms energy: -191.029675 where: bonds (distance) C4'-P energy: -48.525 bonds (distance) P-C4' energy: -56.719 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -8.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -294.883425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.883425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.883425 (E_RNA) where: Base-Base interactions energy: -142.125 where: short stacking energy: -76.910 Base-Backbone interact. energy: 0.473 local terms energy: -153.231546 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -45.763 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: 7.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1058.035803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.035803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.035803 (E_RNA) where: Base-Base interactions energy: -750.293 where: short stacking energy: -296.799 Base-Backbone interact. energy: -2.743 local terms energy: -304.999402 where: bonds (distance) C4'-P energy: -60.262 bonds (distance) P-C4' energy: -62.114 flat angles C4'-P-C4' energy: -67.139 flat angles P-C4'-P energy: -44.819 tors. eta vs tors. theta energy: -70.666 Dist. restrs. and SS energy: 0.000 (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: 430 Temperature: 0.964286 Total energy: -1024.857833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.857833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.857833 (E_RNA) where: Base-Base interactions energy: -741.326 where: short stacking energy: -289.074 Base-Backbone interact. energy: -0.452 local terms energy: -283.079516 where: bonds (distance) C4'-P energy: -52.362 bonds (distance) P-C4' energy: -56.317 flat angles C4'-P-C4' energy: -61.303 flat angles P-C4'-P energy: -40.875 tors. eta vs tors. theta energy: -72.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.028571 Total energy: -938.490529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.490529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.490529 (E_RNA) where: Base-Base interactions energy: -663.528 where: short stacking energy: -272.277 Base-Backbone interact. energy: -0.852 local terms energy: -274.110707 where: bonds (distance) C4'-P energy: -47.712 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -64.770 flat angles P-C4'-P energy: -43.096 tors. eta vs tors. theta energy: -70.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.092857 Total energy: -855.894326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.894326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.894326 (E_RNA) where: Base-Base interactions energy: -591.621 where: short stacking energy: -257.728 Base-Backbone interact. energy: 1.466 local terms energy: -265.739312 where: bonds (distance) C4'-P energy: -44.729 bonds (distance) P-C4' energy: -50.459 flat angles C4'-P-C4' energy: -66.188 flat angles P-C4'-P energy: -39.349 tors. eta vs tors. theta energy: -65.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.157143 Total energy: -664.298343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.298343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.298343 (E_RNA) where: Base-Base interactions energy: -418.454 where: short stacking energy: -207.925 Base-Backbone interact. energy: 0.382 local terms energy: -246.226556 where: bonds (distance) C4'-P energy: -52.860 bonds (distance) P-C4' energy: -58.812 flat angles C4'-P-C4' energy: -55.586 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.221429 Total energy: -475.194377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.194377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.194377 (E_RNA) where: Base-Base interactions energy: -294.098 where: short stacking energy: -135.116 Base-Backbone interact. energy: 0.279 local terms energy: -181.375065 where: bonds (distance) C4'-P energy: -47.104 bonds (distance) P-C4' energy: -49.754 flat angles C4'-P-C4' energy: -51.285 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -11.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.285714 Total energy: -465.794810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.794810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.794810 (E_RNA) where: Base-Base interactions energy: -273.591 where: short stacking energy: -130.589 Base-Backbone interact. energy: -0.373 local terms energy: -191.831249 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -50.133 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -37.940 tors. eta vs tors. theta energy: -19.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -323.325216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.325216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.325216 (E_RNA) where: Base-Base interactions energy: -167.018 where: short stacking energy: -101.732 Base-Backbone interact. energy: 0.132 local terms energy: -156.439554 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -0.426 Dist. restrs. and SS energy: 0.000 (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: 431 Temperature: 0.900000 Total energy: -1081.519161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.519161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.519161 (E_RNA) where: Base-Base interactions energy: -772.613 where: short stacking energy: -305.190 Base-Backbone interact. energy: -3.370 local terms energy: -305.536255 where: bonds (distance) C4'-P energy: -55.907 bonds (distance) P-C4' energy: -57.606 flat angles C4'-P-C4' energy: -65.693 flat angles P-C4'-P energy: -49.334 tors. eta vs tors. theta energy: -76.996 Dist. restrs. and SS energy: 0.000 (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: 431 Temperature: 0.964286 Total energy: -1046.765753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.765753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.765753 (E_RNA) where: Base-Base interactions energy: -747.571 where: short stacking energy: -296.528 Base-Backbone interact. energy: 0.291 local terms energy: -299.485568 where: bonds (distance) C4'-P energy: -50.284 bonds (distance) P-C4' energy: -60.358 flat angles C4'-P-C4' energy: -64.263 flat angles P-C4'-P energy: -50.150 tors. eta vs tors. theta energy: -74.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.028571 Total energy: -948.871051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.871051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.871051 (E_RNA) where: Base-Base interactions energy: -672.040 where: short stacking energy: -284.285 Base-Backbone interact. energy: -2.948 local terms energy: -273.882889 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -57.931 flat angles C4'-P-C4' energy: -56.850 flat angles P-C4'-P energy: -39.874 tors. eta vs tors. theta energy: -73.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.092857 Total energy: -867.409613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.409613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.409613 (E_RNA) where: Base-Base interactions energy: -593.047 where: short stacking energy: -252.744 Base-Backbone interact. energy: -1.946 local terms energy: -272.416477 where: bonds (distance) C4'-P energy: -60.092 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -63.211 flat angles P-C4'-P energy: -39.252 tors. eta vs tors. theta energy: -61.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.157143 Total energy: -647.296884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.296884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.296884 (E_RNA) where: Base-Base interactions energy: -421.376 where: short stacking energy: -191.640 Base-Backbone interact. energy: -0.059 local terms energy: -225.862648 where: bonds (distance) C4'-P energy: -59.025 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -50.430 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.221429 Total energy: -502.584941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.584941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.584941 (E_RNA) where: Base-Base interactions energy: -304.730 where: short stacking energy: -149.000 Base-Backbone interact. energy: -0.194 local terms energy: -197.661298 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -53.269 flat angles C4'-P-C4' energy: -53.507 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -21.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.285714 Total energy: -456.134952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.134952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.134952 (E_RNA) where: Base-Base interactions energy: -252.072 where: short stacking energy: -137.579 Base-Backbone interact. energy: 1.748 local terms energy: -206.294355 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -61.870 flat angles C4'-P-C4' energy: -50.234 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -23.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -342.544386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.544386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.544386 (E_RNA) where: Base-Base interactions energy: -183.606 where: short stacking energy: -105.812 Base-Backbone interact. energy: 1.335 local terms energy: -160.273065 where: bonds (distance) C4'-P energy: -35.628 bonds (distance) P-C4' energy: -50.862 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -8.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1070.883153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.883153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.883153 (E_RNA) where: Base-Base interactions energy: -772.964 where: short stacking energy: -297.206 Base-Backbone interact. energy: -3.375 local terms energy: -294.543370 where: bonds (distance) C4'-P energy: -60.847 bonds (distance) P-C4' energy: -60.102 flat angles C4'-P-C4' energy: -63.118 flat angles P-C4'-P energy: -40.417 tors. eta vs tors. theta energy: -70.059 Dist. restrs. and SS energy: 0.000 (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: 432 Temperature: 0.964286 Total energy: -1042.243096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.243096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.243096 (E_RNA) where: Base-Base interactions energy: -751.430 where: short stacking energy: -297.330 Base-Backbone interact. energy: -0.890 local terms energy: -289.923854 where: bonds (distance) C4'-P energy: -57.214 bonds (distance) P-C4' energy: -47.913 flat angles C4'-P-C4' energy: -67.975 flat angles P-C4'-P energy: -38.772 tors. eta vs tors. theta energy: -78.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.028571 Total energy: -1002.288579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.288579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.288579 (E_RNA) where: Base-Base interactions energy: -713.026 where: short stacking energy: -297.158 Base-Backbone interact. energy: -0.041 local terms energy: -289.221369 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -65.405 flat angles C4'-P-C4' energy: -64.364 flat angles P-C4'-P energy: -39.575 tors. eta vs tors. theta energy: -72.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.092857 Total energy: -828.419255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.419255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.419255 (E_RNA) where: Base-Base interactions energy: -576.965 where: short stacking energy: -231.443 Base-Backbone interact. energy: -0.602 local terms energy: -250.852369 where: bonds (distance) C4'-P energy: -49.903 bonds (distance) P-C4' energy: -52.455 flat angles C4'-P-C4' energy: -58.611 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -57.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.157143 Total energy: -622.937218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.937218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.937218 (E_RNA) where: Base-Base interactions energy: -386.926 where: short stacking energy: -186.921 Base-Backbone interact. energy: -0.445 local terms energy: -235.565992 where: bonds (distance) C4'-P energy: -52.174 bonds (distance) P-C4' energy: -59.220 flat angles C4'-P-C4' energy: -49.504 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.221429 Total energy: -491.406823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.406823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.406823 (E_RNA) where: Base-Base interactions energy: -306.739 where: short stacking energy: -149.790 Base-Backbone interact. energy: -1.208 local terms energy: -183.459679 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -50.862 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -9.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.285714 Total energy: -411.190343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.190343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.190343 (E_RNA) where: Base-Base interactions energy: -233.608 where: short stacking energy: -122.704 Base-Backbone interact. energy: -2.766 local terms energy: -174.816529 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -58.193 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -7.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -325.298778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.298778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.298778 (E_RNA) where: Base-Base interactions energy: -161.276 where: short stacking energy: -86.139 Base-Backbone interact. energy: 0.671 local terms energy: -164.693516 where: bonds (distance) C4'-P energy: -53.177 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: 6.501 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: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1080.921343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.921343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.921343 (E_RNA) where: Base-Base interactions energy: -768.536 where: short stacking energy: -304.434 Base-Backbone interact. energy: -0.210 local terms energy: -312.175397 where: bonds (distance) C4'-P energy: -57.069 bonds (distance) P-C4' energy: -63.764 flat angles C4'-P-C4' energy: -69.120 flat angles P-C4'-P energy: -43.969 tors. eta vs tors. theta energy: -78.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.964286 Total energy: -1035.583780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.583780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.583780 (E_RNA) where: Base-Base interactions energy: -745.290 where: short stacking energy: -303.516 Base-Backbone interact. energy: -0.141 local terms energy: -290.152475 where: bonds (distance) C4'-P energy: -57.197 bonds (distance) P-C4' energy: -61.203 flat angles C4'-P-C4' energy: -48.952 flat angles P-C4'-P energy: -44.693 tors. eta vs tors. theta energy: -78.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 433 Temperature: 1.028571 Total energy: -977.462246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.462246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.462246 (E_RNA) where: Base-Base interactions energy: -683.170 where: short stacking energy: -292.253 Base-Backbone interact. energy: -0.826 local terms energy: -293.466368 where: bonds (distance) C4'-P energy: -51.845 bonds (distance) P-C4' energy: -54.915 flat angles C4'-P-C4' energy: -61.048 flat angles P-C4'-P energy: -47.117 tors. eta vs tors. theta energy: -78.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.092857 Total energy: -845.821274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.821274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.821274 (E_RNA) where: Base-Base interactions energy: -592.919 where: short stacking energy: -254.972 Base-Backbone interact. energy: 4.690 local terms energy: -257.592019 where: bonds (distance) C4'-P energy: -42.025 bonds (distance) P-C4' energy: -58.288 flat angles C4'-P-C4' energy: -64.188 flat angles P-C4'-P energy: -40.408 tors. eta vs tors. theta energy: -52.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.157143 Total energy: -610.572310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.572310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.572310 (E_RNA) where: Base-Base interactions energy: -385.152 where: short stacking energy: -197.054 Base-Backbone interact. energy: -0.380 local terms energy: -225.040652 where: bonds (distance) C4'-P energy: -50.533 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -45.703 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.221429 Total energy: -447.996124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.996124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.996124 (E_RNA) where: Base-Base interactions energy: -270.273 where: short stacking energy: -117.274 Base-Backbone interact. energy: 1.283 local terms energy: -179.006142 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -3.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.285714 Total energy: -396.430905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.430905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.430905 (E_RNA) where: Base-Base interactions energy: -213.196 where: short stacking energy: -108.562 Base-Backbone interact. energy: -1.823 local terms energy: -181.412279 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -38.831 tors. eta vs tors. theta energy: -12.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -317.489998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.489998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.489998 (E_RNA) where: Base-Base interactions energy: -157.501 where: short stacking energy: -88.948 Base-Backbone interact. energy: -0.939 local terms energy: -159.050484 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -51.807 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -0.566 Dist. restrs. and SS energy: 0.000 (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: 434 Temperature: 0.900000 Total energy: -1056.272734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.272734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.272734 (E_RNA) where: Base-Base interactions energy: -770.452 where: short stacking energy: -298.002 Base-Backbone interact. energy: -3.293 local terms energy: -282.527489 where: bonds (distance) C4'-P energy: -48.254 bonds (distance) P-C4' energy: -58.896 flat angles C4'-P-C4' energy: -66.614 flat angles P-C4'-P energy: -39.283 tors. eta vs tors. theta energy: -69.481 Dist. restrs. and SS energy: 0.000 (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: 434 Temperature: 0.964286 Total energy: -1039.745130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.745130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.745130 (E_RNA) where: Base-Base interactions energy: -744.118 where: short stacking energy: -299.321 Base-Backbone interact. energy: 0.040 local terms energy: -295.667152 where: bonds (distance) C4'-P energy: -51.209 bonds (distance) P-C4' energy: -51.769 flat angles C4'-P-C4' energy: -69.749 flat angles P-C4'-P energy: -44.683 tors. eta vs tors. theta energy: -78.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.028571 Total energy: -954.345344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.345344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.345344 (E_RNA) where: Base-Base interactions energy: -663.176 where: short stacking energy: -283.664 Base-Backbone interact. energy: -1.352 local terms energy: -289.816957 where: bonds (distance) C4'-P energy: -57.719 bonds (distance) P-C4' energy: -54.193 flat angles C4'-P-C4' energy: -67.791 flat angles P-C4'-P energy: -41.740 tors. eta vs tors. theta energy: -68.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.092857 Total energy: -879.486495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.486495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.486495 (E_RNA) where: Base-Base interactions energy: -599.042 where: short stacking energy: -257.618 Base-Backbone interact. energy: -1.943 local terms energy: -278.501444 where: bonds (distance) C4'-P energy: -50.627 bonds (distance) P-C4' energy: -54.166 flat angles C4'-P-C4' energy: -62.427 flat angles P-C4'-P energy: -42.767 tors. eta vs tors. theta energy: -68.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.157143 Total energy: -634.527296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.527296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.527296 (E_RNA) where: Base-Base interactions energy: -408.217 where: short stacking energy: -209.939 Base-Backbone interact. energy: -0.622 local terms energy: -225.687696 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.221429 Total energy: -482.386045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.386045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.386045 (E_RNA) where: Base-Base interactions energy: -313.117 where: short stacking energy: -128.097 Base-Backbone interact. energy: -1.208 local terms energy: -168.060258 where: bonds (distance) C4'-P energy: -55.608 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -18.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.285714 Total energy: -390.307044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.307044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.307044 (E_RNA) where: Base-Base interactions energy: -217.494 where: short stacking energy: -116.110 Base-Backbone interact. energy: -0.876 local terms energy: -171.937414 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -5.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -334.650175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.650175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.650175 (E_RNA) where: Base-Base interactions energy: -160.855 where: short stacking energy: -101.133 Base-Backbone interact. energy: -0.890 local terms energy: -172.905109 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -58.066 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -7.783 Dist. restrs. and SS energy: 0.000 (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: 435 Temperature: 0.900000 Total energy: -1068.299525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.299525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.299525 (E_RNA) where: Base-Base interactions energy: -767.281 where: short stacking energy: -305.040 Base-Backbone interact. energy: -2.345 local terms energy: -298.673126 where: bonds (distance) C4'-P energy: -61.640 bonds (distance) P-C4' energy: -60.967 flat angles C4'-P-C4' energy: -64.570 flat angles P-C4'-P energy: -37.732 tors. eta vs tors. theta energy: -73.765 Dist. restrs. and SS energy: 0.000 (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: 435 Temperature: 0.964286 Total energy: -1073.692052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.692052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.692052 (E_RNA) where: Base-Base interactions energy: -765.619 where: short stacking energy: -316.767 Base-Backbone interact. energy: -1.346 local terms energy: -306.727133 where: bonds (distance) C4'-P energy: -58.405 bonds (distance) P-C4' energy: -57.338 flat angles C4'-P-C4' energy: -65.879 flat angles P-C4'-P energy: -46.147 tors. eta vs tors. theta energy: -78.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.028571 Total energy: -942.652883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.652883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.652883 (E_RNA) where: Base-Base interactions energy: -672.480 where: short stacking energy: -290.458 Base-Backbone interact. energy: -2.362 local terms energy: -267.810970 where: bonds (distance) C4'-P energy: -52.209 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -58.338 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -73.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.092857 Total energy: -834.345692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.345692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.345692 (E_RNA) where: Base-Base interactions energy: -584.439 where: short stacking energy: -239.297 Base-Backbone interact. energy: -1.175 local terms energy: -248.731927 where: bonds (distance) C4'-P energy: -48.739 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -58.860 flat angles P-C4'-P energy: -38.889 tors. eta vs tors. theta energy: -59.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.157143 Total energy: -625.549060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.549060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.549060 (E_RNA) where: Base-Base interactions energy: -407.705 where: short stacking energy: -189.431 Base-Backbone interact. energy: 2.850 local terms energy: -220.693521 where: bonds (distance) C4'-P energy: -49.851 bonds (distance) P-C4' energy: -52.994 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.221429 Total energy: -465.744278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.744278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.744278 (E_RNA) where: Base-Base interactions energy: -293.922 where: short stacking energy: -124.104 Base-Backbone interact. energy: -2.488 local terms energy: -169.334670 where: bonds (distance) C4'-P energy: -46.063 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -53.477 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -3.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.285714 Total energy: -371.788846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.788846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.788846 (E_RNA) where: Base-Base interactions energy: -218.012 where: short stacking energy: -105.484 Base-Backbone interact. energy: -0.305 local terms energy: -153.472068 where: bonds (distance) C4'-P energy: -52.285 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -4.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -286.512971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.512971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.512971 (E_RNA) where: Base-Base interactions energy: -141.581 where: short stacking energy: -86.348 Base-Backbone interact. energy: -1.465 local terms energy: -143.466801 where: bonds (distance) C4'-P energy: -49.874 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -39.291 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: 10.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1067.883015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.883015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.883015 (E_RNA) where: Base-Base interactions energy: -780.823 where: short stacking energy: -311.467 Base-Backbone interact. energy: 2.210 local terms energy: -289.269380 where: bonds (distance) C4'-P energy: -52.499 bonds (distance) P-C4' energy: -52.663 flat angles C4'-P-C4' energy: -54.980 flat angles P-C4'-P energy: -48.991 tors. eta vs tors. theta energy: -80.137 Dist. restrs. and SS energy: 0.000 (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: 436 Temperature: 0.964286 Total energy: -1055.914644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.914644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.914644 (E_RNA) where: Base-Base interactions energy: -769.307 where: short stacking energy: -300.479 Base-Backbone interact. energy: -1.802 local terms energy: -284.805771 where: bonds (distance) C4'-P energy: -53.849 bonds (distance) P-C4' energy: -60.491 flat angles C4'-P-C4' energy: -56.089 flat angles P-C4'-P energy: -41.759 tors. eta vs tors. theta energy: -72.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.028571 Total energy: -973.445593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.445593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.445593 (E_RNA) where: Base-Base interactions energy: -678.128 where: short stacking energy: -307.431 Base-Backbone interact. energy: -0.962 local terms energy: -294.355547 where: bonds (distance) C4'-P energy: -55.426 bonds (distance) P-C4' energy: -55.994 flat angles C4'-P-C4' energy: -66.208 flat angles P-C4'-P energy: -40.000 tors. eta vs tors. theta energy: -76.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.092857 Total energy: -834.683641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.683641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.683641 (E_RNA) where: Base-Base interactions energy: -579.118 where: short stacking energy: -249.676 Base-Backbone interact. energy: -0.866 local terms energy: -254.698828 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -50.993 flat angles C4'-P-C4' energy: -59.849 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -65.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.157143 Total energy: -623.864477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.864477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.864477 (E_RNA) where: Base-Base interactions energy: -401.303 where: short stacking energy: -182.216 Base-Backbone interact. energy: -0.760 local terms energy: -221.801533 where: bonds (distance) C4'-P energy: -48.391 bonds (distance) P-C4' energy: -57.682 flat angles C4'-P-C4' energy: -52.370 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.221429 Total energy: -481.567205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.567205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.567205 (E_RNA) where: Base-Base interactions energy: -296.492 where: short stacking energy: -140.668 Base-Backbone interact. energy: -1.675 local terms energy: -183.399461 where: bonds (distance) C4'-P energy: -51.221 bonds (distance) P-C4' energy: -56.887 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -15.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.285714 Total energy: -432.390414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.390414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.390414 (E_RNA) where: Base-Base interactions energy: -235.058 where: short stacking energy: -117.462 Base-Backbone interact. energy: 0.107 local terms energy: -197.439280 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -55.405 flat angles C4'-P-C4' energy: -49.919 flat angles P-C4'-P energy: -40.183 tors. eta vs tors. theta energy: -2.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -291.262228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.262228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.262228 (E_RNA) where: Base-Base interactions energy: -139.636 where: short stacking energy: -81.175 Base-Backbone interact. energy: -1.630 local terms energy: -149.996672 where: bonds (distance) C4'-P energy: -36.239 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -46.655 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -0.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1065.539601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.539601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.539601 (E_RNA) where: Base-Base interactions energy: -761.781 where: short stacking energy: -316.445 Base-Backbone interact. energy: -1.897 local terms energy: -301.861988 where: bonds (distance) C4'-P energy: -53.974 bonds (distance) P-C4' energy: -59.517 flat angles C4'-P-C4' energy: -63.514 flat angles P-C4'-P energy: -45.997 tors. eta vs tors. theta energy: -78.860 Dist. restrs. and SS energy: 0.000 (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: 437 Temperature: 0.964286 Total energy: -1034.294003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.294003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.294003 (E_RNA) where: Base-Base interactions energy: -751.484 where: short stacking energy: -297.180 Base-Backbone interact. energy: -0.537 local terms energy: -282.272780 where: bonds (distance) C4'-P energy: -55.097 bonds (distance) P-C4' energy: -62.964 flat angles C4'-P-C4' energy: -55.374 flat angles P-C4'-P energy: -38.133 tors. eta vs tors. theta energy: -70.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.028571 Total energy: -975.128891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.128891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.128891 (E_RNA) where: Base-Base interactions energy: -680.484 where: short stacking energy: -284.403 Base-Backbone interact. energy: -1.208 local terms energy: -293.437415 where: bonds (distance) C4'-P energy: -57.960 bonds (distance) P-C4' energy: -53.851 flat angles C4'-P-C4' energy: -64.034 flat angles P-C4'-P energy: -44.495 tors. eta vs tors. theta energy: -73.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.092857 Total energy: -842.339734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.339734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.339734 (E_RNA) where: Base-Base interactions energy: -592.914 where: short stacking energy: -257.365 Base-Backbone interact. energy: -2.047 local terms energy: -247.378160 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -39.378 tors. eta vs tors. theta energy: -60.501 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: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.157143 Total energy: -600.389491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.389491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.389491 (E_RNA) where: Base-Base interactions energy: -383.154 where: short stacking energy: -173.143 Base-Backbone interact. energy: -2.404 local terms energy: -214.831850 where: bonds (distance) C4'-P energy: -52.405 bonds (distance) P-C4' energy: -55.684 flat angles C4'-P-C4' energy: -52.840 flat angles P-C4'-P energy: -34.831 tors. eta vs tors. theta energy: -19.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.221429 Total energy: -477.417808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.417808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.417808 (E_RNA) where: Base-Base interactions energy: -291.238 where: short stacking energy: -139.666 Base-Backbone interact. energy: -2.444 local terms energy: -183.734955 where: bonds (distance) C4'-P energy: -58.680 bonds (distance) P-C4' energy: -45.845 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -19.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.285714 Total energy: -420.736069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.736069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.736069 (E_RNA) where: Base-Base interactions energy: -240.082 where: short stacking energy: -128.343 Base-Backbone interact. energy: -1.471 local terms energy: -179.182836 where: bonds (distance) C4'-P energy: -52.045 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -14.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -330.563058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.563058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.563058 (E_RNA) where: Base-Base interactions energy: -160.428 where: short stacking energy: -87.192 Base-Backbone interact. energy: -1.627 local terms energy: -168.507502 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -54.985 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: 3.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1073.296789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.296789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.296789 (E_RNA) where: Base-Base interactions energy: -752.502 where: short stacking energy: -315.499 Base-Backbone interact. energy: -1.841 local terms energy: -318.953264 where: bonds (distance) C4'-P energy: -59.610 bonds (distance) P-C4' energy: -63.943 flat angles C4'-P-C4' energy: -67.542 flat angles P-C4'-P energy: -42.178 tors. eta vs tors. theta energy: -85.681 Dist. restrs. and SS energy: 0.000 (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: 438 Temperature: 0.964286 Total energy: -1045.347496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.347496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.347496 (E_RNA) where: Base-Base interactions energy: -747.187 where: short stacking energy: -290.031 Base-Backbone interact. energy: -1.236 local terms energy: -296.923887 where: bonds (distance) C4'-P energy: -68.090 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -60.957 flat angles P-C4'-P energy: -41.643 tors. eta vs tors. theta energy: -78.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.028571 Total energy: -958.996717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.996717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.996717 (E_RNA) where: Base-Base interactions energy: -672.673 where: short stacking energy: -284.117 Base-Backbone interact. energy: -0.518 local terms energy: -285.805956 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -64.448 flat angles C4'-P-C4' energy: -56.040 flat angles P-C4'-P energy: -45.027 tors. eta vs tors. theta energy: -71.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.092857 Total energy: -854.594843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.594843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.594843 (E_RNA) where: Base-Base interactions energy: -588.845 where: short stacking energy: -256.255 Base-Backbone interact. energy: -0.273 local terms energy: -265.477129 where: bonds (distance) C4'-P energy: -49.794 bonds (distance) P-C4' energy: -54.327 flat angles C4'-P-C4' energy: -60.474 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -64.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.157143 Total energy: -635.525522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.525522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.525522 (E_RNA) where: Base-Base interactions energy: -404.119 where: short stacking energy: -188.325 Base-Backbone interact. energy: -1.141 local terms energy: -230.264892 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -56.310 flat angles C4'-P-C4' energy: -60.895 flat angles P-C4'-P energy: -40.356 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.221429 Total energy: -503.761118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.761118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.761118 (E_RNA) where: Base-Base interactions energy: -293.609 where: short stacking energy: -136.478 Base-Backbone interact. energy: -1.025 local terms energy: -209.127401 where: bonds (distance) C4'-P energy: -53.443 bonds (distance) P-C4' energy: -47.471 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -36.508 tors. eta vs tors. theta energy: -16.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.285714 Total energy: -424.482318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.482318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.482318 (E_RNA) where: Base-Base interactions energy: -237.432 where: short stacking energy: -130.780 Base-Backbone interact. energy: 0.481 local terms energy: -187.532094 where: bonds (distance) C4'-P energy: -48.474 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -35.198 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -282.471909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.471909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.471909 (E_RNA) where: Base-Base interactions energy: -132.248 where: short stacking energy: -84.517 Base-Backbone interact. energy: -1.046 local terms energy: -149.177869 where: bonds (distance) C4'-P energy: -38.645 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -38.211 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -1.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1072.161656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.161656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.161656 (E_RNA) where: Base-Base interactions energy: -779.723 where: short stacking energy: -328.945 Base-Backbone interact. energy: 2.080 local terms energy: -294.519112 where: bonds (distance) C4'-P energy: -56.639 bonds (distance) P-C4' energy: -48.787 flat angles C4'-P-C4' energy: -64.087 flat angles P-C4'-P energy: -42.098 tors. eta vs tors. theta energy: -82.908 Dist. restrs. and SS energy: 0.000 (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: 439 Temperature: 0.964286 Total energy: -1062.286102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.286102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.286102 (E_RNA) where: Base-Base interactions energy: -771.060 where: short stacking energy: -297.141 Base-Backbone interact. energy: -1.400 local terms energy: -289.826553 where: bonds (distance) C4'-P energy: -53.685 bonds (distance) P-C4' energy: -53.631 flat angles C4'-P-C4' energy: -61.906 flat angles P-C4'-P energy: -41.903 tors. eta vs tors. theta energy: -78.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.028571 Total energy: -971.560030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.560030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.560030 (E_RNA) where: Base-Base interactions energy: -692.254 where: short stacking energy: -297.118 Base-Backbone interact. energy: -1.320 local terms energy: -277.985975 where: bonds (distance) C4'-P energy: -53.291 bonds (distance) P-C4' energy: -53.267 flat angles C4'-P-C4' energy: -61.216 flat angles P-C4'-P energy: -36.179 tors. eta vs tors. theta energy: -74.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.092857 Total energy: -808.718291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.718291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.718291 (E_RNA) where: Base-Base interactions energy: -565.303 where: short stacking energy: -222.639 Base-Backbone interact. energy: 4.384 local terms energy: -247.799198 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -51.819 flat angles C4'-P-C4' energy: -56.076 flat angles P-C4'-P energy: -37.395 tors. eta vs tors. theta energy: -60.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.157143 Total energy: -654.029187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.029187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.029187 (E_RNA) where: Base-Base interactions energy: -415.368 where: short stacking energy: -193.263 Base-Backbone interact. energy: 0.215 local terms energy: -238.876220 where: bonds (distance) C4'-P energy: -58.950 bonds (distance) P-C4' energy: -54.924 flat angles C4'-P-C4' energy: -53.125 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.221429 Total energy: -482.605469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.605469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.605469 (E_RNA) where: Base-Base interactions energy: -312.614 where: short stacking energy: -151.479 Base-Backbone interact. energy: -0.244 local terms energy: -169.747588 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -57.545 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -15.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.285714 Total energy: -437.564659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.564659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.564659 (E_RNA) where: Base-Base interactions energy: -255.741 where: short stacking energy: -128.567 Base-Backbone interact. energy: 5.123 local terms energy: -188.043853 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -62.491 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -13.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -278.523821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.523821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.523821 (E_RNA) where: Base-Base interactions energy: -104.395 where: short stacking energy: -64.316 Base-Backbone interact. energy: -1.233 local terms energy: -172.895752 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -55.536 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: 4.613 Dist. restrs. and SS energy: 0.000 (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: 440 Temperature: 0.900000 Total energy: -1071.022350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.022350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.022350 (E_RNA) where: Base-Base interactions energy: -779.008 where: short stacking energy: -303.408 Base-Backbone interact. energy: -1.873 local terms energy: -290.140529 where: bonds (distance) C4'-P energy: -57.893 bonds (distance) P-C4' energy: -55.446 flat angles C4'-P-C4' energy: -63.149 flat angles P-C4'-P energy: -37.800 tors. eta vs tors. theta energy: -75.853 Dist. restrs. and SS energy: 0.000 (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: 440 Temperature: 0.964286 Total energy: -1042.486971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.486971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.486971 (E_RNA) where: Base-Base interactions energy: -741.425 where: short stacking energy: -296.604 Base-Backbone interact. energy: 0.922 local terms energy: -301.983865 where: bonds (distance) C4'-P energy: -57.924 bonds (distance) P-C4' energy: -57.841 flat angles C4'-P-C4' energy: -62.554 flat angles P-C4'-P energy: -46.259 tors. eta vs tors. theta energy: -77.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.028571 Total energy: -952.553226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.553226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.553226 (E_RNA) where: Base-Base interactions energy: -668.189 where: short stacking energy: -290.589 Base-Backbone interact. energy: -0.932 local terms energy: -283.432486 where: bonds (distance) C4'-P energy: -52.933 bonds (distance) P-C4' energy: -54.534 flat angles C4'-P-C4' energy: -58.363 flat angles P-C4'-P energy: -44.156 tors. eta vs tors. theta energy: -73.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.092857 Total energy: -843.343703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.343703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.343703 (E_RNA) where: Base-Base interactions energy: -576.436 where: short stacking energy: -242.448 Base-Backbone interact. energy: -1.048 local terms energy: -265.859915 where: bonds (distance) C4'-P energy: -55.384 bonds (distance) P-C4' energy: -57.682 flat angles C4'-P-C4' energy: -54.889 flat angles P-C4'-P energy: -35.780 tors. eta vs tors. theta energy: -62.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.157143 Total energy: -623.866561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.866561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.866561 (E_RNA) where: Base-Base interactions energy: -407.137 where: short stacking energy: -199.246 Base-Backbone interact. energy: -0.129 local terms energy: -216.600756 where: bonds (distance) C4'-P energy: -43.925 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -51.315 flat angles P-C4'-P energy: -39.566 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.221429 Total energy: -499.745527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.745527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.745527 (E_RNA) where: Base-Base interactions energy: -294.588 where: short stacking energy: -136.052 Base-Backbone interact. energy: -0.022 local terms energy: -205.135350 where: bonds (distance) C4'-P energy: -50.895 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -46.474 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -27.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.285714 Total energy: -405.913356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.913356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.913356 (E_RNA) where: Base-Base interactions energy: -247.520 where: short stacking energy: -125.146 Base-Backbone interact. energy: -1.227 local terms energy: -157.166433 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -3.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -293.141381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.141381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.141381 (E_RNA) where: Base-Base interactions energy: -141.294 where: short stacking energy: -84.545 Base-Backbone interact. energy: -0.882 local terms energy: -150.964415 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: 4.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1068.008229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.008229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.008229 (E_RNA) where: Base-Base interactions energy: -763.026 where: short stacking energy: -296.166 Base-Backbone interact. energy: -2.091 local terms energy: -302.891477 where: bonds (distance) C4'-P energy: -66.293 bonds (distance) P-C4' energy: -54.336 flat angles C4'-P-C4' energy: -63.729 flat angles P-C4'-P energy: -43.237 tors. eta vs tors. theta energy: -75.297 Dist. restrs. and SS energy: 0.000 (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: 441 Temperature: 0.964286 Total energy: -1044.037917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.037917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.037917 (E_RNA) where: Base-Base interactions energy: -724.839 where: short stacking energy: -282.335 Base-Backbone interact. energy: -1.040 local terms energy: -318.159225 where: bonds (distance) C4'-P energy: -59.723 bonds (distance) P-C4' energy: -65.986 flat angles C4'-P-C4' energy: -66.937 flat angles P-C4'-P energy: -45.904 tors. eta vs tors. theta energy: -79.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.028571 Total energy: -954.606694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.606694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.606694 (E_RNA) where: Base-Base interactions energy: -669.292 where: short stacking energy: -288.499 Base-Backbone interact. energy: -1.307 local terms energy: -284.008231 where: bonds (distance) C4'-P energy: -56.890 bonds (distance) P-C4' energy: -55.316 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -42.585 tors. eta vs tors. theta energy: -76.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.092857 Total energy: -811.063225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.063225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.063225 (E_RNA) where: Base-Base interactions energy: -562.670 where: short stacking energy: -231.336 Base-Backbone interact. energy: -1.717 local terms energy: -246.676792 where: bonds (distance) C4'-P energy: -49.718 bonds (distance) P-C4' energy: -63.193 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -55.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.157143 Total energy: -658.550719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.550719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.550719 (E_RNA) where: Base-Base interactions energy: -415.130 where: short stacking energy: -207.015 Base-Backbone interact. energy: 0.539 local terms energy: -243.959662 where: bonds (distance) C4'-P energy: -50.472 bonds (distance) P-C4' energy: -55.469 flat angles C4'-P-C4' energy: -54.543 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.221429 Total energy: -516.292791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.292791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.292791 (E_RNA) where: Base-Base interactions energy: -319.910 where: short stacking energy: -157.529 Base-Backbone interact. energy: -0.526 local terms energy: -195.856515 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -51.932 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -27.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.285714 Total energy: -397.574283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.574283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.574283 (E_RNA) where: Base-Base interactions energy: -254.706 where: short stacking energy: -126.886 Base-Backbone interact. energy: 3.494 local terms energy: -146.362079 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -2.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -315.286688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.286688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.286688 (E_RNA) where: Base-Base interactions energy: -152.551 where: short stacking energy: -83.848 Base-Backbone interact. energy: 0.300 local terms energy: -163.036310 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -44.206 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: 0.421 Dist. restrs. and SS energy: 0.000 (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: 442 Temperature: 0.900000 Total energy: -1071.574844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.574844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.574844 (E_RNA) where: Base-Base interactions energy: -786.792 where: short stacking energy: -299.631 Base-Backbone interact. energy: -1.412 local terms energy: -283.370244 where: bonds (distance) C4'-P energy: -61.448 bonds (distance) P-C4' energy: -48.099 flat angles C4'-P-C4' energy: -58.478 flat angles P-C4'-P energy: -42.386 tors. eta vs tors. theta energy: -72.960 Dist. restrs. and SS energy: 0.000 (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: 442 Temperature: 0.964286 Total energy: -1036.521489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.521489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.521489 (E_RNA) where: Base-Base interactions energy: -737.936 where: short stacking energy: -308.509 Base-Backbone interact. energy: 0.053 local terms energy: -298.638076 where: bonds (distance) C4'-P energy: -61.469 bonds (distance) P-C4' energy: -58.384 flat angles C4'-P-C4' energy: -61.448 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -78.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.028571 Total energy: -946.663688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.663688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.663688 (E_RNA) where: Base-Base interactions energy: -661.317 where: short stacking energy: -278.115 Base-Backbone interact. energy: -0.916 local terms energy: -284.431218 where: bonds (distance) C4'-P energy: -51.626 bonds (distance) P-C4' energy: -59.965 flat angles C4'-P-C4' energy: -65.109 flat angles P-C4'-P energy: -36.933 tors. eta vs tors. theta energy: -70.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.092857 Total energy: -812.823283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.823283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.823283 (E_RNA) where: Base-Base interactions energy: -558.230 where: short stacking energy: -225.436 Base-Backbone interact. energy: 1.244 local terms energy: -255.837000 where: bonds (distance) C4'-P energy: -53.375 bonds (distance) P-C4' energy: -59.639 flat angles C4'-P-C4' energy: -50.858 flat angles P-C4'-P energy: -38.343 tors. eta vs tors. theta energy: -53.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.157143 Total energy: -633.682964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.682964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.682964 (E_RNA) where: Base-Base interactions energy: -412.146 where: short stacking energy: -187.090 Base-Backbone interact. energy: -0.367 local terms energy: -221.170116 where: bonds (distance) C4'-P energy: -48.479 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.221429 Total energy: -526.177409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.177409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.177409 (E_RNA) where: Base-Base interactions energy: -328.197 where: short stacking energy: -171.460 Base-Backbone interact. energy: 1.738 local terms energy: -199.718125 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -54.129 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -29.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.285714 Total energy: -405.752071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.752071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.752071 (E_RNA) where: Base-Base interactions energy: -230.398 where: short stacking energy: -118.832 Base-Backbone interact. energy: -1.139 local terms energy: -174.250334 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -49.089 flat angles C4'-P-C4' energy: -46.052 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -11.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -312.548690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.548690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.548690 (E_RNA) where: Base-Base interactions energy: -139.479 where: short stacking energy: -83.130 Base-Backbone interact. energy: -0.982 local terms energy: -172.087686 where: bonds (distance) C4'-P energy: -58.198 bonds (distance) P-C4' energy: -57.859 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: 1.133 Dist. restrs. and SS energy: 0.000 (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: 443 Temperature: 0.900000 Total energy: -1076.473302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.473302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.473302 (E_RNA) where: Base-Base interactions energy: -789.294 where: short stacking energy: -312.544 Base-Backbone interact. energy: -0.232 local terms energy: -286.947465 where: bonds (distance) C4'-P energy: -52.100 bonds (distance) P-C4' energy: -53.204 flat angles C4'-P-C4' energy: -58.069 flat angles P-C4'-P energy: -49.973 tors. eta vs tors. theta energy: -73.600 Dist. restrs. and SS energy: 0.000 (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: 443 Temperature: 0.964286 Total energy: -1063.224683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.224683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.224683 (E_RNA) where: Base-Base interactions energy: -750.812 where: short stacking energy: -317.490 Base-Backbone interact. energy: -1.780 local terms energy: -310.632230 where: bonds (distance) C4'-P energy: -57.599 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -71.932 flat angles P-C4'-P energy: -45.558 tors. eta vs tors. theta energy: -88.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.028571 Total energy: -949.180114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.180114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.180114 (E_RNA) where: Base-Base interactions energy: -661.780 where: short stacking energy: -279.164 Base-Backbone interact. energy: -1.594 local terms energy: -285.806077 where: bonds (distance) C4'-P energy: -46.135 bonds (distance) P-C4' energy: -58.394 flat angles C4'-P-C4' energy: -61.232 flat angles P-C4'-P energy: -42.875 tors. eta vs tors. theta energy: -77.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.092857 Total energy: -795.632506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.632506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.632506 (E_RNA) where: Base-Base interactions energy: -543.880 where: short stacking energy: -225.936 Base-Backbone interact. energy: -1.100 local terms energy: -250.652589 where: bonds (distance) C4'-P energy: -52.250 bonds (distance) P-C4' energy: -50.164 flat angles C4'-P-C4' energy: -59.770 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -61.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.157143 Total energy: -641.831371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.831371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.831371 (E_RNA) where: Base-Base interactions energy: -416.327 where: short stacking energy: -202.121 Base-Backbone interact. energy: 1.383 local terms energy: -226.886889 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -61.345 flat angles C4'-P-C4' energy: -52.763 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -42.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.221429 Total energy: -505.966722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.966722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.966722 (E_RNA) where: Base-Base interactions energy: -312.384 where: short stacking energy: -165.372 Base-Backbone interact. energy: -3.501 local terms energy: -190.082195 where: bonds (distance) C4'-P energy: -46.686 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -20.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.285714 Total energy: -423.646849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.646849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.646849 (E_RNA) where: Base-Base interactions energy: -232.061 where: short stacking energy: -114.720 Base-Backbone interact. energy: -1.847 local terms energy: -189.738981 where: bonds (distance) C4'-P energy: -61.276 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -46.136 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -6.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -332.640436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.640436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.640436 (E_RNA) where: Base-Base interactions energy: -198.342 where: short stacking energy: -107.572 Base-Backbone interact. energy: 6.912 local terms energy: -141.209683 where: bonds (distance) C4'-P energy: -33.051 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: 3.383 Dist. restrs. and SS energy: 0.000 (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: 444 Temperature: 0.900000 Total energy: -1064.372204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.372204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.372204 (E_RNA) where: Base-Base interactions energy: -766.338 where: short stacking energy: -301.768 Base-Backbone interact. energy: -1.838 local terms energy: -296.196045 where: bonds (distance) C4'-P energy: -52.330 bonds (distance) P-C4' energy: -60.226 flat angles C4'-P-C4' energy: -63.232 flat angles P-C4'-P energy: -46.331 tors. eta vs tors. theta energy: -74.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.964286 Total energy: -1043.016450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.016450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.016450 (E_RNA) where: Base-Base interactions energy: -751.239 where: short stacking energy: -303.039 Base-Backbone interact. energy: 0.724 local terms energy: -292.502217 where: bonds (distance) C4'-P energy: -55.565 bonds (distance) P-C4' energy: -53.767 flat angles C4'-P-C4' energy: -60.609 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -86.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.028571 Total energy: -935.481561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.481561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.481561 (E_RNA) where: Base-Base interactions energy: -665.567 where: short stacking energy: -273.769 Base-Backbone interact. energy: -0.150 local terms energy: -269.765069 where: bonds (distance) C4'-P energy: -49.834 bonds (distance) P-C4' energy: -53.264 flat angles C4'-P-C4' energy: -61.069 flat angles P-C4'-P energy: -39.420 tors. eta vs tors. theta energy: -66.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.092857 Total energy: -799.455756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.455756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.455756 (E_RNA) where: Base-Base interactions energy: -560.045 where: short stacking energy: -239.048 Base-Backbone interact. energy: 0.751 local terms energy: -240.161565 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -54.953 flat angles C4'-P-C4' energy: -51.582 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -54.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.157143 Total energy: -654.128203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.128203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.128203 (E_RNA) where: Base-Base interactions energy: -425.140 where: short stacking energy: -198.927 Base-Backbone interact. energy: -1.071 local terms energy: -228.144405 where: bonds (distance) C4'-P energy: -49.569 bonds (distance) P-C4' energy: -55.805 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.221429 Total energy: -469.247134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.247134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.247134 (E_RNA) where: Base-Base interactions energy: -275.623 where: short stacking energy: -126.737 Base-Backbone interact. energy: -1.264 local terms energy: -192.360630 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -57.108 flat angles C4'-P-C4' energy: -47.437 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -16.259 Dist. restrs. and SS energy: 0.000 (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: 444 Temperature: 1.285714 Total energy: -360.220844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.220844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.220844 (E_RNA) where: Base-Base interactions energy: -178.359 where: short stacking energy: -108.261 Base-Backbone interact. energy: -1.221 local terms energy: -180.641571 where: bonds (distance) C4'-P energy: -49.337 bonds (distance) P-C4' energy: -56.724 flat angles C4'-P-C4' energy: -45.319 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -2.291 Dist. restrs. and SS energy: 0.000 (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: 444 Temperature: 1.350000 Total energy: -392.346522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.346522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.346522 (E_RNA) where: Base-Base interactions energy: -228.907 where: short stacking energy: -107.990 Base-Backbone interact. energy: -0.851 local terms energy: -162.587717 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -15.090 Dist. restrs. and SS energy: 0.000 (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: 445 Temperature: 0.900000 Total energy: -1067.383620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.383620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.383620 (E_RNA) where: Base-Base interactions energy: -759.533 where: short stacking energy: -304.753 Base-Backbone interact. energy: 0.159 local terms energy: -308.008886 where: bonds (distance) C4'-P energy: -59.191 bonds (distance) P-C4' energy: -56.009 flat angles C4'-P-C4' energy: -65.811 flat angles P-C4'-P energy: -43.597 tors. eta vs tors. theta energy: -83.400 Dist. restrs. and SS energy: 0.000 (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: 445 Temperature: 0.964286 Total energy: -1050.996479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.996479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.996479 (E_RNA) where: Base-Base interactions energy: -748.175 where: short stacking energy: -306.960 Base-Backbone interact. energy: 1.400 local terms energy: -304.221727 where: bonds (distance) C4'-P energy: -54.890 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -69.879 flat angles P-C4'-P energy: -45.325 tors. eta vs tors. theta energy: -85.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.028571 Total energy: -919.231927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.231927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.231927 (E_RNA) where: Base-Base interactions energy: -645.896 where: short stacking energy: -271.020 Base-Backbone interact. energy: -0.365 local terms energy: -272.970836 where: bonds (distance) C4'-P energy: -48.676 bonds (distance) P-C4' energy: -58.059 flat angles C4'-P-C4' energy: -67.584 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -62.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.092857 Total energy: -811.313632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.313632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.313632 (E_RNA) where: Base-Base interactions energy: -567.604 where: short stacking energy: -235.966 Base-Backbone interact. energy: 2.030 local terms energy: -245.739348 where: bonds (distance) C4'-P energy: -57.980 bonds (distance) P-C4' energy: -52.915 flat angles C4'-P-C4' energy: -45.151 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -56.365 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: 3 ===================================== Write number: 445 Temperature: 1.157143 Total energy: -680.228508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.228508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.228508 (E_RNA) where: Base-Base interactions energy: -428.371 where: short stacking energy: -228.185 Base-Backbone interact. energy: -0.389 local terms energy: -251.468195 where: bonds (distance) C4'-P energy: -60.489 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -55.382 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -52.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.221429 Total energy: -502.086997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.086997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.086997 (E_RNA) where: Base-Base interactions energy: -309.607 where: short stacking energy: -146.695 Base-Backbone interact. energy: -0.737 local terms energy: -191.743171 where: bonds (distance) C4'-P energy: -48.514 bonds (distance) P-C4' energy: -60.075 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -21.359 Dist. restrs. and SS energy: 0.000 (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: 445 Temperature: 1.285714 Total energy: -367.211995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.211995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.211995 (E_RNA) where: Base-Base interactions energy: -194.187 where: short stacking energy: -110.336 Base-Backbone interact. energy: -1.252 local terms energy: -171.772768 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -53.034 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -8.914 Dist. restrs. and SS energy: 0.000 (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: 445 Temperature: 1.350000 Total energy: -383.014023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.014023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.014023 (E_RNA) where: Base-Base interactions energy: -238.353 where: short stacking energy: -115.369 Base-Backbone interact. energy: 0.633 local terms energy: -145.293899 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -35.359 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -14.394 Dist. restrs. and SS energy: 0.000 (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: 446 Temperature: 0.900000 Total energy: -1087.245486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.245486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.245486 (E_RNA) where: Base-Base interactions energy: -795.112 where: short stacking energy: -313.358 Base-Backbone interact. energy: -0.568 local terms energy: -291.565149 where: bonds (distance) C4'-P energy: -56.085 bonds (distance) P-C4' energy: -51.885 flat angles C4'-P-C4' energy: -62.764 flat angles P-C4'-P energy: -40.304 tors. eta vs tors. theta energy: -80.527 Dist. restrs. and SS energy: 0.000 (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: 446 Temperature: 0.964286 Total energy: -1055.066873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.066873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.066873 (E_RNA) where: Base-Base interactions energy: -757.520 where: short stacking energy: -312.057 Base-Backbone interact. energy: -0.050 local terms energy: -297.496597 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -56.142 flat angles C4'-P-C4' energy: -65.815 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -86.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.028571 Total energy: -947.640959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.640959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.640959 (E_RNA) where: Base-Base interactions energy: -658.137 where: short stacking energy: -279.234 Base-Backbone interact. energy: -1.058 local terms energy: -288.446070 where: bonds (distance) C4'-P energy: -52.827 bonds (distance) P-C4' energy: -57.752 flat angles C4'-P-C4' energy: -58.913 flat angles P-C4'-P energy: -50.129 tors. eta vs tors. theta energy: -68.826 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: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.092857 Total energy: -827.151381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.151381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.151381 (E_RNA) where: Base-Base interactions energy: -554.722 where: short stacking energy: -239.961 Base-Backbone interact. energy: -1.670 local terms energy: -270.759070 where: bonds (distance) C4'-P energy: -54.576 bonds (distance) P-C4' energy: -57.659 flat angles C4'-P-C4' energy: -56.451 flat angles P-C4'-P energy: -44.578 tors. eta vs tors. theta energy: -57.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.157143 Total energy: -659.752403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.752403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.752403 (E_RNA) where: Base-Base interactions energy: -433.630 where: short stacking energy: -228.389 Base-Backbone interact. energy: -0.381 local terms energy: -225.741718 where: bonds (distance) C4'-P energy: -53.985 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -48.713 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.221429 Total energy: -496.336170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.336170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.336170 (E_RNA) where: Base-Base interactions energy: -309.619 where: short stacking energy: -159.677 Base-Backbone interact. energy: -1.278 local terms energy: -185.439092 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -23.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.285714 Total energy: -481.055307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.055307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.055307 (E_RNA) where: Base-Base interactions energy: -275.444 where: short stacking energy: -131.152 Base-Backbone interact. energy: 0.391 local terms energy: -206.002416 where: bonds (distance) C4'-P energy: -49.033 bonds (distance) P-C4' energy: -58.972 flat angles C4'-P-C4' energy: -50.465 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -28.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -340.238838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.238838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.238838 (E_RNA) where: Base-Base interactions energy: -190.182 where: short stacking energy: -104.118 Base-Backbone interact. energy: 0.776 local terms energy: -150.833058 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -50.386 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -2.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1089.380656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.380656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.380656 (E_RNA) where: Base-Base interactions energy: -793.860 where: short stacking energy: -312.447 Base-Backbone interact. energy: -1.865 local terms energy: -293.655493 where: bonds (distance) C4'-P energy: -53.598 bonds (distance) P-C4' energy: -60.488 flat angles C4'-P-C4' energy: -65.771 flat angles P-C4'-P energy: -39.090 tors. eta vs tors. theta energy: -74.708 Dist. restrs. and SS energy: 0.000 (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: 447 Temperature: 0.964286 Total energy: -1073.613650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.613650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.613650 (E_RNA) where: Base-Base interactions energy: -764.986 where: short stacking energy: -322.541 Base-Backbone interact. energy: -1.891 local terms energy: -306.735874 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -55.267 flat angles C4'-P-C4' energy: -67.756 flat angles P-C4'-P energy: -47.121 tors. eta vs tors. theta energy: -91.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.028571 Total energy: -974.447781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.447781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.447781 (E_RNA) where: Base-Base interactions energy: -682.253 where: short stacking energy: -293.144 Base-Backbone interact. energy: 0.526 local terms energy: -292.720150 where: bonds (distance) C4'-P energy: -62.167 bonds (distance) P-C4' energy: -57.315 flat angles C4'-P-C4' energy: -57.242 flat angles P-C4'-P energy: -42.597 tors. eta vs tors. theta energy: -73.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.092857 Total energy: -822.783156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.783156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.783156 (E_RNA) where: Base-Base interactions energy: -576.767 where: short stacking energy: -230.481 Base-Backbone interact. energy: 0.336 local terms energy: -246.352599 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -49.454 flat angles C4'-P-C4' energy: -50.672 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -60.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.157143 Total energy: -639.319683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.319683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.319683 (E_RNA) where: Base-Base interactions energy: -422.656 where: short stacking energy: -205.650 Base-Backbone interact. energy: 0.846 local terms energy: -217.509089 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -52.895 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.221429 Total energy: -490.649799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.649799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.649799 (E_RNA) where: Base-Base interactions energy: -311.627 where: short stacking energy: -139.933 Base-Backbone interact. energy: -2.877 local terms energy: -176.145657 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -55.784 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -17.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.285714 Total energy: -455.407354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.407354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.407354 (E_RNA) where: Base-Base interactions energy: -268.980 where: short stacking energy: -138.742 Base-Backbone interact. energy: -1.489 local terms energy: -184.938947 where: bonds (distance) C4'-P energy: -53.150 bonds (distance) P-C4' energy: -49.321 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -17.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -367.787955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.787955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.787955 (E_RNA) where: Base-Base interactions energy: -196.484 where: short stacking energy: -99.684 Base-Backbone interact. energy: -1.191 local terms energy: -170.236828 where: bonds (distance) C4'-P energy: -50.826 bonds (distance) P-C4' energy: -53.653 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -0.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1087.853932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.853932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.853932 (E_RNA) where: Base-Base interactions energy: -789.021 where: short stacking energy: -312.163 Base-Backbone interact. energy: -1.210 local terms energy: -297.622717 where: bonds (distance) C4'-P energy: -59.344 bonds (distance) P-C4' energy: -47.554 flat angles C4'-P-C4' energy: -61.774 flat angles P-C4'-P energy: -51.033 tors. eta vs tors. theta energy: -77.918 Dist. restrs. and SS energy: 0.000 (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: 448 Temperature: 0.964286 Total energy: -1041.612833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.612833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.612833 (E_RNA) where: Base-Base interactions energy: -750.999 where: short stacking energy: -290.873 Base-Backbone interact. energy: 1.566 local terms energy: -292.179499 where: bonds (distance) C4'-P energy: -57.975 bonds (distance) P-C4' energy: -57.006 flat angles C4'-P-C4' energy: -63.174 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -79.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.028571 Total energy: -954.395525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.395525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.395525 (E_RNA) where: Base-Base interactions energy: -679.762 where: short stacking energy: -280.714 Base-Backbone interact. energy: -1.165 local terms energy: -273.468624 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -55.439 flat angles C4'-P-C4' energy: -58.367 flat angles P-C4'-P energy: -45.063 tors. eta vs tors. theta energy: -72.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.092857 Total energy: -795.840918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.840918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.840918 (E_RNA) where: Base-Base interactions energy: -544.236 where: short stacking energy: -232.400 Base-Backbone interact. energy: 0.684 local terms energy: -252.288867 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -56.207 flat angles C4'-P-C4' energy: -55.028 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -57.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.157143 Total energy: -649.935134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.935134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.935134 (E_RNA) where: Base-Base interactions energy: -428.778 where: short stacking energy: -201.103 Base-Backbone interact. energy: -1.172 local terms energy: -219.984807 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -59.375 flat angles P-C4'-P energy: -35.846 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.221429 Total energy: -510.406037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.406037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.406037 (E_RNA) where: Base-Base interactions energy: -309.864 where: short stacking energy: -147.932 Base-Backbone interact. energy: 0.569 local terms energy: -201.110878 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -60.246 flat angles C4'-P-C4' energy: -51.634 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -23.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.285714 Total energy: -456.272589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.272589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.272589 (E_RNA) where: Base-Base interactions energy: -264.152 where: short stacking energy: -129.823 Base-Backbone interact. energy: 0.543 local terms energy: -192.664041 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -58.655 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -20.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -318.031693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.031693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.031693 (E_RNA) where: Base-Base interactions energy: -176.121 where: short stacking energy: -92.525 Base-Backbone interact. energy: 4.645 local terms energy: -146.555395 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: 3.509 Dist. restrs. and SS energy: 0.000 (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: 449 Temperature: 0.900000 Total energy: -1105.090300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.090300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.090300 (E_RNA) where: Base-Base interactions energy: -802.745 where: short stacking energy: -305.867 Base-Backbone interact. energy: 2.156 local terms energy: -304.501912 where: bonds (distance) C4'-P energy: -57.641 bonds (distance) P-C4' energy: -58.909 flat angles C4'-P-C4' energy: -64.921 flat angles P-C4'-P energy: -47.687 tors. eta vs tors. theta energy: -75.344 Dist. restrs. and SS energy: 0.000 (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: 449 Temperature: 0.964286 Total energy: -1045.373346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.373346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.373346 (E_RNA) where: Base-Base interactions energy: -739.746 where: short stacking energy: -305.114 Base-Backbone interact. energy: 0.764 local terms energy: -306.391907 where: bonds (distance) C4'-P energy: -59.488 bonds (distance) P-C4' energy: -53.424 flat angles C4'-P-C4' energy: -66.356 flat angles P-C4'-P energy: -42.499 tors. eta vs tors. theta energy: -84.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.028571 Total energy: -922.113220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.113220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.113220 (E_RNA) where: Base-Base interactions energy: -644.766 where: short stacking energy: -279.003 Base-Backbone interact. energy: -0.620 local terms energy: -276.727586 where: bonds (distance) C4'-P energy: -54.261 bonds (distance) P-C4' energy: -52.622 flat angles C4'-P-C4' energy: -63.400 flat angles P-C4'-P energy: -38.786 tors. eta vs tors. theta energy: -67.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.092857 Total energy: -819.559446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.559446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.559446 (E_RNA) where: Base-Base interactions energy: -569.400 where: short stacking energy: -237.930 Base-Backbone interact. energy: 1.134 local terms energy: -251.293494 where: bonds (distance) C4'-P energy: -53.301 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -59.851 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -58.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.157143 Total energy: -673.320609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.320609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.320609 (E_RNA) where: Base-Base interactions energy: -444.560 where: short stacking energy: -211.146 Base-Backbone interact. energy: -0.991 local terms energy: -227.770166 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -53.319 flat angles C4'-P-C4' energy: -48.892 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.221429 Total energy: -505.893119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.893119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.893119 (E_RNA) where: Base-Base interactions energy: -310.943 where: short stacking energy: -152.349 Base-Backbone interact. energy: 3.700 local terms energy: -198.650119 where: bonds (distance) C4'-P energy: -47.062 bonds (distance) P-C4' energy: -56.812 flat angles C4'-P-C4' energy: -51.175 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -17.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.285714 Total energy: -439.240864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.240864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.240864 (E_RNA) where: Base-Base interactions energy: -278.304 where: short stacking energy: -116.708 Base-Backbone interact. energy: 1.078 local terms energy: -162.015683 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -47.957 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -4.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -282.634341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.634341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.634341 (E_RNA) where: Base-Base interactions energy: -124.545 where: short stacking energy: -60.832 Base-Backbone interact. energy: -1.169 local terms energy: -156.920440 where: bonds (distance) C4'-P energy: -50.054 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: 8.756 Dist. restrs. and SS energy: 0.000 (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: 450 Temperature: 0.900000 Total energy: -1097.911156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.911156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.911156 (E_RNA) where: Base-Base interactions energy: -811.250 where: short stacking energy: -318.622 Base-Backbone interact. energy: -1.763 local terms energy: -284.898081 where: bonds (distance) C4'-P energy: -55.366 bonds (distance) P-C4' energy: -52.814 flat angles C4'-P-C4' energy: -58.199 flat angles P-C4'-P energy: -39.920 tors. eta vs tors. theta energy: -78.599 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: 6 ===================================== Write number: 450 Temperature: 0.964286 Total energy: -1044.654692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.654692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.654692 (E_RNA) where: Base-Base interactions energy: -757.499 where: short stacking energy: -302.011 Base-Backbone interact. energy: -0.846 local terms energy: -286.309232 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -61.168 flat angles P-C4'-P energy: -42.133 tors. eta vs tors. theta energy: -86.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.028571 Total energy: -952.303487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.303487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.303487 (E_RNA) where: Base-Base interactions energy: -667.185 where: short stacking energy: -292.255 Base-Backbone interact. energy: -0.978 local terms energy: -284.140744 where: bonds (distance) C4'-P energy: -56.865 bonds (distance) P-C4' energy: -53.954 flat angles C4'-P-C4' energy: -60.129 flat angles P-C4'-P energy: -40.781 tors. eta vs tors. theta energy: -72.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.092857 Total energy: -801.629449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.629449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.629449 (E_RNA) where: Base-Base interactions energy: -559.817 where: short stacking energy: -238.514 Base-Backbone interact. energy: -0.368 local terms energy: -241.444448 where: bonds (distance) C4'-P energy: -51.465 bonds (distance) P-C4' energy: -50.366 flat angles C4'-P-C4' energy: -53.586 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -57.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.157143 Total energy: -684.886290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.886290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.886290 (E_RNA) where: Base-Base interactions energy: -448.782 where: short stacking energy: -203.709 Base-Backbone interact. energy: -0.254 local terms energy: -235.849557 where: bonds (distance) C4'-P energy: -51.161 bonds (distance) P-C4' energy: -51.419 flat angles C4'-P-C4' energy: -52.785 flat angles P-C4'-P energy: -38.390 tors. eta vs tors. theta energy: -42.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.221429 Total energy: -491.563758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.563758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.563758 (E_RNA) where: Base-Base interactions energy: -303.966 where: short stacking energy: -146.053 Base-Backbone interact. energy: 2.604 local terms energy: -190.201940 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -15.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.285714 Total energy: -443.340821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.340821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.340821 (E_RNA) where: Base-Base interactions energy: -271.789 where: short stacking energy: -115.727 Base-Backbone interact. energy: 1.973 local terms energy: -173.524629 where: bonds (distance) C4'-P energy: -50.327 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -15.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -284.787827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.787827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.787827 (E_RNA) where: Base-Base interactions energy: -139.983 where: short stacking energy: -71.392 Base-Backbone interact. energy: 2.879 local terms energy: -147.684121 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -53.828 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: 9.274 Dist. restrs. and SS energy: 0.000 (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: 451 Temperature: 0.900000 Total energy: -1095.910636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.910636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.910636 (E_RNA) where: Base-Base interactions energy: -796.121 where: short stacking energy: -311.316 Base-Backbone interact. energy: -1.155 local terms energy: -298.634643 where: bonds (distance) C4'-P energy: -52.796 bonds (distance) P-C4' energy: -57.804 flat angles C4'-P-C4' energy: -65.647 flat angles P-C4'-P energy: -42.111 tors. eta vs tors. theta energy: -80.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.964286 Total energy: -1023.912644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.912644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.912644 (E_RNA) where: Base-Base interactions energy: -723.013 where: short stacking energy: -273.103 Base-Backbone interact. energy: -1.976 local terms energy: -298.923667 where: bonds (distance) C4'-P energy: -62.303 bonds (distance) P-C4' energy: -56.359 flat angles C4'-P-C4' energy: -60.235 flat angles P-C4'-P energy: -44.687 tors. eta vs tors. theta energy: -75.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.028571 Total energy: -951.972756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.972756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.972756 (E_RNA) where: Base-Base interactions energy: -659.029 where: short stacking energy: -272.647 Base-Backbone interact. energy: -0.873 local terms energy: -292.071113 where: bonds (distance) C4'-P energy: -60.709 bonds (distance) P-C4' energy: -49.881 flat angles C4'-P-C4' energy: -69.806 flat angles P-C4'-P energy: -38.216 tors. eta vs tors. theta energy: -73.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.092857 Total energy: -834.193978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.193978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.193978 (E_RNA) where: Base-Base interactions energy: -576.582 where: short stacking energy: -243.475 Base-Backbone interact. energy: -0.635 local terms energy: -256.976564 where: bonds (distance) C4'-P energy: -55.297 bonds (distance) P-C4' energy: -57.204 flat angles C4'-P-C4' energy: -52.617 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -62.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.157143 Total energy: -668.038649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.038649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.038649 (E_RNA) where: Base-Base interactions energy: -425.677 where: short stacking energy: -209.931 Base-Backbone interact. energy: -0.241 local terms energy: -242.121141 where: bonds (distance) C4'-P energy: -48.366 bonds (distance) P-C4' energy: -57.892 flat angles C4'-P-C4' energy: -55.763 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.221429 Total energy: -489.075131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.075131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.075131 (E_RNA) where: Base-Base interactions energy: -300.237 where: short stacking energy: -137.460 Base-Backbone interact. energy: -0.778 local terms energy: -188.060181 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -51.556 flat angles C4'-P-C4' energy: -47.172 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.285714 Total energy: -434.822121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.822121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.822121 (E_RNA) where: Base-Base interactions energy: -261.222 where: short stacking energy: -121.660 Base-Backbone interact. energy: 2.029 local terms energy: -175.629081 where: bonds (distance) C4'-P energy: -47.895 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -12.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -344.582474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.582474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.582474 (E_RNA) where: Base-Base interactions energy: -188.261 where: short stacking energy: -93.948 Base-Backbone interact. energy: -1.525 local terms energy: -154.796285 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -2.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1110.028906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.028906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.028906 (E_RNA) where: Base-Base interactions energy: -794.913 where: short stacking energy: -302.614 Base-Backbone interact. energy: -1.906 local terms energy: -313.209596 where: bonds (distance) C4'-P energy: -60.116 bonds (distance) P-C4' energy: -62.006 flat angles C4'-P-C4' energy: -68.590 flat angles P-C4'-P energy: -43.308 tors. eta vs tors. theta energy: -79.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.964286 Total energy: -1022.645461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.645461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.645461 (E_RNA) where: Base-Base interactions energy: -716.968 where: short stacking energy: -267.879 Base-Backbone interact. energy: -1.576 local terms energy: -304.101813 where: bonds (distance) C4'-P energy: -49.349 bonds (distance) P-C4' energy: -64.639 flat angles C4'-P-C4' energy: -64.409 flat angles P-C4'-P energy: -45.590 tors. eta vs tors. theta energy: -80.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.028571 Total energy: -948.233283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.233283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.233283 (E_RNA) where: Base-Base interactions energy: -664.094 where: short stacking energy: -281.982 Base-Backbone interact. energy: -0.813 local terms energy: -283.325734 where: bonds (distance) C4'-P energy: -51.131 bonds (distance) P-C4' energy: -62.063 flat angles C4'-P-C4' energy: -55.066 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -75.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.092857 Total energy: -814.116911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.116911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.116911 (E_RNA) where: Base-Base interactions energy: -565.278 where: short stacking energy: -231.975 Base-Backbone interact. energy: -1.018 local terms energy: -247.820478 where: bonds (distance) C4'-P energy: -48.839 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -56.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.157143 Total energy: -687.432040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.432040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.432040 (E_RNA) where: Base-Base interactions energy: -454.446 where: short stacking energy: -219.603 Base-Backbone interact. energy: -1.788 local terms energy: -231.198509 where: bonds (distance) C4'-P energy: -60.681 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -53.185 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.221429 Total energy: -498.944324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.944324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.944324 (E_RNA) where: Base-Base interactions energy: -307.079 where: short stacking energy: -142.658 Base-Backbone interact. energy: -0.785 local terms energy: -191.080206 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -58.277 flat angles C4'-P-C4' energy: -51.241 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -18.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.285714 Total energy: -454.321432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.321432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.321432 (E_RNA) where: Base-Base interactions energy: -266.120 where: short stacking energy: -141.548 Base-Backbone interact. energy: -1.162 local terms energy: -187.039147 where: bonds (distance) C4'-P energy: -44.509 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -20.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -336.880493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.880493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.880493 (E_RNA) where: Base-Base interactions energy: -176.987 where: short stacking energy: -89.492 Base-Backbone interact. energy: 1.217 local terms energy: -161.110280 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -52.827 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -2.508 Dist. restrs. and SS energy: 0.000 (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: 453 Temperature: 0.900000 Total energy: -1091.141310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.141310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.141310 (E_RNA) where: Base-Base interactions energy: -800.741 where: short stacking energy: -309.806 Base-Backbone interact. energy: -1.302 local terms energy: -289.098245 where: bonds (distance) C4'-P energy: -55.527 bonds (distance) P-C4' energy: -53.071 flat angles C4'-P-C4' energy: -61.430 flat angles P-C4'-P energy: -41.168 tors. eta vs tors. theta energy: -77.902 Dist. restrs. and SS energy: 0.000 (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: 453 Temperature: 0.964286 Total energy: -1027.233502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.233502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.233502 (E_RNA) where: Base-Base interactions energy: -734.894 where: short stacking energy: -284.306 Base-Backbone interact. energy: 4.268 local terms energy: -296.607856 where: bonds (distance) C4'-P energy: -55.947 bonds (distance) P-C4' energy: -60.233 flat angles C4'-P-C4' energy: -64.807 flat angles P-C4'-P energy: -42.853 tors. eta vs tors. theta energy: -72.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.028571 Total energy: -946.754184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.754184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.754184 (E_RNA) where: Base-Base interactions energy: -653.354 where: short stacking energy: -266.557 Base-Backbone interact. energy: -0.067 local terms energy: -293.333247 where: bonds (distance) C4'-P energy: -54.701 bonds (distance) P-C4' energy: -51.558 flat angles C4'-P-C4' energy: -67.984 flat angles P-C4'-P energy: -49.077 tors. eta vs tors. theta energy: -70.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.092857 Total energy: -788.948315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.948315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.948315 (E_RNA) where: Base-Base interactions energy: -545.581 where: short stacking energy: -230.987 Base-Backbone interact. energy: 2.473 local terms energy: -245.840734 where: bonds (distance) C4'-P energy: -50.725 bonds (distance) P-C4' energy: -53.876 flat angles C4'-P-C4' energy: -54.710 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -59.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.157143 Total energy: -665.918754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.918754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.918754 (E_RNA) where: Base-Base interactions energy: -434.305 where: short stacking energy: -205.179 Base-Backbone interact. energy: -0.173 local terms energy: -231.440509 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -57.628 flat angles C4'-P-C4' energy: -55.641 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.221429 Total energy: -506.848769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.848769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.848769 (E_RNA) where: Base-Base interactions energy: -310.716 where: short stacking energy: -152.096 Base-Backbone interact. energy: 0.501 local terms energy: -196.633814 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -59.782 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -21.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.285714 Total energy: -443.864007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.864007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.864007 (E_RNA) where: Base-Base interactions energy: -259.040 where: short stacking energy: -114.935 Base-Backbone interact. energy: -0.606 local terms energy: -184.217574 where: bonds (distance) C4'-P energy: -56.844 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -8.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -363.857630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.857630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.857630 (E_RNA) where: Base-Base interactions energy: -206.942 where: short stacking energy: -92.332 Base-Backbone interact. energy: -0.746 local terms energy: -156.364809 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: 3.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1090.699785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.699785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.699785 (E_RNA) where: Base-Base interactions energy: -792.210 where: short stacking energy: -314.309 Base-Backbone interact. energy: -1.595 local terms energy: -296.894907 where: bonds (distance) C4'-P energy: -58.455 bonds (distance) P-C4' energy: -59.148 flat angles C4'-P-C4' energy: -61.339 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -83.482 Dist. restrs. and SS energy: 0.000 (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: 454 Temperature: 0.964286 Total energy: -1066.088574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.088574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.088574 (E_RNA) where: Base-Base interactions energy: -750.399 where: short stacking energy: -299.968 Base-Backbone interact. energy: -2.170 local terms energy: -313.519878 where: bonds (distance) C4'-P energy: -56.694 bonds (distance) P-C4' energy: -55.935 flat angles C4'-P-C4' energy: -71.164 flat angles P-C4'-P energy: -46.402 tors. eta vs tors. theta energy: -83.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.028571 Total energy: -966.189655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.189655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.189655 (E_RNA) where: Base-Base interactions energy: -691.207 where: short stacking energy: -291.399 Base-Backbone interact. energy: 0.542 local terms energy: -275.524339 where: bonds (distance) C4'-P energy: -55.027 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -58.540 flat angles P-C4'-P energy: -43.406 tors. eta vs tors. theta energy: -70.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.092857 Total energy: -823.201667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.201667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.201667 (E_RNA) where: Base-Base interactions energy: -581.705 where: short stacking energy: -252.511 Base-Backbone interact. energy: 2.921 local terms energy: -244.417685 where: bonds (distance) C4'-P energy: -49.534 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -56.457 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -58.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.157143 Total energy: -663.533713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.533713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.533713 (E_RNA) where: Base-Base interactions energy: -420.855 where: short stacking energy: -203.470 Base-Backbone interact. energy: -2.281 local terms energy: -240.397279 where: bonds (distance) C4'-P energy: -49.022 bonds (distance) P-C4' energy: -58.887 flat angles C4'-P-C4' energy: -56.216 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.221429 Total energy: -501.858674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.858674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.858674 (E_RNA) where: Base-Base interactions energy: -304.567 where: short stacking energy: -141.560 Base-Backbone interact. energy: -1.329 local terms energy: -195.962640 where: bonds (distance) C4'-P energy: -54.612 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -56.231 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -21.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.285714 Total energy: -452.731168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.731168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.731168 (E_RNA) where: Base-Base interactions energy: -270.694 where: short stacking energy: -131.014 Base-Backbone interact. energy: -0.304 local terms energy: -182.985165 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -55.393 flat angles C4'-P-C4' energy: -39.411 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -19.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -355.746285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.746285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.746285 (E_RNA) where: Base-Base interactions energy: -203.804 where: short stacking energy: -98.440 Base-Backbone interact. energy: 2.481 local terms energy: -154.423373 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -0.202 Dist. restrs. and SS energy: 0.000 (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: 455 Temperature: 0.900000 Total energy: -1086.681015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.681015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.681015 (E_RNA) where: Base-Base interactions energy: -792.212 where: short stacking energy: -304.565 Base-Backbone interact. energy: -1.305 local terms energy: -293.164759 where: bonds (distance) C4'-P energy: -51.173 bonds (distance) P-C4' energy: -60.937 flat angles C4'-P-C4' energy: -57.213 flat angles P-C4'-P energy: -42.497 tors. eta vs tors. theta energy: -81.345 Dist. restrs. and SS energy: 0.000 (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: 455 Temperature: 0.964286 Total energy: -1048.649463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.649463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.649463 (E_RNA) where: Base-Base interactions energy: -736.101 where: short stacking energy: -300.621 Base-Backbone interact. energy: -2.515 local terms energy: -310.033072 where: bonds (distance) C4'-P energy: -63.611 bonds (distance) P-C4' energy: -63.250 flat angles C4'-P-C4' energy: -60.951 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -87.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.028571 Total energy: -940.667240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.667240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.667240 (E_RNA) where: Base-Base interactions energy: -664.031 where: short stacking energy: -265.017 Base-Backbone interact. energy: -0.793 local terms energy: -275.843767 where: bonds (distance) C4'-P energy: -55.730 bonds (distance) P-C4' energy: -55.738 flat angles C4'-P-C4' energy: -54.565 flat angles P-C4'-P energy: -40.986 tors. eta vs tors. theta energy: -68.825 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: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.092857 Total energy: -815.835074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.835074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.835074 (E_RNA) where: Base-Base interactions energy: -562.044 where: short stacking energy: -239.105 Base-Backbone interact. energy: -1.819 local terms energy: -251.971910 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -51.775 flat angles C4'-P-C4' energy: -59.601 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -63.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.157143 Total energy: -688.635079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.635079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.635079 (E_RNA) where: Base-Base interactions energy: -450.736 where: short stacking energy: -221.943 Base-Backbone interact. energy: -1.402 local terms energy: -236.497376 where: bonds (distance) C4'-P energy: -57.765 bonds (distance) P-C4' energy: -46.531 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -52.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.221429 Total energy: -478.171148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.171148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.171148 (E_RNA) where: Base-Base interactions energy: -285.005 where: short stacking energy: -140.172 Base-Backbone interact. energy: 2.886 local terms energy: -198.709830 where: bonds (distance) C4'-P energy: -57.424 bonds (distance) P-C4' energy: -50.767 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -35.585 tors. eta vs tors. theta energy: -16.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.657 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.285714 Total energy: -487.377443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.377443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.377443 (E_RNA) where: Base-Base interactions energy: -290.353 where: short stacking energy: -140.439 Base-Backbone interact. energy: -0.209 local terms energy: -196.815218 where: bonds (distance) C4'-P energy: -50.601 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -31.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -398.018226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.018226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.018226 (E_RNA) where: Base-Base interactions energy: -230.422 where: short stacking energy: -111.989 Base-Backbone interact. energy: -0.683 local terms energy: -166.913416 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -53.358 flat angles C4'-P-C4' energy: -54.257 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -6.801 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: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1097.141725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.141725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.141725 (E_RNA) where: Base-Base interactions energy: -787.316 where: short stacking energy: -306.280 Base-Backbone interact. energy: -2.217 local terms energy: -307.608724 where: bonds (distance) C4'-P energy: -60.489 bonds (distance) P-C4' energy: -54.848 flat angles C4'-P-C4' energy: -67.179 flat angles P-C4'-P energy: -42.848 tors. eta vs tors. theta energy: -82.245 Dist. restrs. and SS energy: 0.000 (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: 456 Temperature: 0.964286 Total energy: -1051.250780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.250780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.250780 (E_RNA) where: Base-Base interactions energy: -750.658 where: short stacking energy: -293.995 Base-Backbone interact. energy: -1.044 local terms energy: -299.548723 where: bonds (distance) C4'-P energy: -53.227 bonds (distance) P-C4' energy: -60.496 flat angles C4'-P-C4' energy: -58.968 flat angles P-C4'-P energy: -40.921 tors. eta vs tors. theta energy: -85.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.028571 Total energy: -943.231139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.231139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.231139 (E_RNA) where: Base-Base interactions energy: -670.599 where: short stacking energy: -266.701 Base-Backbone interact. energy: -0.475 local terms energy: -272.157362 where: bonds (distance) C4'-P energy: -53.272 bonds (distance) P-C4' energy: -55.379 flat angles C4'-P-C4' energy: -56.519 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -73.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.092857 Total energy: -818.491334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.491334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.491334 (E_RNA) where: Base-Base interactions energy: -555.695 where: short stacking energy: -229.163 Base-Backbone interact. energy: -0.479 local terms energy: -262.317018 where: bonds (distance) C4'-P energy: -56.055 bonds (distance) P-C4' energy: -57.497 flat angles C4'-P-C4' energy: -48.996 flat angles P-C4'-P energy: -41.282 tors. eta vs tors. theta energy: -58.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.157143 Total energy: -676.469609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.469609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.469609 (E_RNA) where: Base-Base interactions energy: -442.090 where: short stacking energy: -215.079 Base-Backbone interact. energy: -1.242 local terms energy: -233.137679 where: bonds (distance) C4'-P energy: -50.500 bonds (distance) P-C4' energy: -54.949 flat angles C4'-P-C4' energy: -53.546 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.221429 Total energy: -477.725502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.725502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.725502 (E_RNA) where: Base-Base interactions energy: -284.515 where: short stacking energy: -126.026 Base-Backbone interact. energy: -1.036 local terms energy: -192.287703 where: bonds (distance) C4'-P energy: -49.853 bonds (distance) P-C4' energy: -65.592 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -10.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.285714 Total energy: -473.892944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.892944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.892944 (E_RNA) where: Base-Base interactions energy: -289.134 where: short stacking energy: -133.847 Base-Backbone interact. energy: 0.247 local terms energy: -185.006247 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -60.406 flat angles C4'-P-C4' energy: -52.757 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -16.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -398.982038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.982038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.982038 (E_RNA) where: Base-Base interactions energy: -240.367 where: short stacking energy: -93.623 Base-Backbone interact. energy: -0.458 local terms energy: -158.156313 where: bonds (distance) C4'-P energy: -49.759 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: 1.014 Dist. restrs. and SS energy: 0.000 (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: 457 Temperature: 0.900000 Total energy: -1089.967638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.967638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.967638 (E_RNA) where: Base-Base interactions energy: -797.790 where: short stacking energy: -311.783 Base-Backbone interact. energy: -1.398 local terms energy: -290.779992 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -64.804 flat angles C4'-P-C4' energy: -62.876 flat angles P-C4'-P energy: -44.729 tors. eta vs tors. theta energy: -77.005 Dist. restrs. and SS energy: 0.000 (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: 457 Temperature: 0.964286 Total energy: -1041.104279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.104279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.104279 (E_RNA) where: Base-Base interactions energy: -748.367 where: short stacking energy: -313.827 Base-Backbone interact. energy: 0.119 local terms energy: -292.856189 where: bonds (distance) C4'-P energy: -48.373 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -64.667 flat angles P-C4'-P energy: -41.808 tors. eta vs tors. theta energy: -85.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 457 Temperature: 1.028571 Total energy: -952.369864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.369864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.369864 (E_RNA) where: Base-Base interactions energy: -669.226 where: short stacking energy: -283.132 Base-Backbone interact. energy: 1.024 local terms energy: -284.167589 where: bonds (distance) C4'-P energy: -46.686 bonds (distance) P-C4' energy: -62.157 flat angles C4'-P-C4' energy: -61.032 flat angles P-C4'-P energy: -43.910 tors. eta vs tors. theta energy: -70.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.092857 Total energy: -821.050471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.050471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.050471 (E_RNA) where: Base-Base interactions energy: -564.382 where: short stacking energy: -244.555 Base-Backbone interact. energy: 0.228 local terms energy: -257.232142 where: bonds (distance) C4'-P energy: -52.718 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -59.076 flat angles P-C4'-P energy: -41.188 tors. eta vs tors. theta energy: -56.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.157143 Total energy: -650.541138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.541138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.541138 (E_RNA) where: Base-Base interactions energy: -419.093 where: short stacking energy: -185.319 Base-Backbone interact. energy: -3.154 local terms energy: -228.293606 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -53.907 flat angles P-C4'-P energy: -39.334 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.221429 Total energy: -499.997901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.997901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.997901 (E_RNA) where: Base-Base interactions energy: -315.372 where: short stacking energy: -152.453 Base-Backbone interact. energy: 0.964 local terms energy: -188.034589 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -53.480 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -11.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.445 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.285714 Total energy: -446.476066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.476066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.476066 (E_RNA) where: Base-Base interactions energy: -261.949 where: short stacking energy: -128.359 Base-Backbone interact. energy: -1.777 local terms energy: -182.750901 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -60.354 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -20.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -418.237290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.237290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.237290 (E_RNA) where: Base-Base interactions energy: -251.063 where: short stacking energy: -122.711 Base-Backbone interact. energy: -1.187 local terms energy: -165.987189 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -49.573 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -10.611 Dist. restrs. and SS energy: 0.000 (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: 458 Temperature: 0.900000 Total energy: -1089.516462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.516462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.516462 (E_RNA) where: Base-Base interactions energy: -804.686 where: short stacking energy: -317.414 Base-Backbone interact. energy: 1.808 local terms energy: -286.639006 where: bonds (distance) C4'-P energy: -56.273 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -59.567 flat angles P-C4'-P energy: -43.481 tors. eta vs tors. theta energy: -78.085 Dist. restrs. and SS energy: 0.000 (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: 458 Temperature: 0.964286 Total energy: -1029.330026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.330026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.330026 (E_RNA) where: Base-Base interactions energy: -726.873 where: short stacking energy: -292.939 Base-Backbone interact. energy: -2.864 local terms energy: -299.593003 where: bonds (distance) C4'-P energy: -55.553 bonds (distance) P-C4' energy: -58.453 flat angles C4'-P-C4' energy: -64.471 flat angles P-C4'-P energy: -43.817 tors. eta vs tors. theta energy: -77.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 458 Temperature: 1.028571 Total energy: -926.619815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.619815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.619815 (E_RNA) where: Base-Base interactions energy: -642.132 where: short stacking energy: -273.772 Base-Backbone interact. energy: -1.309 local terms energy: -283.179384 where: bonds (distance) C4'-P energy: -50.056 bonds (distance) P-C4' energy: -51.386 flat angles C4'-P-C4' energy: -62.081 flat angles P-C4'-P energy: -50.032 tors. eta vs tors. theta energy: -69.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.092857 Total energy: -832.310076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.310076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.310076 (E_RNA) where: Base-Base interactions energy: -576.807 where: short stacking energy: -248.288 Base-Backbone interact. energy: -0.906 local terms energy: -255.272760 where: bonds (distance) C4'-P energy: -58.224 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -58.617 flat angles P-C4'-P energy: -41.527 tors. eta vs tors. theta energy: -55.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.157143 Total energy: -655.156776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.156776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.156776 (E_RNA) where: Base-Base interactions energy: -426.836 where: short stacking energy: -200.385 Base-Backbone interact. energy: 2.840 local terms energy: -231.160887 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -56.704 flat angles C4'-P-C4' energy: -53.297 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.221429 Total energy: -501.589510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.589510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.589510 (E_RNA) where: Base-Base interactions energy: -324.763 where: short stacking energy: -146.009 Base-Backbone interact. energy: 1.228 local terms energy: -178.054667 where: bonds (distance) C4'-P energy: -50.314 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -16.983 Dist. restrs. and SS energy: 0.000 (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: 458 Temperature: 1.285714 Total energy: -435.806874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.806874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.806874 (E_RNA) where: Base-Base interactions energy: -254.133 where: short stacking energy: -109.712 Base-Backbone interact. energy: -1.306 local terms energy: -180.367220 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -51.952 flat angles C4'-P-C4' energy: -50.847 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -4.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -404.277428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.277428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.277428 (E_RNA) where: Base-Base interactions energy: -230.222 where: short stacking energy: -125.727 Base-Backbone interact. energy: -2.094 local terms energy: -171.961995 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -54.945 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -11.468 Dist. restrs. and SS energy: 0.000 (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: 459 Temperature: 0.900000 Total energy: -1100.155028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.155028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.155028 (E_RNA) where: Base-Base interactions energy: -791.241 where: short stacking energy: -301.921 Base-Backbone interact. energy: -1.228 local terms energy: -307.685628 where: bonds (distance) C4'-P energy: -53.107 bonds (distance) P-C4' energy: -61.839 flat angles C4'-P-C4' energy: -69.055 flat angles P-C4'-P energy: -46.367 tors. eta vs tors. theta energy: -77.318 Dist. restrs. and SS energy: 0.000 (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: 459 Temperature: 0.964286 Total energy: -1026.377826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.377826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.377826 (E_RNA) where: Base-Base interactions energy: -739.423 where: short stacking energy: -298.191 Base-Backbone interact. energy: -1.611 local terms energy: -285.343913 where: bonds (distance) C4'-P energy: -53.267 bonds (distance) P-C4' energy: -52.938 flat angles C4'-P-C4' energy: -64.560 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -79.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.028571 Total energy: -951.099859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.099859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.099859 (E_RNA) where: Base-Base interactions energy: -671.297 where: short stacking energy: -296.779 Base-Backbone interact. energy: 2.320 local terms energy: -282.122717 where: bonds (distance) C4'-P energy: -47.831 bonds (distance) P-C4' energy: -58.690 flat angles C4'-P-C4' energy: -58.230 flat angles P-C4'-P energy: -45.041 tors. eta vs tors. theta energy: -72.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.092857 Total energy: -789.486015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.486015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.486015 (E_RNA) where: Base-Base interactions energy: -526.211 where: short stacking energy: -232.236 Base-Backbone interact. energy: -0.902 local terms energy: -262.372296 where: bonds (distance) C4'-P energy: -51.104 bonds (distance) P-C4' energy: -61.231 flat angles C4'-P-C4' energy: -56.069 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -59.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.157143 Total energy: -662.390490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.390490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.390490 (E_RNA) where: Base-Base interactions energy: -456.705 where: short stacking energy: -220.650 Base-Backbone interact. energy: 0.244 local terms energy: -205.929110 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -47.748 flat angles P-C4'-P energy: -38.258 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.221429 Total energy: -493.299626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.299626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.299626 (E_RNA) where: Base-Base interactions energy: -314.873 where: short stacking energy: -133.357 Base-Backbone interact. energy: -2.062 local terms energy: -176.364676 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -14.589 Dist. restrs. and SS energy: 0.000 (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: 459 Temperature: 1.285714 Total energy: -428.599227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.599227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.599227 (E_RNA) where: Base-Base interactions energy: -276.475 where: short stacking energy: -113.664 Base-Backbone interact. energy: 1.285 local terms energy: -153.409772 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -57.528 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: 0.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -423.034704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.034704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.034704 (E_RNA) where: Base-Base interactions energy: -250.588 where: short stacking energy: -105.391 Base-Backbone interact. energy: -1.047 local terms energy: -171.399559 where: bonds (distance) C4'-P energy: -49.408 bonds (distance) P-C4' energy: -53.403 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -6.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1092.116586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.116586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.116586 (E_RNA) where: Base-Base interactions energy: -793.273 where: short stacking energy: -310.785 Base-Backbone interact. energy: -1.567 local terms energy: -297.276556 where: bonds (distance) C4'-P energy: -57.298 bonds (distance) P-C4' energy: -58.994 flat angles C4'-P-C4' energy: -62.552 flat angles P-C4'-P energy: -41.615 tors. eta vs tors. theta energy: -76.817 Dist. restrs. and SS energy: 0.000 (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: 460 Temperature: 0.964286 Total energy: -1015.578466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.578466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.578466 (E_RNA) where: Base-Base interactions energy: -720.236 where: short stacking energy: -290.648 Base-Backbone interact. energy: -1.108 local terms energy: -294.234021 where: bonds (distance) C4'-P energy: -52.419 bonds (distance) P-C4' energy: -65.380 flat angles C4'-P-C4' energy: -62.900 flat angles P-C4'-P energy: -41.178 tors. eta vs tors. theta energy: -72.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.028571 Total energy: -953.617434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.617434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.617434 (E_RNA) where: Base-Base interactions energy: -697.496 where: short stacking energy: -297.153 Base-Backbone interact. energy: -2.188 local terms energy: -253.933044 where: bonds (distance) C4'-P energy: -48.478 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -54.226 flat angles P-C4'-P energy: -33.143 tors. eta vs tors. theta energy: -72.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.092857 Total energy: -805.291681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.291681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.291681 (E_RNA) where: Base-Base interactions energy: -561.174 where: short stacking energy: -246.619 Base-Backbone interact. energy: -0.743 local terms energy: -243.374815 where: bonds (distance) C4'-P energy: -50.155 bonds (distance) P-C4' energy: -55.393 flat angles C4'-P-C4' energy: -47.314 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -60.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.157143 Total energy: -644.347037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.347037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.347037 (E_RNA) where: Base-Base interactions energy: -423.813 where: short stacking energy: -193.562 Base-Backbone interact. energy: 3.886 local terms energy: -224.420586 where: bonds (distance) C4'-P energy: -54.738 bonds (distance) P-C4' energy: -56.153 flat angles C4'-P-C4' energy: -52.200 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.221429 Total energy: -534.270034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.270034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.270034 (E_RNA) where: Base-Base interactions energy: -332.571 where: short stacking energy: -153.356 Base-Backbone interact. energy: -1.869 local terms energy: -199.829971 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -49.634 flat angles C4'-P-C4' energy: -56.685 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -20.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.285714 Total energy: -482.427819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.427819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.427819 (E_RNA) where: Base-Base interactions energy: -292.394 where: short stacking energy: -143.636 Base-Backbone interact. energy: 0.868 local terms energy: -190.901827 where: bonds (distance) C4'-P energy: -48.956 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -38.549 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -22.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -390.541351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.541351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.541351 (E_RNA) where: Base-Base interactions energy: -229.629 where: short stacking energy: -95.570 Base-Backbone interact. energy: -1.875 local terms energy: -159.037731 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: 9.401 Dist. restrs. and SS energy: 0.000 (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: 461 Temperature: 0.900000 Total energy: -1093.310769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.310769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.310769 (E_RNA) where: Base-Base interactions energy: -804.939 where: short stacking energy: -319.596 Base-Backbone interact. energy: -1.642 local terms energy: -286.730520 where: bonds (distance) C4'-P energy: -54.000 bonds (distance) P-C4' energy: -50.002 flat angles C4'-P-C4' energy: -59.126 flat angles P-C4'-P energy: -44.078 tors. eta vs tors. theta energy: -79.524 Dist. restrs. and SS energy: 0.000 (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: 461 Temperature: 0.964286 Total energy: -1055.635342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.635342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.635342 (E_RNA) where: Base-Base interactions energy: -752.068 where: short stacking energy: -296.576 Base-Backbone interact. energy: -1.313 local terms energy: -302.253907 where: bonds (distance) C4'-P energy: -57.371 bonds (distance) P-C4' energy: -55.556 flat angles C4'-P-C4' energy: -60.299 flat angles P-C4'-P energy: -50.057 tors. eta vs tors. theta energy: -78.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.028571 Total energy: -942.366995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.366995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.366995 (E_RNA) where: Base-Base interactions energy: -661.438 where: short stacking energy: -288.355 Base-Backbone interact. energy: -2.455 local terms energy: -278.474197 where: bonds (distance) C4'-P energy: -59.185 bonds (distance) P-C4' energy: -57.095 flat angles C4'-P-C4' energy: -58.832 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -74.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.092857 Total energy: -796.375628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.375628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.375628 (E_RNA) where: Base-Base interactions energy: -546.768 where: short stacking energy: -238.760 Base-Backbone interact. energy: 1.428 local terms energy: -251.036131 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -64.380 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -64.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.157143 Total energy: -693.813205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.813205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.813205 (E_RNA) where: Base-Base interactions energy: -451.559 where: short stacking energy: -202.962 Base-Backbone interact. energy: -1.939 local terms energy: -240.315596 where: bonds (distance) C4'-P energy: -56.566 bonds (distance) P-C4' energy: -56.182 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -45.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.221429 Total energy: -510.336930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.336930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.336930 (E_RNA) where: Base-Base interactions energy: -308.027 where: short stacking energy: -142.774 Base-Backbone interact. energy: 0.496 local terms energy: -202.805619 where: bonds (distance) C4'-P energy: -48.041 bonds (distance) P-C4' energy: -49.946 flat angles C4'-P-C4' energy: -49.277 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -21.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.285714 Total energy: -488.512907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.512907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.512907 (E_RNA) where: Base-Base interactions energy: -297.842 where: short stacking energy: -154.722 Base-Backbone interact. energy: 0.648 local terms energy: -191.319154 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -56.932 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -20.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -380.831857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.831857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.831857 (E_RNA) where: Base-Base interactions energy: -220.901 where: short stacking energy: -101.711 Base-Backbone interact. energy: 3.044 local terms energy: -162.975293 where: bonds (distance) C4'-P energy: -48.625 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: 6.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1098.856608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.856608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.856608 (E_RNA) where: Base-Base interactions energy: -803.350 where: short stacking energy: -319.235 Base-Backbone interact. energy: -3.346 local terms energy: -292.160843 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -62.969 flat angles C4'-P-C4' energy: -60.110 flat angles P-C4'-P energy: -43.770 tors. eta vs tors. theta energy: -77.644 Dist. restrs. and SS energy: 0.000 (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: 462 Temperature: 0.964286 Total energy: -1037.165827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.165827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.165827 (E_RNA) where: Base-Base interactions energy: -758.224 where: short stacking energy: -303.620 Base-Backbone interact. energy: 0.329 local terms energy: -279.270864 where: bonds (distance) C4'-P energy: -51.343 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -43.854 tors. eta vs tors. theta energy: -75.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.028571 Total energy: -937.328633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.328633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.328633 (E_RNA) where: Base-Base interactions energy: -665.318 where: short stacking energy: -275.719 Base-Backbone interact. energy: 0.469 local terms energy: -272.480238 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -60.081 flat angles C4'-P-C4' energy: -57.698 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -68.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.092857 Total energy: -827.396296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.396296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.396296 (E_RNA) where: Base-Base interactions energy: -559.434 where: short stacking energy: -245.738 Base-Backbone interact. energy: -0.551 local terms energy: -267.411419 where: bonds (distance) C4'-P energy: -55.342 bonds (distance) P-C4' energy: -48.157 flat angles C4'-P-C4' energy: -65.676 flat angles P-C4'-P energy: -36.001 tors. eta vs tors. theta energy: -62.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.157143 Total energy: -681.100971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.100971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.100971 (E_RNA) where: Base-Base interactions energy: -464.377 where: short stacking energy: -213.763 Base-Backbone interact. energy: 0.536 local terms energy: -217.259929 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -57.177 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -45.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.221429 Total energy: -483.035055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.035055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.035055 (E_RNA) where: Base-Base interactions energy: -287.045 where: short stacking energy: -140.748 Base-Backbone interact. energy: -0.282 local terms energy: -195.707530 where: bonds (distance) C4'-P energy: -56.973 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -37.433 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -30.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.285714 Total energy: -460.734305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.734305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.734305 (E_RNA) where: Base-Base interactions energy: -284.704 where: short stacking energy: -116.484 Base-Backbone interact. energy: 1.088 local terms energy: -177.117938 where: bonds (distance) C4'-P energy: -54.810 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -18.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -379.911874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.911874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.911874 (E_RNA) where: Base-Base interactions energy: -222.894 where: short stacking energy: -91.812 Base-Backbone interact. energy: -1.589 local terms energy: -155.429122 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -53.710 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: 8.022 Dist. restrs. and SS energy: 0.000 (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: 463 Temperature: 0.900000 Total energy: -1130.700625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.700625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.700625 (E_RNA) where: Base-Base interactions energy: -820.928 where: short stacking energy: -319.600 Base-Backbone interact. energy: -3.071 local terms energy: -306.701049 where: bonds (distance) C4'-P energy: -59.289 bonds (distance) P-C4' energy: -52.726 flat angles C4'-P-C4' energy: -64.585 flat angles P-C4'-P energy: -49.646 tors. eta vs tors. theta energy: -80.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.964286 Total energy: -1063.643458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.643458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.643458 (E_RNA) where: Base-Base interactions energy: -772.507 where: short stacking energy: -304.017 Base-Backbone interact. energy: -1.008 local terms energy: -290.128720 where: bonds (distance) C4'-P energy: -63.575 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -63.207 flat angles P-C4'-P energy: -45.920 tors. eta vs tors. theta energy: -75.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.028571 Total energy: -931.058225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.058225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.058225 (E_RNA) where: Base-Base interactions energy: -657.197 where: short stacking energy: -283.454 Base-Backbone interact. energy: -1.575 local terms energy: -272.286024 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -58.362 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -41.405 tors. eta vs tors. theta energy: -72.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.092857 Total energy: -824.702500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.702500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.702500 (E_RNA) where: Base-Base interactions energy: -564.467 where: short stacking energy: -249.993 Base-Backbone interact. energy: 0.417 local terms energy: -260.652992 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -55.311 flat angles C4'-P-C4' energy: -59.220 flat angles P-C4'-P energy: -40.653 tors. eta vs tors. theta energy: -62.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.157143 Total energy: -702.026436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.026436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.026436 (E_RNA) where: Base-Base interactions energy: -469.859 where: short stacking energy: -201.268 Base-Backbone interact. energy: 1.057 local terms energy: -233.225369 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -58.041 flat angles C4'-P-C4' energy: -44.727 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -53.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.221429 Total energy: -511.005277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.005277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.005277 (E_RNA) where: Base-Base interactions energy: -305.590 where: short stacking energy: -138.997 Base-Backbone interact. energy: -0.379 local terms energy: -205.036502 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -53.978 flat angles C4'-P-C4' energy: -48.813 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -27.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.285714 Total energy: -476.281848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.281848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.281848 (E_RNA) where: Base-Base interactions energy: -293.479 where: short stacking energy: -139.089 Base-Backbone interact. energy: -2.054 local terms energy: -180.748173 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -50.013 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -19.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -384.665688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.665688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.665688 (E_RNA) where: Base-Base interactions energy: -222.809 where: short stacking energy: -102.346 Base-Backbone interact. energy: -2.136 local terms energy: -159.720996 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -60.915 flat angles C4'-P-C4' energy: -40.095 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: 3.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1102.504365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.504365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.504365 (E_RNA) where: Base-Base interactions energy: -793.258 where: short stacking energy: -308.136 Base-Backbone interact. energy: -0.708 local terms energy: -308.538775 where: bonds (distance) C4'-P energy: -55.037 bonds (distance) P-C4' energy: -64.175 flat angles C4'-P-C4' energy: -66.089 flat angles P-C4'-P energy: -41.509 tors. eta vs tors. theta energy: -81.730 Dist. restrs. and SS energy: 0.000 (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: 464 Temperature: 0.964286 Total energy: -1035.981794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.981794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.981794 (E_RNA) where: Base-Base interactions energy: -750.079 where: short stacking energy: -296.530 Base-Backbone interact. energy: -1.506 local terms energy: -284.396348 where: bonds (distance) C4'-P energy: -51.057 bonds (distance) P-C4' energy: -51.751 flat angles C4'-P-C4' energy: -60.079 flat angles P-C4'-P energy: -46.485 tors. eta vs tors. theta energy: -75.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.028571 Total energy: -929.841278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.841278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.841278 (E_RNA) where: Base-Base interactions energy: -657.146 where: short stacking energy: -273.918 Base-Backbone interact. energy: 0.191 local terms energy: -272.885531 where: bonds (distance) C4'-P energy: -52.557 bonds (distance) P-C4' energy: -55.218 flat angles C4'-P-C4' energy: -59.491 flat angles P-C4'-P energy: -37.566 tors. eta vs tors. theta energy: -68.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.092857 Total energy: -810.335234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.335234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.335234 (E_RNA) where: Base-Base interactions energy: -567.162 where: short stacking energy: -248.862 Base-Backbone interact. energy: -0.022 local terms energy: -243.151005 where: bonds (distance) C4'-P energy: -52.434 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -56.345 flat angles P-C4'-P energy: -38.317 tors. eta vs tors. theta energy: -56.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.157143 Total energy: -735.035349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.035349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.035349 (E_RNA) where: Base-Base interactions energy: -492.642 where: short stacking energy: -209.284 Base-Backbone interact. energy: -2.299 local terms energy: -240.094984 where: bonds (distance) C4'-P energy: -54.301 bonds (distance) P-C4' energy: -52.863 flat angles C4'-P-C4' energy: -40.788 flat angles P-C4'-P energy: -39.669 tors. eta vs tors. theta energy: -52.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.221429 Total energy: -498.569290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.569290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.569290 (E_RNA) where: Base-Base interactions energy: -301.248 where: short stacking energy: -147.636 Base-Backbone interact. energy: -1.211 local terms energy: -196.110940 where: bonds (distance) C4'-P energy: -53.693 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -22.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.285714 Total energy: -407.920492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.920492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.920492 (E_RNA) where: Base-Base interactions energy: -236.088 where: short stacking energy: -117.709 Base-Backbone interact. energy: 4.510 local terms energy: -176.343058 where: bonds (distance) C4'-P energy: -47.573 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -36.608 tors. eta vs tors. theta energy: 0.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -370.672338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.672338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.672338 (E_RNA) where: Base-Base interactions energy: -213.705 where: short stacking energy: -109.828 Base-Backbone interact. energy: -0.924 local terms energy: -156.044059 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -47.237 flat angles C4'-P-C4' energy: -48.602 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -2.310 Dist. restrs. and SS energy: 0.000 (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: 465 Temperature: 0.900000 Total energy: -1093.896294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.896294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.896294 (E_RNA) where: Base-Base interactions energy: -777.967 where: short stacking energy: -305.868 Base-Backbone interact. energy: -1.798 local terms energy: -314.131346 where: bonds (distance) C4'-P energy: -63.297 bonds (distance) P-C4' energy: -59.507 flat angles C4'-P-C4' energy: -70.424 flat angles P-C4'-P energy: -46.445 tors. eta vs tors. theta energy: -74.459 Dist. restrs. and SS energy: 0.000 (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: 465 Temperature: 0.964286 Total energy: -1034.873943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.873943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.873943 (E_RNA) where: Base-Base interactions energy: -749.982 where: short stacking energy: -296.009 Base-Backbone interact. energy: -0.671 local terms energy: -284.221793 where: bonds (distance) C4'-P energy: -55.473 bonds (distance) P-C4' energy: -57.971 flat angles C4'-P-C4' energy: -53.571 flat angles P-C4'-P energy: -43.281 tors. eta vs tors. theta energy: -73.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.028571 Total energy: -936.260655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.260655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.260655 (E_RNA) where: Base-Base interactions energy: -647.858 where: short stacking energy: -273.717 Base-Backbone interact. energy: -1.124 local terms energy: -287.279071 where: bonds (distance) C4'-P energy: -49.033 bonds (distance) P-C4' energy: -60.107 flat angles C4'-P-C4' energy: -60.267 flat angles P-C4'-P energy: -45.927 tors. eta vs tors. theta energy: -71.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.092857 Total energy: -828.398378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.398378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.398378 (E_RNA) where: Base-Base interactions energy: -573.850 where: short stacking energy: -243.754 Base-Backbone interact. energy: 3.242 local terms energy: -257.790651 where: bonds (distance) C4'-P energy: -51.989 bonds (distance) P-C4' energy: -54.108 flat angles C4'-P-C4' energy: -55.908 flat angles P-C4'-P energy: -36.631 tors. eta vs tors. theta energy: -59.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.157143 Total energy: -705.952492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.952492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.952492 (E_RNA) where: Base-Base interactions energy: -474.946 where: short stacking energy: -207.598 Base-Backbone interact. energy: 2.643 local terms energy: -233.649174 where: bonds (distance) C4'-P energy: -54.619 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -57.895 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.221429 Total energy: -486.115825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.115825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.115825 (E_RNA) where: Base-Base interactions energy: -292.341 where: short stacking energy: -132.098 Base-Backbone interact. energy: 4.304 local terms energy: -198.078799 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -59.069 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -18.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.285714 Total energy: -403.650074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.650074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.650074 (E_RNA) where: Base-Base interactions energy: -230.049 where: short stacking energy: -108.300 Base-Backbone interact. energy: -0.246 local terms energy: -173.355249 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -54.226 flat angles C4'-P-C4' energy: -48.294 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -11.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -399.514505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.514505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.514505 (E_RNA) where: Base-Base interactions energy: -219.681 where: short stacking energy: -103.866 Base-Backbone interact. energy: 3.674 local terms energy: -183.507087 where: bonds (distance) C4'-P energy: -53.444 bonds (distance) P-C4' energy: -60.279 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -6.098 Dist. restrs. and SS energy: 0.000 (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: 466 Temperature: 0.900000 Total energy: -1093.327085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.327085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.327085 (E_RNA) where: Base-Base interactions energy: -788.244 where: short stacking energy: -305.862 Base-Backbone interact. energy: -1.063 local terms energy: -304.019568 where: bonds (distance) C4'-P energy: -53.236 bonds (distance) P-C4' energy: -55.816 flat angles C4'-P-C4' energy: -69.215 flat angles P-C4'-P energy: -46.130 tors. eta vs tors. theta energy: -79.622 Dist. restrs. and SS energy: 0.000 (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: 466 Temperature: 0.964286 Total energy: -1058.175697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.175697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.175697 (E_RNA) where: Base-Base interactions energy: -761.845 where: short stacking energy: -309.047 Base-Backbone interact. energy: -0.219 local terms energy: -296.112433 where: bonds (distance) C4'-P energy: -49.808 bonds (distance) P-C4' energy: -62.524 flat angles C4'-P-C4' energy: -59.501 flat angles P-C4'-P energy: -43.458 tors. eta vs tors. theta energy: -80.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.028571 Total energy: -922.436125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.436125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.436125 (E_RNA) where: Base-Base interactions energy: -654.539 where: short stacking energy: -275.122 Base-Backbone interact. energy: -0.940 local terms energy: -266.956722 where: bonds (distance) C4'-P energy: -52.194 bonds (distance) P-C4' energy: -55.798 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -42.024 tors. eta vs tors. theta energy: -67.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.092857 Total energy: -813.529607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.529607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.529607 (E_RNA) where: Base-Base interactions energy: -561.502 where: short stacking energy: -246.396 Base-Backbone interact. energy: -0.470 local terms energy: -251.557463 where: bonds (distance) C4'-P energy: -48.135 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -59.098 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -63.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.157143 Total energy: -700.046959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.046959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.046959 (E_RNA) where: Base-Base interactions energy: -461.734 where: short stacking energy: -208.533 Base-Backbone interact. energy: -1.010 local terms energy: -237.303273 where: bonds (distance) C4'-P energy: -35.003 bonds (distance) P-C4' energy: -59.292 flat angles C4'-P-C4' energy: -58.308 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.221429 Total energy: -535.542039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.542039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.542039 (E_RNA) where: Base-Base interactions energy: -339.792 where: short stacking energy: -156.947 Base-Backbone interact. energy: -2.816 local terms energy: -192.934262 where: bonds (distance) C4'-P energy: -53.551 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -18.586 Dist. restrs. and SS energy: 0.000 (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: 466 Temperature: 1.285714 Total energy: -412.072732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.072732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.072732 (E_RNA) where: Base-Base interactions energy: -248.610 where: short stacking energy: -121.272 Base-Backbone interact. energy: 4.778 local terms energy: -168.241171 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -50.920 flat angles C4'-P-C4' energy: -51.471 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -4.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -417.817839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.817839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.817839 (E_RNA) where: Base-Base interactions energy: -218.840 where: short stacking energy: -113.124 Base-Backbone interact. energy: 0.129 local terms energy: -199.107017 where: bonds (distance) C4'-P energy: -56.057 bonds (distance) P-C4' energy: -50.869 flat angles C4'-P-C4' energy: -54.647 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -7.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1112.579411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.579411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.579411 (E_RNA) where: Base-Base interactions energy: -801.301 where: short stacking energy: -315.404 Base-Backbone interact. energy: -2.984 local terms energy: -308.293778 where: bonds (distance) C4'-P energy: -57.653 bonds (distance) P-C4' energy: -55.334 flat angles C4'-P-C4' energy: -64.837 flat angles P-C4'-P energy: -51.927 tors. eta vs tors. theta energy: -78.543 Dist. restrs. and SS energy: 0.000 (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: 467 Temperature: 0.964286 Total energy: -1050.992043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.992043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.992043 (E_RNA) where: Base-Base interactions energy: -763.187 where: short stacking energy: -311.932 Base-Backbone interact. energy: -1.013 local terms energy: -286.791793 where: bonds (distance) C4'-P energy: -51.103 bonds (distance) P-C4' energy: -52.529 flat angles C4'-P-C4' energy: -62.978 flat angles P-C4'-P energy: -40.238 tors. eta vs tors. theta energy: -79.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.028571 Total energy: -954.672911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.672911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.672911 (E_RNA) where: Base-Base interactions energy: -668.681 where: short stacking energy: -292.524 Base-Backbone interact. energy: 1.496 local terms energy: -287.487676 where: bonds (distance) C4'-P energy: -55.987 bonds (distance) P-C4' energy: -53.759 flat angles C4'-P-C4' energy: -59.555 flat angles P-C4'-P energy: -43.113 tors. eta vs tors. theta energy: -75.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.092857 Total energy: -812.277501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.277501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.277501 (E_RNA) where: Base-Base interactions energy: -550.060 where: short stacking energy: -230.577 Base-Backbone interact. energy: -0.925 local terms energy: -261.292278 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -58.669 flat angles C4'-P-C4' energy: -50.932 flat angles P-C4'-P energy: -43.086 tors. eta vs tors. theta energy: -60.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.157143 Total energy: -733.587516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.587516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.587516 (E_RNA) where: Base-Base interactions energy: -495.773 where: short stacking energy: -223.609 Base-Backbone interact. energy: 1.152 local terms energy: -238.965938 where: bonds (distance) C4'-P energy: -51.154 bonds (distance) P-C4' energy: -52.479 flat angles C4'-P-C4' energy: -50.268 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.221429 Total energy: -522.295188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.295188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.295188 (E_RNA) where: Base-Base interactions energy: -352.177 where: short stacking energy: -155.429 Base-Backbone interact. energy: 0.140 local terms energy: -170.258349 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -16.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.285714 Total energy: -374.705118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.705118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.705118 (E_RNA) where: Base-Base interactions energy: -233.265 where: short stacking energy: -113.727 Base-Backbone interact. energy: -1.801 local terms energy: -139.639054 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -0.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -391.297739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.297739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.297739 (E_RNA) where: Base-Base interactions energy: -222.744 where: short stacking energy: -107.713 Base-Backbone interact. energy: -1.449 local terms energy: -167.104390 where: bonds (distance) C4'-P energy: -37.076 bonds (distance) P-C4' energy: -52.426 flat angles C4'-P-C4' energy: -50.925 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -6.382 Dist. restrs. and SS energy: 0.000 (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: 468 Temperature: 0.900000 Total energy: -1106.035950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.035950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.035950 (E_RNA) where: Base-Base interactions energy: -808.704 where: short stacking energy: -313.675 Base-Backbone interact. energy: -0.160 local terms energy: -297.172712 where: bonds (distance) C4'-P energy: -55.340 bonds (distance) P-C4' energy: -58.656 flat angles C4'-P-C4' energy: -64.135 flat angles P-C4'-P energy: -43.439 tors. eta vs tors. theta energy: -75.604 Dist. restrs. and SS energy: 0.000 (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: 468 Temperature: 0.964286 Total energy: -1039.882645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.882645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.882645 (E_RNA) where: Base-Base interactions energy: -739.764 where: short stacking energy: -299.490 Base-Backbone interact. energy: -1.000 local terms energy: -299.118900 where: bonds (distance) C4'-P energy: -57.858 bonds (distance) P-C4' energy: -53.739 flat angles C4'-P-C4' energy: -68.544 flat angles P-C4'-P energy: -40.555 tors. eta vs tors. theta energy: -78.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.028571 Total energy: -951.880045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.880045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.880045 (E_RNA) where: Base-Base interactions energy: -664.048 where: short stacking energy: -286.098 Base-Backbone interact. energy: -0.889 local terms energy: -286.942952 where: bonds (distance) C4'-P energy: -54.636 bonds (distance) P-C4' energy: -60.849 flat angles C4'-P-C4' energy: -65.005 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -72.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.092857 Total energy: -828.208831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.208831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.208831 (E_RNA) where: Base-Base interactions energy: -579.777 where: short stacking energy: -255.024 Base-Backbone interact. energy: 0.374 local terms energy: -248.806168 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -54.982 flat angles C4'-P-C4' energy: -59.205 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -62.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.157143 Total energy: -738.999305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.999305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.999305 (E_RNA) where: Base-Base interactions energy: -483.097 where: short stacking energy: -221.993 Base-Backbone interact. energy: -1.015 local terms energy: -254.887435 where: bonds (distance) C4'-P energy: -53.193 bonds (distance) P-C4' energy: -54.723 flat angles C4'-P-C4' energy: -60.161 flat angles P-C4'-P energy: -41.780 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.221429 Total energy: -511.796588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.796588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.796588 (E_RNA) where: Base-Base interactions energy: -336.090 where: short stacking energy: -147.538 Base-Backbone interact. energy: -1.648 local terms energy: -174.059035 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -50.737 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -21.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.285714 Total energy: -388.456596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.456596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.456596 (E_RNA) where: Base-Base interactions energy: -221.487 where: short stacking energy: -112.528 Base-Backbone interact. energy: 3.109 local terms energy: -170.078394 where: bonds (distance) C4'-P energy: -53.541 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -11.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -376.805465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.805465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.805465 (E_RNA) where: Base-Base interactions energy: -242.321 where: short stacking energy: -96.809 Base-Backbone interact. energy: 5.355 local terms energy: -139.839520 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: 10.311 Dist. restrs. and SS energy: 0.000 (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: 469 Temperature: 0.900000 Total energy: -1092.357678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.357678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.357678 (E_RNA) where: Base-Base interactions energy: -799.601 where: short stacking energy: -318.613 Base-Backbone interact. energy: -1.260 local terms energy: -291.496385 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -54.555 flat angles C4'-P-C4' energy: -63.730 flat angles P-C4'-P energy: -51.114 tors. eta vs tors. theta energy: -76.805 Dist. restrs. and SS energy: 0.000 (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: 469 Temperature: 0.964286 Total energy: -1025.272494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.272494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.272494 (E_RNA) where: Base-Base interactions energy: -742.890 where: short stacking energy: -307.812 Base-Backbone interact. energy: -1.592 local terms energy: -280.790754 where: bonds (distance) C4'-P energy: -50.852 bonds (distance) P-C4' energy: -49.345 flat angles C4'-P-C4' energy: -62.034 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -81.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.028571 Total energy: -924.484419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.484419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.484419 (E_RNA) where: Base-Base interactions energy: -657.992 where: short stacking energy: -277.869 Base-Backbone interact. energy: -1.060 local terms energy: -265.432595 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -55.527 flat angles C4'-P-C4' energy: -58.899 flat angles P-C4'-P energy: -39.867 tors. eta vs tors. theta energy: -69.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.092857 Total energy: -815.995693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.995693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.995693 (E_RNA) where: Base-Base interactions energy: -561.495 where: short stacking energy: -232.958 Base-Backbone interact. energy: -0.368 local terms energy: -254.132510 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -52.326 flat angles C4'-P-C4' energy: -61.061 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -56.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.157143 Total energy: -732.281981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.281981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.281981 (E_RNA) where: Base-Base interactions energy: -474.945 where: short stacking energy: -219.855 Base-Backbone interact. energy: 1.535 local terms energy: -258.871657 where: bonds (distance) C4'-P energy: -61.911 bonds (distance) P-C4' energy: -55.042 flat angles C4'-P-C4' energy: -52.544 flat angles P-C4'-P energy: -37.204 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.221429 Total energy: -505.181503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.181503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.181503 (E_RNA) where: Base-Base interactions energy: -312.418 where: short stacking energy: -122.115 Base-Backbone interact. energy: -1.672 local terms energy: -191.091324 where: bonds (distance) C4'-P energy: -51.367 bonds (distance) P-C4' energy: -48.154 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -15.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.285714 Total energy: -415.228725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.228725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.228725 (E_RNA) where: Base-Base interactions energy: -237.161 where: short stacking energy: -135.963 Base-Backbone interact. energy: 1.435 local terms energy: -179.502419 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -51.098 flat angles C4'-P-C4' energy: -41.001 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -22.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -370.595760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.595760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.595760 (E_RNA) where: Base-Base interactions energy: -221.727 where: short stacking energy: -106.520 Base-Backbone interact. energy: 1.482 local terms energy: -150.350474 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -38.710 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -5.465 Dist. restrs. and SS energy: 0.000 (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: 470 Temperature: 0.900000 Total energy: -1112.429713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.429713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.429713 (E_RNA) where: Base-Base interactions energy: -810.040 where: short stacking energy: -315.934 Base-Backbone interact. energy: -2.046 local terms energy: -300.343534 where: bonds (distance) C4'-P energy: -60.311 bonds (distance) P-C4' energy: -56.827 flat angles C4'-P-C4' energy: -68.187 flat angles P-C4'-P energy: -40.546 tors. eta vs tors. theta energy: -74.473 Dist. restrs. and SS energy: 0.000 (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: 470 Temperature: 0.964286 Total energy: -1008.955611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.955611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.955611 (E_RNA) where: Base-Base interactions energy: -718.777 where: short stacking energy: -284.413 Base-Backbone interact. energy: -2.530 local terms energy: -287.648676 where: bonds (distance) C4'-P energy: -50.027 bonds (distance) P-C4' energy: -51.849 flat angles C4'-P-C4' energy: -59.944 flat angles P-C4'-P energy: -47.278 tors. eta vs tors. theta energy: -78.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.028571 Total energy: -933.951277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.951277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.951277 (E_RNA) where: Base-Base interactions energy: -660.350 where: short stacking energy: -279.228 Base-Backbone interact. energy: -1.011 local terms energy: -272.590452 where: bonds (distance) C4'-P energy: -59.856 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -58.118 flat angles P-C4'-P energy: -42.494 tors. eta vs tors. theta energy: -65.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.092857 Total energy: -817.655909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.655909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.655909 (E_RNA) where: Base-Base interactions energy: -550.627 where: short stacking energy: -231.216 Base-Backbone interact. energy: -0.387 local terms energy: -266.641979 where: bonds (distance) C4'-P energy: -53.330 bonds (distance) P-C4' energy: -61.047 flat angles C4'-P-C4' energy: -53.151 flat angles P-C4'-P energy: -38.627 tors. eta vs tors. theta energy: -60.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.157143 Total energy: -736.232000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.232000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.232000 (E_RNA) where: Base-Base interactions energy: -512.490 where: short stacking energy: -217.213 Base-Backbone interact. energy: 1.178 local terms energy: -224.920026 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -50.360 flat angles C4'-P-C4' energy: -51.908 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -44.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.221429 Total energy: -530.906432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.906432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.906432 (E_RNA) where: Base-Base interactions energy: -340.641 where: short stacking energy: -142.704 Base-Backbone interact. energy: -2.035 local terms energy: -188.230603 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -57.281 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -6.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.285714 Total energy: -459.815437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.815437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.815437 (E_RNA) where: Base-Base interactions energy: -248.478 where: short stacking energy: -124.093 Base-Backbone interact. energy: -2.194 local terms energy: -209.143163 where: bonds (distance) C4'-P energy: -51.469 bonds (distance) P-C4' energy: -61.279 flat angles C4'-P-C4' energy: -56.405 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -12.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -403.979665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.979665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.979665 (E_RNA) where: Base-Base interactions energy: -247.875 where: short stacking energy: -129.649 Base-Backbone interact. energy: -1.481 local terms energy: -154.624327 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -46.806 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -9.212 Dist. restrs. and SS energy: 0.000 (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: 471 Temperature: 0.900000 Total energy: -1107.021924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.021924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.021924 (E_RNA) where: Base-Base interactions energy: -822.506 where: short stacking energy: -325.122 Base-Backbone interact. energy: -2.259 local terms energy: -282.256301 where: bonds (distance) C4'-P energy: -50.450 bonds (distance) P-C4' energy: -56.008 flat angles C4'-P-C4' energy: -60.677 flat angles P-C4'-P energy: -40.363 tors. eta vs tors. theta energy: -74.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.964286 Total energy: -1039.416441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.416441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.416441 (E_RNA) where: Base-Base interactions energy: -752.742 where: short stacking energy: -300.150 Base-Backbone interact. energy: -0.776 local terms energy: -285.897857 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -64.444 flat angles C4'-P-C4' energy: -56.989 flat angles P-C4'-P energy: -40.543 tors. eta vs tors. theta energy: -76.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.028571 Total energy: -940.238966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.238966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.238966 (E_RNA) where: Base-Base interactions energy: -663.372 where: short stacking energy: -279.211 Base-Backbone interact. energy: -0.343 local terms energy: -276.524193 where: bonds (distance) C4'-P energy: -54.637 bonds (distance) P-C4' energy: -51.702 flat angles C4'-P-C4' energy: -62.161 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -69.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.092857 Total energy: -840.526095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.526095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.526095 (E_RNA) where: Base-Base interactions energy: -599.221 where: short stacking energy: -258.235 Base-Backbone interact. energy: -0.653 local terms energy: -240.652150 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -51.970 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -63.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.157143 Total energy: -708.622446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.622446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.622446 (E_RNA) where: Base-Base interactions energy: -456.739 where: short stacking energy: -194.447 Base-Backbone interact. energy: -0.418 local terms energy: -251.465719 where: bonds (distance) C4'-P energy: -48.160 bonds (distance) P-C4' energy: -53.864 flat angles C4'-P-C4' energy: -54.901 flat angles P-C4'-P energy: -45.335 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.221429 Total energy: -476.785152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.785152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.785152 (E_RNA) where: Base-Base interactions energy: -294.723 where: short stacking energy: -128.720 Base-Backbone interact. energy: -1.347 local terms energy: -180.715043 where: bonds (distance) C4'-P energy: -57.406 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -12.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.285714 Total energy: -492.109392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.109392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.109392 (E_RNA) where: Base-Base interactions energy: -284.732 where: short stacking energy: -148.427 Base-Backbone interact. energy: -1.047 local terms energy: -206.330867 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -52.226 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -28.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -418.903606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.903606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.903606 (E_RNA) where: Base-Base interactions energy: -255.709 where: short stacking energy: -119.940 Base-Backbone interact. energy: 0.788 local terms energy: -163.982984 where: bonds (distance) C4'-P energy: -48.251 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -12.741 Dist. restrs. and SS energy: 0.000 (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: 472 Temperature: 0.900000 Total energy: -1102.468717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.468717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.468717 (E_RNA) where: Base-Base interactions energy: -792.623 where: short stacking energy: -304.479 Base-Backbone interact. energy: -1.664 local terms energy: -308.181625 where: bonds (distance) C4'-P energy: -56.640 bonds (distance) P-C4' energy: -55.108 flat angles C4'-P-C4' energy: -68.171 flat angles P-C4'-P energy: -50.154 tors. eta vs tors. theta energy: -78.109 Dist. restrs. and SS energy: 0.000 (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: 472 Temperature: 0.964286 Total energy: -1030.928500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.928500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.928500 (E_RNA) where: Base-Base interactions energy: -750.718 where: short stacking energy: -307.298 Base-Backbone interact. energy: -0.035 local terms energy: -280.175741 where: bonds (distance) C4'-P energy: -53.434 bonds (distance) P-C4' energy: -58.043 flat angles C4'-P-C4' energy: -57.469 flat angles P-C4'-P energy: -38.301 tors. eta vs tors. theta energy: -72.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.028571 Total energy: -937.706398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.706398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.706398 (E_RNA) where: Base-Base interactions energy: -673.261 where: short stacking energy: -277.490 Base-Backbone interact. energy: 2.018 local terms energy: -266.462989 where: bonds (distance) C4'-P energy: -53.635 bonds (distance) P-C4' energy: -50.558 flat angles C4'-P-C4' energy: -55.930 flat angles P-C4'-P energy: -38.918 tors. eta vs tors. theta energy: -67.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.092857 Total energy: -837.136965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.136965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.136965 (E_RNA) where: Base-Base interactions energy: -588.248 where: short stacking energy: -242.418 Base-Backbone interact. energy: 1.896 local terms energy: -250.784981 where: bonds (distance) C4'-P energy: -53.871 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -54.506 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -65.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.157143 Total energy: -735.924488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.924488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.924488 (E_RNA) where: Base-Base interactions energy: -498.439 where: short stacking energy: -211.921 Base-Backbone interact. energy: 1.730 local terms energy: -239.215531 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -56.084 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -40.541 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.221429 Total energy: -535.795646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.795646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.795646 (E_RNA) where: Base-Base interactions energy: -338.636 where: short stacking energy: -154.040 Base-Backbone interact. energy: -0.574 local terms energy: -196.586202 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -47.150 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -24.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.285714 Total energy: -474.960068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.960068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.960068 (E_RNA) where: Base-Base interactions energy: -274.924 where: short stacking energy: -150.819 Base-Backbone interact. energy: 0.863 local terms energy: -200.899039 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -52.837 flat angles C4'-P-C4' energy: -48.486 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -25.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -363.633472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.633472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.633472 (E_RNA) where: Base-Base interactions energy: -206.825 where: short stacking energy: -92.372 Base-Backbone interact. energy: -2.374 local terms energy: -154.434026 where: bonds (distance) C4'-P energy: -47.309 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: 3.617 Dist. restrs. and SS energy: 0.000 (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: 473 Temperature: 0.900000 Total energy: -1113.653270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.653270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.653270 (E_RNA) where: Base-Base interactions energy: -810.980 where: short stacking energy: -321.392 Base-Backbone interact. energy: -1.825 local terms energy: -300.848767 where: bonds (distance) C4'-P energy: -60.705 bonds (distance) P-C4' energy: -54.635 flat angles C4'-P-C4' energy: -64.603 flat angles P-C4'-P energy: -41.240 tors. eta vs tors. theta energy: -79.666 Dist. restrs. and SS energy: 0.000 (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: 473 Temperature: 0.964286 Total energy: -1027.236573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.236573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.236573 (E_RNA) where: Base-Base interactions energy: -737.624 where: short stacking energy: -303.419 Base-Backbone interact. energy: 2.148 local terms energy: -291.760987 where: bonds (distance) C4'-P energy: -59.188 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -65.820 flat angles P-C4'-P energy: -43.115 tors. eta vs tors. theta energy: -76.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.028571 Total energy: -938.462014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.462014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.462014 (E_RNA) where: Base-Base interactions energy: -640.842 where: short stacking energy: -271.930 Base-Backbone interact. energy: 0.250 local terms energy: -297.870134 where: bonds (distance) C4'-P energy: -57.182 bonds (distance) P-C4' energy: -59.182 flat angles C4'-P-C4' energy: -65.565 flat angles P-C4'-P energy: -45.243 tors. eta vs tors. theta energy: -70.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 473 Temperature: 1.092857 Total energy: -847.292618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.292618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.292618 (E_RNA) where: Base-Base interactions energy: -587.134 where: short stacking energy: -256.233 Base-Backbone interact. energy: -0.204 local terms energy: -259.955308 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -57.560 flat angles P-C4'-P energy: -38.790 tors. eta vs tors. theta energy: -64.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.157143 Total energy: -703.756100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.756100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.756100 (E_RNA) where: Base-Base interactions energy: -464.375 where: short stacking energy: -210.990 Base-Backbone interact. energy: 0.522 local terms energy: -239.903084 where: bonds (distance) C4'-P energy: -50.620 bonds (distance) P-C4' energy: -50.619 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -61.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.221429 Total energy: -520.482256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.482256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.482256 (E_RNA) where: Base-Base interactions energy: -319.865 where: short stacking energy: -136.161 Base-Backbone interact. energy: -0.690 local terms energy: -199.927016 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -55.116 flat angles C4'-P-C4' energy: -52.711 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -18.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.285714 Total energy: -484.505761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.505761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.505761 (E_RNA) where: Base-Base interactions energy: -293.098 where: short stacking energy: -141.767 Base-Backbone interact. energy: 1.283 local terms energy: -192.690396 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -66.247 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -22.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -356.789987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.789987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.789987 (E_RNA) where: Base-Base interactions energy: -201.465 where: short stacking energy: -103.806 Base-Backbone interact. energy: -2.161 local terms energy: -153.163502 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -50.662 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -1.355 Dist. restrs. and SS energy: 0.000 (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: 474 Temperature: 0.900000 Total energy: -1106.453542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.453542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.453542 (E_RNA) where: Base-Base interactions energy: -808.493 where: short stacking energy: -319.361 Base-Backbone interact. energy: -2.666 local terms energy: -295.294785 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -56.854 flat angles C4'-P-C4' energy: -67.684 flat angles P-C4'-P energy: -44.534 tors. eta vs tors. theta energy: -81.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.964286 Total energy: -1036.449577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.449577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.449577 (E_RNA) where: Base-Base interactions energy: -733.291 where: short stacking energy: -295.266 Base-Backbone interact. energy: -0.694 local terms energy: -302.464620 where: bonds (distance) C4'-P energy: -51.666 bonds (distance) P-C4' energy: -67.063 flat angles C4'-P-C4' energy: -65.781 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -84.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.028571 Total energy: -991.430057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.430057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.430057 (E_RNA) where: Base-Base interactions energy: -708.306 where: short stacking energy: -297.008 Base-Backbone interact. energy: -1.050 local terms energy: -282.074250 where: bonds (distance) C4'-P energy: -59.396 bonds (distance) P-C4' energy: -60.899 flat angles C4'-P-C4' energy: -55.870 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -68.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.092857 Total energy: -806.567618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.567618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.567618 (E_RNA) where: Base-Base interactions energy: -557.567 where: short stacking energy: -242.523 Base-Backbone interact. energy: 0.186 local terms energy: -249.186839 where: bonds (distance) C4'-P energy: -54.207 bonds (distance) P-C4' energy: -49.019 flat angles C4'-P-C4' energy: -54.515 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -61.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.157143 Total energy: -729.371625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.371625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.371625 (E_RNA) where: Base-Base interactions energy: -472.890 where: short stacking energy: -207.252 Base-Backbone interact. energy: -0.216 local terms energy: -256.264986 where: bonds (distance) C4'-P energy: -57.262 bonds (distance) P-C4' energy: -55.080 flat angles C4'-P-C4' energy: -49.430 flat angles P-C4'-P energy: -43.595 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.221429 Total energy: -506.833258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.833258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.833258 (E_RNA) where: Base-Base interactions energy: -307.858 where: short stacking energy: -152.081 Base-Backbone interact. energy: 0.866 local terms energy: -199.841258 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -58.680 flat angles C4'-P-C4' energy: -49.824 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -24.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.285714 Total energy: -494.115071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.115071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.115071 (E_RNA) where: Base-Base interactions energy: -302.981 where: short stacking energy: -128.308 Base-Backbone interact. energy: -1.349 local terms energy: -189.785472 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -51.883 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -27.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -357.132793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.132793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.132793 (E_RNA) where: Base-Base interactions energy: -193.138 where: short stacking energy: -97.260 Base-Backbone interact. energy: -0.762 local terms energy: -163.232425 where: bonds (distance) C4'-P energy: -53.495 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: 2.334 Dist. restrs. and SS energy: 0.000 (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: 475 Temperature: 0.900000 Total energy: -1104.258534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.258534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.258534 (E_RNA) where: Base-Base interactions energy: -804.773 where: short stacking energy: -307.373 Base-Backbone interact. energy: -0.925 local terms energy: -298.560268 where: bonds (distance) C4'-P energy: -54.955 bonds (distance) P-C4' energy: -55.467 flat angles C4'-P-C4' energy: -61.599 flat angles P-C4'-P energy: -45.435 tors. eta vs tors. theta energy: -81.104 Dist. restrs. and SS energy: 0.000 (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: 475 Temperature: 0.964286 Total energy: -1042.012755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.012755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.012755 (E_RNA) where: Base-Base interactions energy: -740.199 where: short stacking energy: -294.889 Base-Backbone interact. energy: -2.229 local terms energy: -299.585076 where: bonds (distance) C4'-P energy: -51.880 bonds (distance) P-C4' energy: -60.692 flat angles C4'-P-C4' energy: -65.968 flat angles P-C4'-P energy: -44.173 tors. eta vs tors. theta energy: -76.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.028571 Total energy: -929.992479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.992479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.992479 (E_RNA) where: Base-Base interactions energy: -648.545 where: short stacking energy: -258.739 Base-Backbone interact. energy: -1.466 local terms energy: -279.982221 where: bonds (distance) C4'-P energy: -61.984 bonds (distance) P-C4' energy: -53.603 flat angles C4'-P-C4' energy: -64.828 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -63.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.092857 Total energy: -766.952226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.952226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.952226 (E_RNA) where: Base-Base interactions energy: -531.276 where: short stacking energy: -229.721 Base-Backbone interact. energy: -0.963 local terms energy: -234.713399 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -47.179 flat angles C4'-P-C4' energy: -56.593 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 475 Temperature: 1.157143 Total energy: -736.902032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.902032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.902032 (E_RNA) where: Base-Base interactions energy: -513.592 where: short stacking energy: -228.532 Base-Backbone interact. energy: 1.716 local terms energy: -225.026498 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -57.326 flat angles P-C4'-P energy: -34.259 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.221429 Total energy: -501.365824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.365824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.365824 (E_RNA) where: Base-Base interactions energy: -306.843 where: short stacking energy: -151.903 Base-Backbone interact. energy: -0.931 local terms energy: -193.591349 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -51.845 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -28.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.285714 Total energy: -453.848202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.848202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.848202 (E_RNA) where: Base-Base interactions energy: -263.861 where: short stacking energy: -104.980 Base-Backbone interact. energy: 0.774 local terms energy: -190.760356 where: bonds (distance) C4'-P energy: -56.763 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -56.660 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -6.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -346.570865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.570865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.570865 (E_RNA) where: Base-Base interactions energy: -209.822 where: short stacking energy: -87.436 Base-Backbone interact. energy: -1.723 local terms energy: -135.026438 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -2.001 Dist. restrs. and SS energy: 0.000 (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: 476 Temperature: 0.900000 Total energy: -1106.846958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.846958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.846958 (E_RNA) where: Base-Base interactions energy: -803.982 where: short stacking energy: -311.449 Base-Backbone interact. energy: -1.770 local terms energy: -301.095219 where: bonds (distance) C4'-P energy: -58.839 bonds (distance) P-C4' energy: -57.241 flat angles C4'-P-C4' energy: -58.994 flat angles P-C4'-P energy: -47.994 tors. eta vs tors. theta energy: -78.027 Dist. restrs. and SS energy: 0.000 (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: 476 Temperature: 0.964286 Total energy: -1038.611371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.611371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.611371 (E_RNA) where: Base-Base interactions energy: -743.105 where: short stacking energy: -293.599 Base-Backbone interact. energy: -1.760 local terms energy: -293.745488 where: bonds (distance) C4'-P energy: -52.297 bonds (distance) P-C4' energy: -52.899 flat angles C4'-P-C4' energy: -67.083 flat angles P-C4'-P energy: -44.006 tors. eta vs tors. theta energy: -77.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.028571 Total energy: -927.173103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.173103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.173103 (E_RNA) where: Base-Base interactions energy: -648.715 where: short stacking energy: -263.859 Base-Backbone interact. energy: -1.243 local terms energy: -277.215354 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -55.551 flat angles C4'-P-C4' energy: -64.427 flat angles P-C4'-P energy: -43.102 tors. eta vs tors. theta energy: -67.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.092857 Total energy: -806.232599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.232599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.232599 (E_RNA) where: Base-Base interactions energy: -561.188 where: short stacking energy: -233.087 Base-Backbone interact. energy: -1.590 local terms energy: -243.454732 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -54.563 flat angles P-C4'-P energy: -39.866 tors. eta vs tors. theta energy: -61.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.157143 Total energy: -725.168322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.168322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.168322 (E_RNA) where: Base-Base interactions energy: -492.657 where: short stacking energy: -208.310 Base-Backbone interact. energy: 2.383 local terms energy: -234.894205 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -56.085 flat angles C4'-P-C4' energy: -50.831 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.221429 Total energy: -529.180901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.180901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.180901 (E_RNA) where: Base-Base interactions energy: -301.173 where: short stacking energy: -138.855 Base-Backbone interact. energy: -2.189 local terms energy: -225.818740 where: bonds (distance) C4'-P energy: -53.570 bonds (distance) P-C4' energy: -55.922 flat angles C4'-P-C4' energy: -53.458 flat angles P-C4'-P energy: -42.733 tors. eta vs tors. theta energy: -20.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.285714 Total energy: -455.487369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.487369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.487369 (E_RNA) where: Base-Base interactions energy: -278.984 where: short stacking energy: -118.368 Base-Backbone interact. energy: -1.152 local terms energy: -175.350963 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -52.178 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -0.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -386.237129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.237129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.237129 (E_RNA) where: Base-Base interactions energy: -225.712 where: short stacking energy: -111.022 Base-Backbone interact. energy: -1.677 local terms energy: -158.848265 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -49.260 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: 2.328 Dist. restrs. and SS energy: 0.000 (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: 477 Temperature: 0.900000 Total energy: -1106.771169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.771169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.771169 (E_RNA) where: Base-Base interactions energy: -807.696 where: short stacking energy: -315.331 Base-Backbone interact. energy: -2.121 local terms energy: -296.953869 where: bonds (distance) C4'-P energy: -48.520 bonds (distance) P-C4' energy: -63.070 flat angles C4'-P-C4' energy: -62.378 flat angles P-C4'-P energy: -47.747 tors. eta vs tors. theta energy: -75.239 Dist. restrs. and SS energy: 0.000 (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: 477 Temperature: 0.964286 Total energy: -1057.568293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.568293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.568293 (E_RNA) where: Base-Base interactions energy: -761.581 where: short stacking energy: -299.676 Base-Backbone interact. energy: -3.425 local terms energy: -292.561913 where: bonds (distance) C4'-P energy: -55.582 bonds (distance) P-C4' energy: -61.512 flat angles C4'-P-C4' energy: -61.572 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -80.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.028571 Total energy: -927.592903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.592903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.592903 (E_RNA) where: Base-Base interactions energy: -653.143 where: short stacking energy: -262.635 Base-Backbone interact. energy: -0.456 local terms energy: -273.993057 where: bonds (distance) C4'-P energy: -55.980 bonds (distance) P-C4' energy: -60.065 flat angles C4'-P-C4' energy: -61.758 flat angles P-C4'-P energy: -35.340 tors. eta vs tors. theta energy: -60.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.092857 Total energy: -830.472559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.472559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.472559 (E_RNA) where: Base-Base interactions energy: -573.795 where: short stacking energy: -238.024 Base-Backbone interact. energy: 0.293 local terms energy: -256.970191 where: bonds (distance) C4'-P energy: -56.973 bonds (distance) P-C4' energy: -49.643 flat angles C4'-P-C4' energy: -52.922 flat angles P-C4'-P energy: -42.806 tors. eta vs tors. theta energy: -54.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.157143 Total energy: -726.505258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.505258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.505258 (E_RNA) where: Base-Base interactions energy: -490.097 where: short stacking energy: -217.818 Base-Backbone interact. energy: 3.555 local terms energy: -239.963234 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -57.090 flat angles C4'-P-C4' energy: -56.296 flat angles P-C4'-P energy: -36.918 tors. eta vs tors. theta energy: -44.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.221429 Total energy: -517.264259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.264259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.264259 (E_RNA) where: Base-Base interactions energy: -326.693 where: short stacking energy: -146.670 Base-Backbone interact. energy: -0.080 local terms energy: -190.491588 where: bonds (distance) C4'-P energy: -48.954 bonds (distance) P-C4' energy: -61.577 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -20.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.285714 Total energy: -395.413353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.413353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.413353 (E_RNA) where: Base-Base interactions energy: -230.043 where: short stacking energy: -80.826 Base-Backbone interact. energy: -0.774 local terms energy: -164.595752 where: bonds (distance) C4'-P energy: -46.587 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -40.257 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: 6.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -373.479839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.479839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.479839 (E_RNA) where: Base-Base interactions energy: -208.130 where: short stacking energy: -112.085 Base-Backbone interact. energy: -1.983 local terms energy: -163.367143 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -45.706 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -5.988 Dist. restrs. and SS energy: 0.000 (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: 478 Temperature: 0.900000 Total energy: -1118.952940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.952940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.952940 (E_RNA) where: Base-Base interactions energy: -814.245 where: short stacking energy: -319.728 Base-Backbone interact. energy: -2.215 local terms energy: -302.493127 where: bonds (distance) C4'-P energy: -57.906 bonds (distance) P-C4' energy: -55.831 flat angles C4'-P-C4' energy: -64.702 flat angles P-C4'-P energy: -44.339 tors. eta vs tors. theta energy: -79.714 Dist. restrs. and SS energy: 0.000 (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: 478 Temperature: 0.964286 Total energy: -1055.577142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.577142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.577142 (E_RNA) where: Base-Base interactions energy: -753.765 where: short stacking energy: -286.822 Base-Backbone interact. energy: -2.973 local terms energy: -298.839470 where: bonds (distance) C4'-P energy: -55.479 bonds (distance) P-C4' energy: -58.358 flat angles C4'-P-C4' energy: -64.169 flat angles P-C4'-P energy: -45.153 tors. eta vs tors. theta energy: -75.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.028571 Total energy: -896.698038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.698038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.698038 (E_RNA) where: Base-Base interactions energy: -614.757 where: short stacking energy: -242.806 Base-Backbone interact. energy: -0.700 local terms energy: -281.241105 where: bonds (distance) C4'-P energy: -59.669 bonds (distance) P-C4' energy: -59.095 flat angles C4'-P-C4' energy: -57.032 flat angles P-C4'-P energy: -43.052 tors. eta vs tors. theta energy: -62.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.092857 Total energy: -837.499438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.499438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.499438 (E_RNA) where: Base-Base interactions energy: -589.626 where: short stacking energy: -259.269 Base-Backbone interact. energy: -1.088 local terms energy: -246.784819 where: bonds (distance) C4'-P energy: -49.801 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -66.991 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -60.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.157143 Total energy: -691.568425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.568425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.568425 (E_RNA) where: Base-Base interactions energy: -455.468 where: short stacking energy: -190.845 Base-Backbone interact. energy: -1.343 local terms energy: -234.757554 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -54.381 flat angles P-C4'-P energy: -38.539 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.221429 Total energy: -520.719514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.719514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.719514 (E_RNA) where: Base-Base interactions energy: -324.339 where: short stacking energy: -155.080 Base-Backbone interact. energy: -2.171 local terms energy: -194.209136 where: bonds (distance) C4'-P energy: -55.243 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -19.725 Dist. restrs. and SS energy: 0.000 (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: 478 Temperature: 1.285714 Total energy: -413.835815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.835815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.835815 (E_RNA) where: Base-Base interactions energy: -237.738 where: short stacking energy: -132.598 Base-Backbone interact. energy: 3.868 local terms energy: -179.965279 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -42.024 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -18.374 Dist. restrs. and SS energy: 0.000 (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: 478 Temperature: 1.350000 Total energy: -429.292528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.292528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.292528 (E_RNA) where: Base-Base interactions energy: -252.712 where: short stacking energy: -119.686 Base-Backbone interact. energy: -1.460 local terms energy: -175.120498 where: bonds (distance) C4'-P energy: -53.752 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -6.604 Dist. restrs. and SS energy: 0.000 (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: 479 Temperature: 0.900000 Total energy: -1105.451639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.451639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.451639 (E_RNA) where: Base-Base interactions energy: -812.541 where: short stacking energy: -304.061 Base-Backbone interact. energy: -1.326 local terms energy: -291.585086 where: bonds (distance) C4'-P energy: -57.525 bonds (distance) P-C4' energy: -51.306 flat angles C4'-P-C4' energy: -58.036 flat angles P-C4'-P energy: -43.744 tors. eta vs tors. theta energy: -80.975 Dist. restrs. and SS energy: 0.000 (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: 479 Temperature: 0.964286 Total energy: -1034.232465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.232465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.232465 (E_RNA) where: Base-Base interactions energy: -744.910 where: short stacking energy: -289.315 Base-Backbone interact. energy: -1.085 local terms energy: -288.237087 where: bonds (distance) C4'-P energy: -58.291 bonds (distance) P-C4' energy: -55.311 flat angles C4'-P-C4' energy: -55.570 flat angles P-C4'-P energy: -42.821 tors. eta vs tors. theta energy: -76.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 479 Temperature: 1.028571 Total energy: -899.082817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.082817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.082817 (E_RNA) where: Base-Base interactions energy: -620.269 where: short stacking energy: -250.311 Base-Backbone interact. energy: -0.651 local terms energy: -278.163122 where: bonds (distance) C4'-P energy: -55.428 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -60.711 flat angles P-C4'-P energy: -50.437 tors. eta vs tors. theta energy: -64.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.092857 Total energy: -831.314674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.314674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.314674 (E_RNA) where: Base-Base interactions energy: -564.011 where: short stacking energy: -238.221 Base-Backbone interact. energy: -0.859 local terms energy: -266.444294 where: bonds (distance) C4'-P energy: -54.084 bonds (distance) P-C4' energy: -59.229 flat angles C4'-P-C4' energy: -50.980 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -66.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.157143 Total energy: -731.166558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.166558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.166558 (E_RNA) where: Base-Base interactions energy: -494.707 where: short stacking energy: -226.890 Base-Backbone interact. energy: 6.705 local terms energy: -243.163976 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -52.035 flat angles C4'-P-C4' energy: -50.952 flat angles P-C4'-P energy: -35.729 tors. eta vs tors. theta energy: -57.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.221429 Total energy: -537.156334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.156334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.156334 (E_RNA) where: Base-Base interactions energy: -332.061 where: short stacking energy: -156.139 Base-Backbone interact. energy: -1.178 local terms energy: -203.917522 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -53.124 flat angles C4'-P-C4' energy: -52.872 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -26.094 Dist. restrs. and SS energy: 0.000 (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: 479 Temperature: 1.285714 Total energy: -399.474353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.474353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.474353 (E_RNA) where: Base-Base interactions energy: -220.278 where: short stacking energy: -105.241 Base-Backbone interact. energy: 2.141 local terms energy: -181.337850 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -55.334 flat angles C4'-P-C4' energy: -52.091 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -2.925 Dist. restrs. and SS energy: 0.000 (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: 479 Temperature: 1.350000 Total energy: -445.536207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.536207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.536207 (E_RNA) where: Base-Base interactions energy: -266.698 where: short stacking energy: -125.379 Base-Backbone interact. energy: 3.558 local terms energy: -182.395809 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -49.399 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -11.483 Dist. restrs. and SS energy: 0.000 (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: 480 Temperature: 0.900000 Total energy: -1119.646158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.646158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.646158 (E_RNA) where: Base-Base interactions energy: -809.420 where: short stacking energy: -320.292 Base-Backbone interact. energy: -1.533 local terms energy: -308.692526 where: bonds (distance) C4'-P energy: -61.455 bonds (distance) P-C4' energy: -51.384 flat angles C4'-P-C4' energy: -67.226 flat angles P-C4'-P energy: -49.878 tors. eta vs tors. theta energy: -78.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.964286 Total energy: -1042.202900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.202900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.202900 (E_RNA) where: Base-Base interactions energy: -734.574 where: short stacking energy: -289.784 Base-Backbone interact. energy: -1.422 local terms energy: -306.206911 where: bonds (distance) C4'-P energy: -62.522 bonds (distance) P-C4' energy: -55.703 flat angles C4'-P-C4' energy: -66.334 flat angles P-C4'-P energy: -45.208 tors. eta vs tors. theta energy: -76.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 480 Temperature: 1.028571 Total energy: -914.436870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.436870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.436870 (E_RNA) where: Base-Base interactions energy: -636.777 where: short stacking energy: -266.452 Base-Backbone interact. energy: -0.761 local terms energy: -276.898810 where: bonds (distance) C4'-P energy: -54.434 bonds (distance) P-C4' energy: -51.458 flat angles C4'-P-C4' energy: -65.261 flat angles P-C4'-P energy: -42.364 tors. eta vs tors. theta energy: -63.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.092857 Total energy: -827.873298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.873298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.873298 (E_RNA) where: Base-Base interactions energy: -599.522 where: short stacking energy: -246.658 Base-Backbone interact. energy: -1.376 local terms energy: -226.975358 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -57.087 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -56.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.157143 Total energy: -717.403238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.403238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.403238 (E_RNA) where: Base-Base interactions energy: -482.380 where: short stacking energy: -216.890 Base-Backbone interact. energy: 5.222 local terms energy: -240.246044 where: bonds (distance) C4'-P energy: -50.409 bonds (distance) P-C4' energy: -57.966 flat angles C4'-P-C4' energy: -48.978 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -54.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.221429 Total energy: -477.013035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.013035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.013035 (E_RNA) where: Base-Base interactions energy: -288.956 where: short stacking energy: -140.117 Base-Backbone interact. energy: 2.483 local terms energy: -190.540703 where: bonds (distance) C4'-P energy: -60.962 bonds (distance) P-C4' energy: -51.677 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -6.700 Dist. restrs. and SS energy: 0.000 (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: 480 Temperature: 1.285714 Total energy: -412.483260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.483260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.483260 (E_RNA) where: Base-Base interactions energy: -230.234 where: short stacking energy: -122.789 Base-Backbone interact. energy: -0.518 local terms energy: -181.730693 where: bonds (distance) C4'-P energy: -47.649 bonds (distance) P-C4' energy: -51.804 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -14.677 Dist. restrs. and SS energy: 0.000 (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: 480 Temperature: 1.350000 Total energy: -400.621952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.621952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.621952 (E_RNA) where: Base-Base interactions energy: -241.214 where: short stacking energy: -120.489 Base-Backbone interact. energy: -0.867 local terms energy: -158.541161 where: bonds (distance) C4'-P energy: -44.757 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -12.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1105.344045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.344045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.344045 (E_RNA) where: Base-Base interactions energy: -802.030 where: short stacking energy: -322.540 Base-Backbone interact. energy: -0.800 local terms energy: -302.513174 where: bonds (distance) C4'-P energy: -59.183 bonds (distance) P-C4' energy: -53.051 flat angles C4'-P-C4' energy: -62.105 flat angles P-C4'-P energy: -48.007 tors. eta vs tors. theta energy: -80.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.964286 Total energy: -1027.493141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.493141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.493141 (E_RNA) where: Base-Base interactions energy: -742.316 where: short stacking energy: -290.923 Base-Backbone interact. energy: -0.298 local terms energy: -284.879190 where: bonds (distance) C4'-P energy: -49.543 bonds (distance) P-C4' energy: -53.799 flat angles C4'-P-C4' energy: -66.102 flat angles P-C4'-P energy: -40.946 tors. eta vs tors. theta energy: -74.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.028571 Total energy: -920.205389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.205389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.205389 (E_RNA) where: Base-Base interactions energy: -625.716 where: short stacking energy: -253.182 Base-Backbone interact. energy: -0.682 local terms energy: -293.807434 where: bonds (distance) C4'-P energy: -52.323 bonds (distance) P-C4' energy: -65.713 flat angles C4'-P-C4' energy: -59.446 flat angles P-C4'-P energy: -45.678 tors. eta vs tors. theta energy: -70.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.092857 Total energy: -869.003009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.003009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.003009 (E_RNA) where: Base-Base interactions energy: -597.325 where: short stacking energy: -248.972 Base-Backbone interact. energy: -2.011 local terms energy: -269.667476 where: bonds (distance) C4'-P energy: -54.539 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -64.068 flat angles P-C4'-P energy: -43.784 tors. eta vs tors. theta energy: -59.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.157143 Total energy: -731.101856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.101856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.101856 (E_RNA) where: Base-Base interactions energy: -499.042 where: short stacking energy: -208.800 Base-Backbone interact. energy: 0.602 local terms energy: -232.661867 where: bonds (distance) C4'-P energy: -54.593 bonds (distance) P-C4' energy: -53.826 flat angles C4'-P-C4' energy: -54.022 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.221429 Total energy: -470.150175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.150175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.150175 (E_RNA) where: Base-Base interactions energy: -271.945 where: short stacking energy: -150.142 Base-Backbone interact. energy: -0.944 local terms energy: -197.261305 where: bonds (distance) C4'-P energy: -50.082 bonds (distance) P-C4' energy: -49.180 flat angles C4'-P-C4' energy: -53.878 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -13.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.285714 Total energy: -422.147139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.147139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.147139 (E_RNA) where: Base-Base interactions energy: -233.576 where: short stacking energy: -106.745 Base-Backbone interact. energy: 0.567 local terms energy: -189.137511 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -57.922 flat angles C4'-P-C4' energy: -53.166 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -3.719 Dist. restrs. and SS energy: 0.000 (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: 481 Temperature: 1.350000 Total energy: -420.891507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.891507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.891507 (E_RNA) where: Base-Base interactions energy: -272.396 where: short stacking energy: -112.161 Base-Backbone interact. energy: -0.921 local terms energy: -147.574872 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -0.441 Dist. restrs. and SS energy: 0.000 (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: 482 Temperature: 0.900000 Total energy: -1123.840330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.840330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.840330 (E_RNA) where: Base-Base interactions energy: -826.616 where: short stacking energy: -329.079 Base-Backbone interact. energy: -0.966 local terms energy: -296.258217 where: bonds (distance) C4'-P energy: -52.928 bonds (distance) P-C4' energy: -62.132 flat angles C4'-P-C4' energy: -59.551 flat angles P-C4'-P energy: -43.579 tors. eta vs tors. theta energy: -78.068 Dist. restrs. and SS energy: 0.000 (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: 482 Temperature: 0.964286 Total energy: -1054.498789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.498789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.498789 (E_RNA) where: Base-Base interactions energy: -762.702 where: short stacking energy: -299.191 Base-Backbone interact. energy: 0.815 local terms energy: -292.611785 where: bonds (distance) C4'-P energy: -56.332 bonds (distance) P-C4' energy: -51.388 flat angles C4'-P-C4' energy: -63.431 flat angles P-C4'-P energy: -36.951 tors. eta vs tors. theta energy: -84.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.028571 Total energy: -944.635010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.635010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.635010 (E_RNA) where: Base-Base interactions energy: -664.770 where: short stacking energy: -274.005 Base-Backbone interact. energy: -1.494 local terms energy: -278.371148 where: bonds (distance) C4'-P energy: -57.826 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -63.034 flat angles P-C4'-P energy: -42.393 tors. eta vs tors. theta energy: -69.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.092857 Total energy: -850.684759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.684759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.684759 (E_RNA) where: Base-Base interactions energy: -580.269 where: short stacking energy: -248.254 Base-Backbone interact. energy: -2.344 local terms energy: -268.071767 where: bonds (distance) C4'-P energy: -47.515 bonds (distance) P-C4' energy: -61.511 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -40.495 tors. eta vs tors. theta energy: -65.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.157143 Total energy: -736.601583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.601583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.601583 (E_RNA) where: Base-Base interactions energy: -482.254 where: short stacking energy: -216.781 Base-Backbone interact. energy: -0.952 local terms energy: -253.395385 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -62.136 flat angles C4'-P-C4' energy: -58.644 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -54.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.221429 Total energy: -504.032245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.032245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.032245 (E_RNA) where: Base-Base interactions energy: -312.896 where: short stacking energy: -159.545 Base-Backbone interact. energy: 4.077 local terms energy: -195.213322 where: bonds (distance) C4'-P energy: -52.132 bonds (distance) P-C4' energy: -58.866 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -26.487 Dist. restrs. and SS energy: 0.000 (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: 482 Temperature: 1.285714 Total energy: -447.295904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.295904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.295904 (E_RNA) where: Base-Base interactions energy: -274.445 where: short stacking energy: -130.951 Base-Backbone interact. energy: 0.280 local terms energy: -173.130548 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -51.470 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -11.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -331.006752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.006752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.006752 (E_RNA) where: Base-Base interactions energy: -172.969 where: short stacking energy: -73.830 Base-Backbone interact. energy: 1.768 local terms energy: -159.806624 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -56.545 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: 12.882 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: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1093.495366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.495366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.495366 (E_RNA) where: Base-Base interactions energy: -795.700 where: short stacking energy: -311.249 Base-Backbone interact. energy: -1.187 local terms energy: -296.609004 where: bonds (distance) C4'-P energy: -55.655 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -68.017 flat angles P-C4'-P energy: -41.782 tors. eta vs tors. theta energy: -80.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 483 Temperature: 0.964286 Total energy: -1056.844968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.844968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.844968 (E_RNA) where: Base-Base interactions energy: -761.854 where: short stacking energy: -298.771 Base-Backbone interact. energy: -1.683 local terms energy: -293.307891 where: bonds (distance) C4'-P energy: -56.215 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -65.696 flat angles P-C4'-P energy: -39.406 tors. eta vs tors. theta energy: -79.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 483 Temperature: 1.028571 Total energy: -926.246076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.246076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.246076 (E_RNA) where: Base-Base interactions energy: -652.724 where: short stacking energy: -259.599 Base-Backbone interact. energy: 1.155 local terms energy: -274.676623 where: bonds (distance) C4'-P energy: -46.851 bonds (distance) P-C4' energy: -66.815 flat angles C4'-P-C4' energy: -54.273 flat angles P-C4'-P energy: -43.639 tors. eta vs tors. theta energy: -63.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.092857 Total energy: -848.224961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.224961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.224961 (E_RNA) where: Base-Base interactions energy: -592.597 where: short stacking energy: -247.096 Base-Backbone interact. energy: -0.790 local terms energy: -254.838399 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -55.897 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -41.776 tors. eta vs tors. theta energy: -64.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 483 Temperature: 1.157143 Total energy: -724.979939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.979939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.979939 (E_RNA) where: Base-Base interactions energy: -483.592 where: short stacking energy: -222.595 Base-Backbone interact. energy: -0.274 local terms energy: -241.113173 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -54.764 flat angles C4'-P-C4' energy: -52.956 flat angles P-C4'-P energy: -38.953 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 483 Temperature: 1.221429 Total energy: -470.065115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.065115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.065115 (E_RNA) where: Base-Base interactions energy: -290.858 where: short stacking energy: -144.199 Base-Backbone interact. energy: -1.222 local terms energy: -177.985566 where: bonds (distance) C4'-P energy: -47.717 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -20.407 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: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.285714 Total energy: -450.174498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.174498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.174498 (E_RNA) where: Base-Base interactions energy: -287.221 where: short stacking energy: -132.168 Base-Backbone interact. energy: 0.404 local terms energy: -163.357612 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -51.725 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -14.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -318.144387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.144387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.144387 (E_RNA) where: Base-Base interactions energy: -164.243 where: short stacking energy: -93.785 Base-Backbone interact. energy: -0.634 local terms energy: -153.266878 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -3.842 Dist. restrs. and SS energy: 0.000 (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: 484 Temperature: 0.900000 Total energy: -1122.590489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.590489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.590489 (E_RNA) where: Base-Base interactions energy: -814.087 where: short stacking energy: -314.962 Base-Backbone interact. energy: -2.067 local terms energy: -306.436788 where: bonds (distance) C4'-P energy: -55.943 bonds (distance) P-C4' energy: -60.746 flat angles C4'-P-C4' energy: -61.105 flat angles P-C4'-P energy: -47.981 tors. eta vs tors. theta energy: -80.662 Dist. restrs. and SS energy: 0.000 (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: 484 Temperature: 0.964286 Total energy: -1056.563885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.563885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.563885 (E_RNA) where: Base-Base interactions energy: -763.165 where: short stacking energy: -307.313 Base-Backbone interact. energy: -1.054 local terms energy: -292.344898 where: bonds (distance) C4'-P energy: -53.044 bonds (distance) P-C4' energy: -54.016 flat angles C4'-P-C4' energy: -63.396 flat angles P-C4'-P energy: -40.266 tors. eta vs tors. theta energy: -81.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 484 Temperature: 1.028571 Total energy: -921.039900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.039900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.039900 (E_RNA) where: Base-Base interactions energy: -644.712 where: short stacking energy: -248.758 Base-Backbone interact. energy: -0.675 local terms energy: -275.652474 where: bonds (distance) C4'-P energy: -60.923 bonds (distance) P-C4' energy: -55.681 flat angles C4'-P-C4' energy: -59.795 flat angles P-C4'-P energy: -41.157 tors. eta vs tors. theta energy: -58.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.092857 Total energy: -857.770351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.770351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.770351 (E_RNA) where: Base-Base interactions energy: -601.026 where: short stacking energy: -253.908 Base-Backbone interact. energy: -0.920 local terms energy: -255.824733 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -57.155 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -73.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.157143 Total energy: -748.950929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.950929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.950929 (E_RNA) where: Base-Base interactions energy: -495.954 where: short stacking energy: -218.161 Base-Backbone interact. energy: 0.638 local terms energy: -253.634346 where: bonds (distance) C4'-P energy: -48.394 bonds (distance) P-C4' energy: -52.890 flat angles C4'-P-C4' energy: -55.622 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -59.685 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 484 Temperature: 1.221429 Total energy: -477.288436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.288436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.288436 (E_RNA) where: Base-Base interactions energy: -294.216 where: short stacking energy: -143.743 Base-Backbone interact. energy: -2.027 local terms energy: -181.045034 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -26.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.285714 Total energy: -428.055331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.055331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.055331 (E_RNA) where: Base-Base interactions energy: -245.282 where: short stacking energy: -115.086 Base-Backbone interact. energy: 0.810 local terms energy: -183.583449 where: bonds (distance) C4'-P energy: -53.625 bonds (distance) P-C4' energy: -51.537 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -14.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -328.663967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.663967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.663967 (E_RNA) where: Base-Base interactions energy: -170.868 where: short stacking energy: -98.869 Base-Backbone interact. energy: -1.249 local terms energy: -156.546417 where: bonds (distance) C4'-P energy: -54.822 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -42.555 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: 10.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1104.629068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.629068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.629068 (E_RNA) where: Base-Base interactions energy: -803.192 where: short stacking energy: -315.395 Base-Backbone interact. energy: -1.562 local terms energy: -299.875483 where: bonds (distance) C4'-P energy: -53.516 bonds (distance) P-C4' energy: -59.534 flat angles C4'-P-C4' energy: -62.266 flat angles P-C4'-P energy: -47.865 tors. eta vs tors. theta energy: -76.693 Dist. restrs. and SS energy: 0.000 (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: 485 Temperature: 0.964286 Total energy: -1067.273976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.273976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.273976 (E_RNA) where: Base-Base interactions energy: -779.783 where: short stacking energy: -303.166 Base-Backbone interact. energy: 1.139 local terms energy: -288.630493 where: bonds (distance) C4'-P energy: -54.351 bonds (distance) P-C4' energy: -58.567 flat angles C4'-P-C4' energy: -63.835 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -80.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 485 Temperature: 1.028571 Total energy: -907.968668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.968668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.968668 (E_RNA) where: Base-Base interactions energy: -632.374 where: short stacking energy: -264.900 Base-Backbone interact. energy: -3.084 local terms energy: -272.510492 where: bonds (distance) C4'-P energy: -52.567 bonds (distance) P-C4' energy: -60.135 flat angles C4'-P-C4' energy: -57.034 flat angles P-C4'-P energy: -38.248 tors. eta vs tors. theta energy: -64.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.092857 Total energy: -853.174454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.174454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.174454 (E_RNA) where: Base-Base interactions energy: -599.100 where: short stacking energy: -256.694 Base-Backbone interact. energy: -2.085 local terms energy: -251.988747 where: bonds (distance) C4'-P energy: -50.312 bonds (distance) P-C4' energy: -49.459 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -71.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.157143 Total energy: -721.953295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.953295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.953295 (E_RNA) where: Base-Base interactions energy: -468.366 where: short stacking energy: -223.571 Base-Backbone interact. energy: -0.584 local terms energy: -253.003331 where: bonds (distance) C4'-P energy: -51.291 bonds (distance) P-C4' energy: -54.536 flat angles C4'-P-C4' energy: -64.487 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.221429 Total energy: -425.539926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.539926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.539926 (E_RNA) where: Base-Base interactions energy: -241.662 where: short stacking energy: -109.122 Base-Backbone interact. energy: -1.207 local terms energy: -182.670535 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -63.620 flat angles C4'-P-C4' energy: -49.638 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -6.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.285714 Total energy: -416.473717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.473717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.473717 (E_RNA) where: Base-Base interactions energy: -244.947 where: short stacking energy: -121.729 Base-Backbone interact. energy: 2.212 local terms energy: -173.738710 where: bonds (distance) C4'-P energy: -46.471 bonds (distance) P-C4' energy: -48.761 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -14.697 Dist. restrs. and SS energy: 0.000 (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: 485 Temperature: 1.350000 Total energy: -324.468020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.468020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.468020 (E_RNA) where: Base-Base interactions energy: -156.660 where: short stacking energy: -77.363 Base-Backbone interact. energy: 1.508 local terms energy: -169.316431 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -5.592 Dist. restrs. and SS energy: 0.000 (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: 486 Temperature: 0.900000 Total energy: -1109.667301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.667301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.667301 (E_RNA) where: Base-Base interactions energy: -809.712 where: short stacking energy: -307.625 Base-Backbone interact. energy: -2.526 local terms energy: -297.429910 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -63.424 flat angles C4'-P-C4' energy: -65.656 flat angles P-C4'-P energy: -42.866 tors. eta vs tors. theta energy: -81.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.964286 Total energy: -1037.717734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.717734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.717734 (E_RNA) where: Base-Base interactions energy: -752.194 where: short stacking energy: -298.925 Base-Backbone interact. energy: 3.786 local terms energy: -289.308838 where: bonds (distance) C4'-P energy: -62.174 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -55.849 flat angles P-C4'-P energy: -42.093 tors. eta vs tors. theta energy: -80.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.028571 Total energy: -877.355652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.355652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.355652 (E_RNA) where: Base-Base interactions energy: -620.259 where: short stacking energy: -241.188 Base-Backbone interact. energy: 0.334 local terms energy: -257.430928 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -41.002 tors. eta vs tors. theta energy: -65.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.092857 Total energy: -860.868358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.868358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.868358 (E_RNA) where: Base-Base interactions energy: -595.412 where: short stacking energy: -254.754 Base-Backbone interact. energy: -1.643 local terms energy: -263.813536 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -50.866 flat angles C4'-P-C4' energy: -58.001 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -70.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.157143 Total energy: -717.627344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.627344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.627344 (E_RNA) where: Base-Base interactions energy: -496.499 where: short stacking energy: -228.429 Base-Backbone interact. energy: -1.420 local terms energy: -219.708610 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -51.576 flat angles C4'-P-C4' energy: -60.495 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 486 Temperature: 1.221429 Total energy: -451.078313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.078313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.078313 (E_RNA) where: Base-Base interactions energy: -254.982 where: short stacking energy: -133.276 Base-Backbone interact. energy: -1.189 local terms energy: -194.907337 where: bonds (distance) C4'-P energy: -51.720 bonds (distance) P-C4' energy: -52.803 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -18.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.285714 Total energy: -407.813530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.813530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.813530 (E_RNA) where: Base-Base interactions energy: -224.709 where: short stacking energy: -108.274 Base-Backbone interact. energy: 2.037 local terms energy: -185.140734 where: bonds (distance) C4'-P energy: -51.776 bonds (distance) P-C4' energy: -54.897 flat angles C4'-P-C4' energy: -39.055 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -6.050 Dist. restrs. and SS energy: 0.000 (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: 486 Temperature: 1.350000 Total energy: -347.458406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.458406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.458406 (E_RNA) where: Base-Base interactions energy: -178.165 where: short stacking energy: -96.317 Base-Backbone interact. energy: -0.713 local terms energy: -168.580641 where: bonds (distance) C4'-P energy: -44.513 bonds (distance) P-C4' energy: -54.059 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -5.079 Dist. restrs. and SS energy: 0.000 (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: 487 Temperature: 0.900000 Total energy: -1119.337648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.337648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.337648 (E_RNA) where: Base-Base interactions energy: -812.850 where: short stacking energy: -321.066 Base-Backbone interact. energy: -1.006 local terms energy: -305.481240 where: bonds (distance) C4'-P energy: -55.376 bonds (distance) P-C4' energy: -61.926 flat angles C4'-P-C4' energy: -64.050 flat angles P-C4'-P energy: -42.502 tors. eta vs tors. theta energy: -81.627 Dist. restrs. and SS energy: 0.000 (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: 487 Temperature: 0.964286 Total energy: -1055.986099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.986099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.986099 (E_RNA) where: Base-Base interactions energy: -752.885 where: short stacking energy: -299.107 Base-Backbone interact. energy: -0.208 local terms energy: -302.892968 where: bonds (distance) C4'-P energy: -65.078 bonds (distance) P-C4' energy: -56.714 flat angles C4'-P-C4' energy: -59.445 flat angles P-C4'-P energy: -41.316 tors. eta vs tors. theta energy: -80.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.028571 Total energy: -900.674754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.674754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.674754 (E_RNA) where: Base-Base interactions energy: -632.760 where: short stacking energy: -251.771 Base-Backbone interact. energy: -1.331 local terms energy: -266.583706 where: bonds (distance) C4'-P energy: -58.693 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -57.050 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -67.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.092857 Total energy: -834.514238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.514238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.514238 (E_RNA) where: Base-Base interactions energy: -583.027 where: short stacking energy: -237.183 Base-Backbone interact. energy: -0.989 local terms energy: -250.498242 where: bonds (distance) C4'-P energy: -50.534 bonds (distance) P-C4' energy: -58.655 flat angles C4'-P-C4' energy: -52.698 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -59.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.157143 Total energy: -725.501087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.501087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.501087 (E_RNA) where: Base-Base interactions energy: -484.346 where: short stacking energy: -223.830 Base-Backbone interact. energy: -1.321 local terms energy: -239.834562 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -62.704 flat angles C4'-P-C4' energy: -54.256 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 487 Temperature: 1.221429 Total energy: -459.089697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.089697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.089697 (E_RNA) where: Base-Base interactions energy: -269.286 where: short stacking energy: -142.410 Base-Backbone interact. energy: -1.300 local terms energy: -188.504259 where: bonds (distance) C4'-P energy: -46.763 bonds (distance) P-C4' energy: -49.915 flat angles C4'-P-C4' energy: -51.717 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -12.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.285714 Total energy: -424.457562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.457562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.457562 (E_RNA) where: Base-Base interactions energy: -245.788 where: short stacking energy: -120.914 Base-Backbone interact. energy: 0.721 local terms energy: -179.389823 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -44.809 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -38.815 tors. eta vs tors. theta energy: -4.402 Dist. restrs. and SS energy: 0.000 (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: 487 Temperature: 1.350000 Total energy: -349.426626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.426626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.426626 (E_RNA) where: Base-Base interactions energy: -160.912 where: short stacking energy: -108.302 Base-Backbone interact. energy: 0.884 local terms energy: -189.399318 where: bonds (distance) C4'-P energy: -49.530 bonds (distance) P-C4' energy: -57.434 flat angles C4'-P-C4' energy: -51.509 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -10.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1111.409485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.409485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.409485 (E_RNA) where: Base-Base interactions energy: -807.593 where: short stacking energy: -318.242 Base-Backbone interact. energy: -2.629 local terms energy: -301.187064 where: bonds (distance) C4'-P energy: -51.067 bonds (distance) P-C4' energy: -63.420 flat angles C4'-P-C4' energy: -63.032 flat angles P-C4'-P energy: -43.040 tors. eta vs tors. theta energy: -80.628 Dist. restrs. and SS energy: 0.000 (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: 488 Temperature: 0.964286 Total energy: -1047.286870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.286870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.286870 (E_RNA) where: Base-Base interactions energy: -757.493 where: short stacking energy: -304.942 Base-Backbone interact. energy: -0.968 local terms energy: -288.825363 where: bonds (distance) C4'-P energy: -53.644 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -70.906 flat angles P-C4'-P energy: -40.168 tors. eta vs tors. theta energy: -75.533 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: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.028571 Total energy: -919.584383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.584383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.584383 (E_RNA) where: Base-Base interactions energy: -651.267 where: short stacking energy: -269.181 Base-Backbone interact. energy: -0.999 local terms energy: -267.318906 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -53.282 flat angles C4'-P-C4' energy: -63.665 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -67.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.092857 Total energy: -851.048202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.048202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.048202 (E_RNA) where: Base-Base interactions energy: -590.657 where: short stacking energy: -261.432 Base-Backbone interact. energy: -0.419 local terms energy: -259.972133 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -54.634 flat angles C4'-P-C4' energy: -61.507 flat angles P-C4'-P energy: -41.778 tors. eta vs tors. theta energy: -58.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.157143 Total energy: -732.862896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.862896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.862896 (E_RNA) where: Base-Base interactions energy: -500.024 where: short stacking energy: -222.715 Base-Backbone interact. energy: -0.609 local terms energy: -232.229836 where: bonds (distance) C4'-P energy: -54.558 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -52.302 Dist. restrs. and SS energy: 0.000 (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: 2 ===================================== Write number: 488 Temperature: 1.221429 Total energy: -463.900429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.900429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.900429 (E_RNA) where: Base-Base interactions energy: -264.729 where: short stacking energy: -139.214 Base-Backbone interact. energy: 0.493 local terms energy: -199.664373 where: bonds (distance) C4'-P energy: -57.679 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -25.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.285714 Total energy: -443.720311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.720311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.720311 (E_RNA) where: Base-Base interactions energy: -270.849 where: short stacking energy: -125.870 Base-Backbone interact. energy: -2.467 local terms energy: -170.403592 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -56.214 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -13.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -313.378453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.378453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.378453 (E_RNA) where: Base-Base interactions energy: -176.069 where: short stacking energy: -100.706 Base-Backbone interact. energy: 1.611 local terms energy: -138.920913 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -0.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1102.388482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.388482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.388482 (E_RNA) where: Base-Base interactions energy: -803.405 where: short stacking energy: -317.371 Base-Backbone interact. energy: -2.649 local terms energy: -296.334532 where: bonds (distance) C4'-P energy: -57.087 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -63.967 flat angles P-C4'-P energy: -42.664 tors. eta vs tors. theta energy: -83.667 Dist. restrs. and SS energy: 0.000 (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: 489 Temperature: 0.964286 Total energy: -1039.182114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.182114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.182114 (E_RNA) where: Base-Base interactions energy: -753.715 where: short stacking energy: -302.018 Base-Backbone interact. energy: -1.047 local terms energy: -284.419886 where: bonds (distance) C4'-P energy: -58.562 bonds (distance) P-C4' energy: -52.440 flat angles C4'-P-C4' energy: -53.227 flat angles P-C4'-P energy: -40.874 tors. eta vs tors. theta energy: -79.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 489 Temperature: 1.028571 Total energy: -915.611072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.611072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.611072 (E_RNA) where: Base-Base interactions energy: -628.014 where: short stacking energy: -258.355 Base-Backbone interact. energy: -0.596 local terms energy: -287.001027 where: bonds (distance) C4'-P energy: -57.248 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -68.874 flat angles P-C4'-P energy: -46.636 tors. eta vs tors. theta energy: -68.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.092857 Total energy: -848.962994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.962994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.962994 (E_RNA) where: Base-Base interactions energy: -577.551 where: short stacking energy: -245.957 Base-Backbone interact. energy: -1.301 local terms energy: -270.110291 where: bonds (distance) C4'-P energy: -52.179 bonds (distance) P-C4' energy: -60.662 flat angles C4'-P-C4' energy: -61.390 flat angles P-C4'-P energy: -35.590 tors. eta vs tors. theta energy: -60.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.157143 Total energy: -726.811621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.811621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.811621 (E_RNA) where: Base-Base interactions energy: -486.359 where: short stacking energy: -206.704 Base-Backbone interact. energy: 0.023 local terms energy: -240.476380 where: bonds (distance) C4'-P energy: -53.106 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -53.490 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.221429 Total energy: -478.818985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.818985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.818985 (E_RNA) where: Base-Base interactions energy: -275.742 where: short stacking energy: -156.338 Base-Backbone interact. energy: 0.091 local terms energy: -203.167600 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -49.336 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -37.274 tors. eta vs tors. theta energy: -32.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.285714 Total energy: -427.951906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.951906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.951906 (E_RNA) where: Base-Base interactions energy: -247.531 where: short stacking energy: -120.125 Base-Backbone interact. energy: -3.027 local terms energy: -177.393957 where: bonds (distance) C4'-P energy: -54.528 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -7.220 Dist. restrs. and SS energy: 0.000 (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: 489 Temperature: 1.350000 Total energy: -338.201357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.201357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.201357 (E_RNA) where: Base-Base interactions energy: -184.102 where: short stacking energy: -80.734 Base-Backbone interact. energy: 2.133 local terms energy: -156.232113 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -54.253 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: 6.788 Dist. restrs. and SS energy: 0.000 (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: 490 Temperature: 0.900000 Total energy: -1119.527255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.527255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.527255 (E_RNA) where: Base-Base interactions energy: -814.257 where: short stacking energy: -318.564 Base-Backbone interact. energy: -1.283 local terms energy: -303.986703 where: bonds (distance) C4'-P energy: -56.376 bonds (distance) P-C4' energy: -54.421 flat angles C4'-P-C4' energy: -60.820 flat angles P-C4'-P energy: -51.107 tors. eta vs tors. theta energy: -81.262 Dist. restrs. and SS energy: 0.000 (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: 490 Temperature: 0.964286 Total energy: -1030.792613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.792613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.792613 (E_RNA) where: Base-Base interactions energy: -745.576 where: short stacking energy: -294.302 Base-Backbone interact. energy: 1.398 local terms energy: -286.614005 where: bonds (distance) C4'-P energy: -53.525 bonds (distance) P-C4' energy: -52.574 flat angles C4'-P-C4' energy: -59.371 flat angles P-C4'-P energy: -39.435 tors. eta vs tors. theta energy: -81.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 490 Temperature: 1.028571 Total energy: -926.034272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.034272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.034272 (E_RNA) where: Base-Base interactions energy: -661.402 where: short stacking energy: -268.507 Base-Backbone interact. energy: -0.310 local terms energy: -264.321895 where: bonds (distance) C4'-P energy: -59.538 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -68.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.092857 Total energy: -816.639543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.639543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.639543 (E_RNA) where: Base-Base interactions energy: -568.964 where: short stacking energy: -232.070 Base-Backbone interact. energy: 1.764 local terms energy: -249.440295 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -63.702 flat angles C4'-P-C4' energy: -52.140 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -56.533 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: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.157143 Total energy: -708.385082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.385082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.385082 (E_RNA) where: Base-Base interactions energy: -489.145 where: short stacking energy: -217.890 Base-Backbone interact. energy: 0.642 local terms energy: -219.882422 where: bonds (distance) C4'-P energy: -53.142 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -51.252 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.221429 Total energy: -471.355807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.355807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.355807 (E_RNA) where: Base-Base interactions energy: -267.495 where: short stacking energy: -124.480 Base-Backbone interact. energy: -0.756 local terms energy: -203.104897 where: bonds (distance) C4'-P energy: -55.949 bonds (distance) P-C4' energy: -55.309 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -18.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 490 Temperature: 1.285714 Total energy: -389.501161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.501161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.501161 (E_RNA) where: Base-Base interactions energy: -216.952 where: short stacking energy: -132.618 Base-Backbone interact. energy: -1.145 local terms energy: -171.403771 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -16.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -395.328081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.328081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.328081 (E_RNA) where: Base-Base interactions energy: -245.862 where: short stacking energy: -100.364 Base-Backbone interact. energy: 0.501 local terms energy: -149.966682 where: bonds (distance) C4'-P energy: -52.688 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -4.137 Dist. restrs. and SS energy: 0.000 (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: 491 Temperature: 0.900000 Total energy: -1106.998992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.998992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.998992 (E_RNA) where: Base-Base interactions energy: -806.782 where: short stacking energy: -319.599 Base-Backbone interact. energy: -1.247 local terms energy: -298.970077 where: bonds (distance) C4'-P energy: -48.349 bonds (distance) P-C4' energy: -58.525 flat angles C4'-P-C4' energy: -66.940 flat angles P-C4'-P energy: -46.834 tors. eta vs tors. theta energy: -78.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 491 Temperature: 0.964286 Total energy: -1034.672760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.672760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.672760 (E_RNA) where: Base-Base interactions energy: -727.732 where: short stacking energy: -287.973 Base-Backbone interact. energy: -0.094 local terms energy: -306.846810 where: bonds (distance) C4'-P energy: -64.418 bonds (distance) P-C4' energy: -61.568 flat angles C4'-P-C4' energy: -63.802 flat angles P-C4'-P energy: -40.113 tors. eta vs tors. theta energy: -76.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.028571 Total energy: -922.318359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.318359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.318359 (E_RNA) where: Base-Base interactions energy: -649.508 where: short stacking energy: -264.778 Base-Backbone interact. energy: 0.505 local terms energy: -273.315053 where: bonds (distance) C4'-P energy: -53.433 bonds (distance) P-C4' energy: -52.678 flat angles C4'-P-C4' energy: -54.170 flat angles P-C4'-P energy: -44.985 tors. eta vs tors. theta energy: -68.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.092857 Total energy: -840.633156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.633156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.633156 (E_RNA) where: Base-Base interactions energy: -567.687 where: short stacking energy: -243.270 Base-Backbone interact. energy: -0.406 local terms energy: -272.540417 where: bonds (distance) C4'-P energy: -60.079 bonds (distance) P-C4' energy: -54.501 flat angles C4'-P-C4' energy: -55.975 flat angles P-C4'-P energy: -39.386 tors. eta vs tors. theta energy: -62.599 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: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.157143 Total energy: -699.170866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.170866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.170866 (E_RNA) where: Base-Base interactions energy: -456.461 where: short stacking energy: -183.333 Base-Backbone interact. energy: -0.034 local terms energy: -242.675344 where: bonds (distance) C4'-P energy: -53.406 bonds (distance) P-C4' energy: -55.947 flat angles C4'-P-C4' energy: -57.384 flat angles P-C4'-P energy: -38.817 tors. eta vs tors. theta energy: -37.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.221429 Total energy: -517.393057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.393057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.393057 (E_RNA) where: Base-Base interactions energy: -297.493 where: short stacking energy: -142.012 Base-Backbone interact. energy: 1.527 local terms energy: -221.427537 where: bonds (distance) C4'-P energy: -55.533 bonds (distance) P-C4' energy: -70.096 flat angles C4'-P-C4' energy: -49.722 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -25.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 491 Temperature: 1.285714 Total energy: -362.036750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.036750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.036750 (E_RNA) where: Base-Base interactions energy: -197.696 where: short stacking energy: -111.872 Base-Backbone interact. energy: -0.707 local terms energy: -163.633641 where: bonds (distance) C4'-P energy: -39.060 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -49.878 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: 1.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -438.420565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.420565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.420565 (E_RNA) where: Base-Base interactions energy: -257.046 where: short stacking energy: -120.993 Base-Backbone interact. energy: -0.156 local terms energy: -181.218627 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -48.186 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -14.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1109.025582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.025582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.025582 (E_RNA) where: Base-Base interactions energy: -820.149 where: short stacking energy: -322.071 Base-Backbone interact. energy: -1.539 local terms energy: -287.337578 where: bonds (distance) C4'-P energy: -52.315 bonds (distance) P-C4' energy: -52.165 flat angles C4'-P-C4' energy: -64.260 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -80.401 Dist. restrs. and SS energy: 0.000 (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: 492 Temperature: 0.964286 Total energy: -1035.112863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.112863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.112863 (E_RNA) where: Base-Base interactions energy: -747.733 where: short stacking energy: -295.080 Base-Backbone interact. energy: -0.400 local terms energy: -286.980048 where: bonds (distance) C4'-P energy: -53.844 bonds (distance) P-C4' energy: -55.051 flat angles C4'-P-C4' energy: -60.882 flat angles P-C4'-P energy: -42.053 tors. eta vs tors. theta energy: -75.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 492 Temperature: 1.028571 Total energy: -917.618558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.618558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.618558 (E_RNA) where: Base-Base interactions energy: -642.860 where: short stacking energy: -271.708 Base-Backbone interact. energy: -0.678 local terms energy: -274.080672 where: bonds (distance) C4'-P energy: -63.182 bonds (distance) P-C4' energy: -56.030 flat angles C4'-P-C4' energy: -61.185 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -69.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.092857 Total energy: -832.446429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.446429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.446429 (E_RNA) where: Base-Base interactions energy: -561.010 where: short stacking energy: -224.453 Base-Backbone interact. energy: -0.923 local terms energy: -270.513941 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -68.794 flat angles P-C4'-P energy: -42.442 tors. eta vs tors. theta energy: -58.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.157143 Total energy: -701.990988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.990988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.990988 (E_RNA) where: Base-Base interactions energy: -475.856 where: short stacking energy: -214.197 Base-Backbone interact. energy: 0.691 local terms energy: -226.826115 where: bonds (distance) C4'-P energy: -47.185 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -50.796 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -47.997 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: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.221429 Total energy: -518.846953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.846953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.846953 (E_RNA) where: Base-Base interactions energy: -326.886 where: short stacking energy: -152.932 Base-Backbone interact. energy: 2.285 local terms energy: -194.246022 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -56.400 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -24.541 Dist. restrs. and SS energy: 0.000 (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: 492 Temperature: 1.285714 Total energy: -406.333788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.333788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.333788 (E_RNA) where: Base-Base interactions energy: -245.622 where: short stacking energy: -138.733 Base-Backbone interact. energy: 1.864 local terms energy: -162.574864 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -49.403 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -8.752 Dist. restrs. and SS energy: 0.000 (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: 492 Temperature: 1.350000 Total energy: -340.735600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.735600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.735600 (E_RNA) where: Base-Base interactions energy: -185.868 where: short stacking energy: -90.138 Base-Backbone interact. energy: -1.273 local terms energy: -153.593891 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -41.359 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -0.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1110.913190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.913190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.913190 (E_RNA) where: Base-Base interactions energy: -798.413 where: short stacking energy: -316.927 Base-Backbone interact. energy: -2.212 local terms energy: -310.288484 where: bonds (distance) C4'-P energy: -57.077 bonds (distance) P-C4' energy: -55.609 flat angles C4'-P-C4' energy: -66.911 flat angles P-C4'-P energy: -46.048 tors. eta vs tors. theta energy: -84.642 Dist. restrs. and SS energy: 0.000 (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: 493 Temperature: 0.964286 Total energy: -1041.924045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.924045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.924045 (E_RNA) where: Base-Base interactions energy: -736.638 where: short stacking energy: -294.919 Base-Backbone interact. energy: -0.124 local terms energy: -305.161751 where: bonds (distance) C4'-P energy: -60.356 bonds (distance) P-C4' energy: -55.299 flat angles C4'-P-C4' energy: -66.901 flat angles P-C4'-P energy: -44.315 tors. eta vs tors. theta energy: -78.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 493 Temperature: 1.028571 Total energy: -940.795088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.795088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.795088 (E_RNA) where: Base-Base interactions energy: -666.446 where: short stacking energy: -278.805 Base-Backbone interact. energy: 0.177 local terms energy: -274.525955 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -63.787 flat angles C4'-P-C4' energy: -52.531 flat angles P-C4'-P energy: -44.755 tors. eta vs tors. theta energy: -68.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 493 Temperature: 1.092857 Total energy: -814.294240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.294240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.294240 (E_RNA) where: Base-Base interactions energy: -557.142 where: short stacking energy: -226.415 Base-Backbone interact. energy: -0.750 local terms energy: -256.402574 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -54.580 flat angles C4'-P-C4' energy: -61.178 flat angles P-C4'-P energy: -39.975 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 493 Temperature: 1.157143 Total energy: -733.344856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.344856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.344856 (E_RNA) where: Base-Base interactions energy: -488.258 where: short stacking energy: -204.660 Base-Backbone interact. energy: 1.808 local terms energy: -246.894946 where: bonds (distance) C4'-P energy: -48.354 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -65.695 flat angles P-C4'-P energy: -38.918 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.221429 Total energy: -502.132006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.132006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.132006 (E_RNA) where: Base-Base interactions energy: -311.487 where: short stacking energy: -150.575 Base-Backbone interact. energy: -0.690 local terms energy: -189.954856 where: bonds (distance) C4'-P energy: -54.019 bonds (distance) P-C4' energy: -51.468 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -20.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.285714 Total energy: -386.725641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.725641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.725641 (E_RNA) where: Base-Base interactions energy: -228.766 where: short stacking energy: -113.134 Base-Backbone interact. energy: 1.070 local terms energy: -159.029612 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -51.583 flat angles C4'-P-C4' energy: -40.615 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -2.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -356.685220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.685220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.685220 (E_RNA) where: Base-Base interactions energy: -203.186 where: short stacking energy: -107.689 Base-Backbone interact. energy: 3.255 local terms energy: -156.754808 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -53.621 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: 3.350 Dist. restrs. and SS energy: 0.000 (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: 494 Temperature: 0.900000 Total energy: -1088.940048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.940048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.940048 (E_RNA) where: Base-Base interactions energy: -793.124 where: short stacking energy: -311.923 Base-Backbone interact. energy: -2.657 local terms energy: -293.158845 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -51.779 flat angles C4'-P-C4' energy: -64.275 flat angles P-C4'-P energy: -48.342 tors. eta vs tors. theta energy: -84.438 Dist. restrs. and SS energy: 0.000 (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: 494 Temperature: 0.964286 Total energy: -1060.620550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.620550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.620550 (E_RNA) where: Base-Base interactions energy: -762.596 where: short stacking energy: -297.292 Base-Backbone interact. energy: -1.359 local terms energy: -296.665588 where: bonds (distance) C4'-P energy: -56.509 bonds (distance) P-C4' energy: -58.714 flat angles C4'-P-C4' energy: -64.228 flat angles P-C4'-P energy: -41.895 tors. eta vs tors. theta energy: -75.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.028571 Total energy: -944.502797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.502797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.502797 (E_RNA) where: Base-Base interactions energy: -669.199 where: short stacking energy: -285.605 Base-Backbone interact. energy: -1.784 local terms energy: -273.520486 where: bonds (distance) C4'-P energy: -54.230 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -59.829 flat angles P-C4'-P energy: -39.304 tors. eta vs tors. theta energy: -73.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.092857 Total energy: -822.126092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.126092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.126092 (E_RNA) where: Base-Base interactions energy: -566.450 where: short stacking energy: -238.957 Base-Backbone interact. energy: 0.492 local terms energy: -256.167998 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -57.169 flat angles C4'-P-C4' energy: -55.433 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -61.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 494 Temperature: 1.157143 Total energy: -722.016338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.016338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.016338 (E_RNA) where: Base-Base interactions energy: -470.968 where: short stacking energy: -198.170 Base-Backbone interact. energy: -0.210 local terms energy: -250.838304 where: bonds (distance) C4'-P energy: -48.090 bonds (distance) P-C4' energy: -55.629 flat angles C4'-P-C4' energy: -57.888 flat angles P-C4'-P energy: -38.402 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 494 Temperature: 1.221429 Total energy: -501.014966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.014966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.014966 (E_RNA) where: Base-Base interactions energy: -302.891 where: short stacking energy: -143.352 Base-Backbone interact. energy: -1.649 local terms energy: -196.475022 where: bonds (distance) C4'-P energy: -54.996 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -53.536 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -17.803 Dist. restrs. and SS energy: 0.000 (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: 494 Temperature: 1.285714 Total energy: -408.974562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.974562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.974562 (E_RNA) where: Base-Base interactions energy: -213.086 where: short stacking energy: -103.307 Base-Backbone interact. energy: -0.756 local terms energy: -195.132491 where: bonds (distance) C4'-P energy: -51.033 bonds (distance) P-C4' energy: -56.753 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -8.820 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: 8, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -347.532443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.532443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.532443 (E_RNA) where: Base-Base interactions energy: -185.147 where: short stacking energy: -108.137 Base-Backbone interact. energy: -0.363 local terms energy: -162.023016 where: bonds (distance) C4'-P energy: -46.228 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -2.745 Dist. restrs. and SS energy: 0.000 (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: 495 Temperature: 0.900000 Total energy: -1097.756153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.756153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.756153 (E_RNA) where: Base-Base interactions energy: -809.494 where: short stacking energy: -316.886 Base-Backbone interact. energy: -1.337 local terms energy: -286.924393 where: bonds (distance) C4'-P energy: -51.692 bonds (distance) P-C4' energy: -53.922 flat angles C4'-P-C4' energy: -57.837 flat angles P-C4'-P energy: -43.986 tors. eta vs tors. theta energy: -79.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 495 Temperature: 0.964286 Total energy: -1050.018224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.018224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.018224 (E_RNA) where: Base-Base interactions energy: -761.680 where: short stacking energy: -309.077 Base-Backbone interact. energy: 1.536 local terms energy: -289.874158 where: bonds (distance) C4'-P energy: -58.540 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -62.100 flat angles P-C4'-P energy: -48.817 tors. eta vs tors. theta energy: -77.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 495 Temperature: 1.028571 Total energy: -924.847450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.847450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.847450 (E_RNA) where: Base-Base interactions energy: -639.593 where: short stacking energy: -266.342 Base-Backbone interact. energy: -0.271 local terms energy: -284.983704 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -56.845 flat angles C4'-P-C4' energy: -70.311 flat angles P-C4'-P energy: -46.518 tors. eta vs tors. theta energy: -67.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.092857 Total energy: -807.295340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.295340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.295340 (E_RNA) where: Base-Base interactions energy: -533.184 where: short stacking energy: -230.869 Base-Backbone interact. energy: -1.401 local terms energy: -272.710396 where: bonds (distance) C4'-P energy: -47.750 bonds (distance) P-C4' energy: -64.651 flat angles C4'-P-C4' energy: -61.682 flat angles P-C4'-P energy: -42.939 tors. eta vs tors. theta energy: -55.689 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: 5, replica: 3 ===================================== Write number: 495 Temperature: 1.157143 Total energy: -697.597282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.597282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.597282 (E_RNA) where: Base-Base interactions energy: -485.526 where: short stacking energy: -223.751 Base-Backbone interact. energy: 1.146 local terms energy: -213.217443 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -41.500 tors. eta vs tors. theta energy: -55.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 495 Temperature: 1.221429 Total energy: -517.205539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.205539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.205539 (E_RNA) where: Base-Base interactions energy: -305.089 where: short stacking energy: -147.147 Base-Backbone interact. energy: 0.691 local terms energy: -212.807760 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -48.408 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -30.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.285714 Total energy: -408.880347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.880347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.880347 (E_RNA) where: Base-Base interactions energy: -232.562 where: short stacking energy: -119.911 Base-Backbone interact. energy: -0.088 local terms energy: -176.230792 where: bonds (distance) C4'-P energy: -49.669 bonds (distance) P-C4' energy: -54.012 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -3.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -346.242204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.242204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.242204 (E_RNA) where: Base-Base interactions energy: -175.654 where: short stacking energy: -96.752 Base-Backbone interact. energy: -1.843 local terms energy: -168.744955 where: bonds (distance) C4'-P energy: -50.119 bonds (distance) P-C4' energy: -45.274 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -1.335 Dist. restrs. and SS energy: 0.000 (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: 496 Temperature: 0.900000 Total energy: -1097.571454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.571454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.571454 (E_RNA) where: Base-Base interactions energy: -810.019 where: short stacking energy: -317.932 Base-Backbone interact. energy: -0.759 local terms energy: -286.793354 where: bonds (distance) C4'-P energy: -55.130 bonds (distance) P-C4' energy: -56.755 flat angles C4'-P-C4' energy: -59.518 flat angles P-C4'-P energy: -39.164 tors. eta vs tors. theta energy: -76.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 496 Temperature: 0.964286 Total energy: -1040.808329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.808329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.808329 (E_RNA) where: Base-Base interactions energy: -759.557 where: short stacking energy: -298.921 Base-Backbone interact. energy: -1.085 local terms energy: -280.167122 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -58.352 flat angles C4'-P-C4' energy: -61.407 flat angles P-C4'-P energy: -41.234 tors. eta vs tors. theta energy: -77.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.028571 Total energy: -906.578958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.578958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.578958 (E_RNA) where: Base-Base interactions energy: -639.427 where: short stacking energy: -257.952 Base-Backbone interact. energy: 2.194 local terms energy: -269.345392 where: bonds (distance) C4'-P energy: -49.303 bonds (distance) P-C4' energy: -55.312 flat angles C4'-P-C4' energy: -66.993 flat angles P-C4'-P energy: -37.578 tors. eta vs tors. theta energy: -60.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.092857 Total energy: -774.878066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.878066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.878066 (E_RNA) where: Base-Base interactions energy: -530.926 where: short stacking energy: -232.635 Base-Backbone interact. energy: -2.676 local terms energy: -241.276237 where: bonds (distance) C4'-P energy: -52.059 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -56.478 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -55.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.157143 Total energy: -696.969734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.969734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.969734 (E_RNA) where: Base-Base interactions energy: -466.204 where: short stacking energy: -201.199 Base-Backbone interact. energy: -0.865 local terms energy: -229.900674 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -55.550 flat angles C4'-P-C4' energy: -48.796 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 496 Temperature: 1.221429 Total energy: -483.254275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.254275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.254275 (E_RNA) where: Base-Base interactions energy: -296.739 where: short stacking energy: -136.669 Base-Backbone interact. energy: 1.177 local terms energy: -187.692700 where: bonds (distance) C4'-P energy: -47.480 bonds (distance) P-C4' energy: -54.145 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -23.558 Dist. restrs. and SS energy: 0.000 (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: 496 Temperature: 1.285714 Total energy: -410.564239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.564239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.564239 (E_RNA) where: Base-Base interactions energy: -228.643 where: short stacking energy: -111.821 Base-Backbone interact. energy: -2.298 local terms energy: -179.622787 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -50.523 flat angles C4'-P-C4' energy: -47.390 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -7.894 Dist. restrs. and SS energy: 0.000 (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: 496 Temperature: 1.350000 Total energy: -360.170425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.170425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.170425 (E_RNA) where: Base-Base interactions energy: -196.209 where: short stacking energy: -118.716 Base-Backbone interact. energy: 2.318 local terms energy: -166.279119 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -46.205 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -13.841 Dist. restrs. and SS energy: 0.000 (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: 497 Temperature: 0.900000 Total energy: -1090.393761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.393761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.393761 (E_RNA) where: Base-Base interactions energy: -800.752 where: short stacking energy: -319.320 Base-Backbone interact. energy: -0.918 local terms energy: -288.723304 where: bonds (distance) C4'-P energy: -53.286 bonds (distance) P-C4' energy: -52.576 flat angles C4'-P-C4' energy: -64.887 flat angles P-C4'-P energy: -40.501 tors. eta vs tors. theta energy: -77.473 Dist. restrs. and SS energy: 0.000 (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: 497 Temperature: 0.964286 Total energy: -1031.985838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.985838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.985838 (E_RNA) where: Base-Base interactions energy: -727.149 where: short stacking energy: -277.986 Base-Backbone interact. energy: -1.590 local terms energy: -303.247578 where: bonds (distance) C4'-P energy: -58.207 bonds (distance) P-C4' energy: -62.061 flat angles C4'-P-C4' energy: -62.643 flat angles P-C4'-P energy: -43.640 tors. eta vs tors. theta energy: -76.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.028571 Total energy: -919.502685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.502685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.502685 (E_RNA) where: Base-Base interactions energy: -660.509 where: short stacking energy: -271.731 Base-Backbone interact. energy: 2.259 local terms energy: -261.252554 where: bonds (distance) C4'-P energy: -52.408 bonds (distance) P-C4' energy: -55.100 flat angles C4'-P-C4' energy: -56.486 flat angles P-C4'-P energy: -39.963 tors. eta vs tors. theta energy: -57.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.092857 Total energy: -780.196546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.196546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.196546 (E_RNA) where: Base-Base interactions energy: -540.521 where: short stacking energy: -224.938 Base-Backbone interact. energy: -3.090 local terms energy: -236.585034 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -52.087 flat angles C4'-P-C4' energy: -54.645 flat angles P-C4'-P energy: -39.607 tors. eta vs tors. theta energy: -52.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 497 Temperature: 1.157143 Total energy: -733.275519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.275519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.275519 (E_RNA) where: Base-Base interactions energy: -504.372 where: short stacking energy: -211.996 Base-Backbone interact. energy: 0.611 local terms energy: -229.514866 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -57.240 flat angles C4'-P-C4' energy: -55.823 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -43.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.221429 Total energy: -499.763759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.763759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.763759 (E_RNA) where: Base-Base interactions energy: -300.785 where: short stacking energy: -125.484 Base-Backbone interact. energy: 5.506 local terms energy: -204.484856 where: bonds (distance) C4'-P energy: -56.242 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -19.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 497 Temperature: 1.285714 Total energy: -422.110939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.110939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.110939 (E_RNA) where: Base-Base interactions energy: -243.563 where: short stacking energy: -120.856 Base-Backbone interact. energy: -1.570 local terms energy: -176.978282 where: bonds (distance) C4'-P energy: -46.466 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -51.208 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -4.127 Dist. restrs. and SS energy: 0.000 (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: 497 Temperature: 1.350000 Total energy: -363.942078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.942078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.942078 (E_RNA) where: Base-Base interactions energy: -208.816 where: short stacking energy: -89.289 Base-Backbone interact. energy: 0.840 local terms energy: -155.965395 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -54.754 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: 4.432 Dist. restrs. and SS energy: 0.000 (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: 498 Temperature: 0.900000 Total energy: -1107.847747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.847747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.847747 (E_RNA) where: Base-Base interactions energy: -799.181 where: short stacking energy: -314.504 Base-Backbone interact. energy: -2.437 local terms energy: -306.230063 where: bonds (distance) C4'-P energy: -57.277 bonds (distance) P-C4' energy: -53.578 flat angles C4'-P-C4' energy: -63.755 flat angles P-C4'-P energy: -49.776 tors. eta vs tors. theta energy: -81.845 Dist. restrs. and SS energy: 0.000 (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: 498 Temperature: 0.964286 Total energy: -1049.544682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.544682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.544682 (E_RNA) where: Base-Base interactions energy: -765.443 where: short stacking energy: -300.789 Base-Backbone interact. energy: -0.869 local terms energy: -283.231913 where: bonds (distance) C4'-P energy: -49.741 bonds (distance) P-C4' energy: -54.803 flat angles C4'-P-C4' energy: -58.743 flat angles P-C4'-P energy: -38.556 tors. eta vs tors. theta energy: -81.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 498 Temperature: 1.028571 Total energy: -926.209640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.209640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.209640 (E_RNA) where: Base-Base interactions energy: -657.510 where: short stacking energy: -276.997 Base-Backbone interact. energy: -0.835 local terms energy: -267.864108 where: bonds (distance) C4'-P energy: -51.366 bonds (distance) P-C4' energy: -57.278 flat angles C4'-P-C4' energy: -58.423 flat angles P-C4'-P energy: -41.500 tors. eta vs tors. theta energy: -59.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 498 Temperature: 1.092857 Total energy: -807.805359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.805359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.805359 (E_RNA) where: Base-Base interactions energy: -530.064 where: short stacking energy: -234.272 Base-Backbone interact. energy: 1.344 local terms energy: -279.085639 where: bonds (distance) C4'-P energy: -62.927 bonds (distance) P-C4' energy: -56.523 flat angles C4'-P-C4' energy: -59.322 flat angles P-C4'-P energy: -39.050 tors. eta vs tors. theta energy: -61.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 498 Temperature: 1.157143 Total energy: -748.954827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.954827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.954827 (E_RNA) where: Base-Base interactions energy: -503.962 where: short stacking energy: -229.908 Base-Backbone interact. energy: -0.613 local terms energy: -244.380072 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -54.960 flat angles P-C4'-P energy: -39.640 tors. eta vs tors. theta energy: -53.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 498 Temperature: 1.221429 Total energy: -525.752267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.752267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.752267 (E_RNA) where: Base-Base interactions energy: -307.082 where: short stacking energy: -158.698 Base-Backbone interact. energy: -2.586 local terms energy: -216.083439 where: bonds (distance) C4'-P energy: -53.578 bonds (distance) P-C4' energy: -55.389 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 0.000 (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: 498 Temperature: 1.285714 Total energy: -396.251693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.251693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.251693 (E_RNA) where: Base-Base interactions energy: -217.899 where: short stacking energy: -102.866 Base-Backbone interact. energy: 1.395 local terms energy: -179.748286 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -57.426 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -4.662 Dist. restrs. and SS energy: 0.000 (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: 498 Temperature: 1.350000 Total energy: -362.348342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.348342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.348342 (E_RNA) where: Base-Base interactions energy: -216.874 where: short stacking energy: -106.456 Base-Backbone interact. energy: 0.547 local terms energy: -146.021447 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -6.250 Dist. restrs. and SS energy: 0.000 (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: 499 Temperature: 0.900000 Total energy: -1102.703064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.703064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.703064 (E_RNA) where: Base-Base interactions energy: -812.151 where: short stacking energy: -322.960 Base-Backbone interact. energy: -0.264 local terms energy: -290.288768 where: bonds (distance) C4'-P energy: -55.062 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -63.797 flat angles P-C4'-P energy: -44.875 tors. eta vs tors. theta energy: -80.714 Dist. restrs. and SS energy: 0.000 (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: 499 Temperature: 0.964286 Total energy: -1047.995275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.995275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.995275 (E_RNA) where: Base-Base interactions energy: -751.304 where: short stacking energy: -289.958 Base-Backbone interact. energy: -1.549 local terms energy: -295.142262 where: bonds (distance) C4'-P energy: -62.823 bonds (distance) P-C4' energy: -55.707 flat angles C4'-P-C4' energy: -56.888 flat angles P-C4'-P energy: -41.361 tors. eta vs tors. theta energy: -78.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 499 Temperature: 1.028571 Total energy: -936.696217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.696217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.696217 (E_RNA) where: Base-Base interactions energy: -655.788 where: short stacking energy: -269.825 Base-Backbone interact. energy: -1.721 local terms energy: -279.187443 where: bonds (distance) C4'-P energy: -51.690 bonds (distance) P-C4' energy: -53.153 flat angles C4'-P-C4' energy: -62.194 flat angles P-C4'-P energy: -39.737 tors. eta vs tors. theta energy: -72.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.092857 Total energy: -804.835166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.835166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.835166 (E_RNA) where: Base-Base interactions energy: -537.239 where: short stacking energy: -236.959 Base-Backbone interact. energy: -1.706 local terms energy: -265.890263 where: bonds (distance) C4'-P energy: -51.130 bonds (distance) P-C4' energy: -53.730 flat angles C4'-P-C4' energy: -55.569 flat angles P-C4'-P energy: -42.932 tors. eta vs tors. theta energy: -62.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 499 Temperature: 1.157143 Total energy: -740.316462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.316462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.316462 (E_RNA) where: Base-Base interactions energy: -505.298 where: short stacking energy: -218.906 Base-Backbone interact. energy: -0.660 local terms energy: -234.357975 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -57.335 flat angles C4'-P-C4' energy: -45.318 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.221429 Total energy: -556.749756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.749756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.749756 (E_RNA) where: Base-Base interactions energy: -361.027 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.332 local terms energy: -195.390177 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -56.766 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -32.839 Dist. restrs. and SS energy: 0.000 (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: 499 Temperature: 1.285714 Total energy: -378.938089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.938089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.938089 (E_RNA) where: Base-Base interactions energy: -211.578 where: short stacking energy: -91.961 Base-Backbone interact. energy: 0.461 local terms energy: -167.821237 where: bonds (distance) C4'-P energy: -51.577 bonds (distance) P-C4' energy: -56.898 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: 8.752 Dist. restrs. and SS energy: 0.000 (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: 499 Temperature: 1.350000 Total energy: -383.480090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.480090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.480090 (E_RNA) where: Base-Base interactions energy: -228.521 where: short stacking energy: -120.999 Base-Backbone interact. energy: 0.727 local terms energy: -155.685794 where: bonds (distance) C4'-P energy: -45.234 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -4.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1111.896174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.896174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.896174 (E_RNA) where: Base-Base interactions energy: -805.732 where: short stacking energy: -325.811 Base-Backbone interact. energy: -0.818 local terms energy: -305.346243 where: bonds (distance) C4'-P energy: -56.623 bonds (distance) P-C4' energy: -56.798 flat angles C4'-P-C4' energy: -61.564 flat angles P-C4'-P energy: -50.215 tors. eta vs tors. theta energy: -80.146 Dist. restrs. and SS energy: 0.000 (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: 500 Temperature: 0.964286 Total energy: -1067.887806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.887806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.887806 (E_RNA) where: Base-Base interactions energy: -764.156 where: short stacking energy: -302.018 Base-Backbone interact. energy: -1.423 local terms energy: -302.308595 where: bonds (distance) C4'-P energy: -55.225 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -68.644 flat angles P-C4'-P energy: -46.797 tors. eta vs tors. theta energy: -79.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 500 Temperature: 1.028571 Total energy: -941.545915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.545915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.545915 (E_RNA) where: Base-Base interactions energy: -655.612 where: short stacking energy: -271.984 Base-Backbone interact. energy: 0.826 local terms energy: -286.759690 where: bonds (distance) C4'-P energy: -53.462 bonds (distance) P-C4' energy: -65.514 flat angles C4'-P-C4' energy: -63.314 flat angles P-C4'-P energy: -42.075 tors. eta vs tors. theta energy: -62.395 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: 4, replica: 5 ===================================== Write number: 500 Temperature: 1.092857 Total energy: -800.739351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.739351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.739351 (E_RNA) where: Base-Base interactions energy: -533.819 where: short stacking energy: -238.031 Base-Backbone interact. energy: -1.092 local terms energy: -265.828097 where: bonds (distance) C4'-P energy: -55.173 bonds (distance) P-C4' energy: -63.658 flat angles C4'-P-C4' energy: -57.690 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -55.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 500 Temperature: 1.157143 Total energy: -723.495449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.495449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.495449 (E_RNA) where: Base-Base interactions energy: -496.411 where: short stacking energy: -219.071 Base-Backbone interact. energy: 1.324 local terms energy: -228.408147 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -57.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.221429 Total energy: -568.124568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.124568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.124568 (E_RNA) where: Base-Base interactions energy: -363.174 where: short stacking energy: -159.617 Base-Backbone interact. energy: 1.511 local terms energy: -206.461871 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -54.395 flat angles C4'-P-C4' energy: -57.014 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 500 Temperature: 1.285714 Total energy: -362.402487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.402487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.402487 (E_RNA) where: Base-Base interactions energy: -189.338 where: short stacking energy: -100.379 Base-Backbone interact. energy: 2.600 local terms energy: -175.664868 where: bonds (distance) C4'-P energy: -55.480 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -48.519 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -0.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -365.014765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.014765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.014765 (E_RNA) where: Base-Base interactions energy: -186.829 where: short stacking energy: -94.465 Base-Backbone interact. energy: -1.656 local terms energy: -176.530150 where: bonds (distance) C4'-P energy: -57.577 bonds (distance) P-C4' energy: -47.016 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -5.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1094.281803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.281803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.281803 (E_RNA) where: Base-Base interactions energy: -796.996 where: short stacking energy: -316.760 Base-Backbone interact. energy: 0.196 local terms energy: -297.481816 where: bonds (distance) C4'-P energy: -54.212 bonds (distance) P-C4' energy: -56.573 flat angles C4'-P-C4' energy: -55.690 flat angles P-C4'-P energy: -48.428 tors. eta vs tors. theta energy: -82.579 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: 2, replica: 6 ===================================== Write number: 501 Temperature: 0.964286 Total energy: -1055.967806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.967806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.967806 (E_RNA) where: Base-Base interactions energy: -766.726 where: short stacking energy: -302.388 Base-Backbone interact. energy: 1.330 local terms energy: -290.571281 where: bonds (distance) C4'-P energy: -55.113 bonds (distance) P-C4' energy: -55.269 flat angles C4'-P-C4' energy: -67.332 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -75.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 501 Temperature: 1.028571 Total energy: -931.762952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.762952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.762952 (E_RNA) where: Base-Base interactions energy: -651.771 where: short stacking energy: -285.371 Base-Backbone interact. energy: -1.887 local terms energy: -278.105486 where: bonds (distance) C4'-P energy: -50.092 bonds (distance) P-C4' energy: -56.439 flat angles C4'-P-C4' energy: -60.121 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -71.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 501 Temperature: 1.092857 Total energy: -812.567301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.567301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.567301 (E_RNA) where: Base-Base interactions energy: -562.224 where: short stacking energy: -235.138 Base-Backbone interact. energy: -1.972 local terms energy: -248.370520 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -52.484 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -66.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 501 Temperature: 1.157143 Total energy: -769.151920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.151920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.151920 (E_RNA) where: Base-Base interactions energy: -525.704 where: short stacking energy: -239.615 Base-Backbone interact. energy: 2.912 local terms energy: -246.359580 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -57.032 flat angles C4'-P-C4' energy: -50.420 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -64.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 501 Temperature: 1.221429 Total energy: -535.113531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.113531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.113531 (E_RNA) where: Base-Base interactions energy: -336.614 where: short stacking energy: -155.466 Base-Backbone interact. energy: 4.578 local terms energy: -203.077241 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -50.263 flat angles C4'-P-C4' energy: -48.748 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -35.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 501 Temperature: 1.285714 Total energy: -368.730203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.730203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.730203 (E_RNA) where: Base-Base interactions energy: -208.858 where: short stacking energy: -102.804 Base-Backbone interact. energy: 2.568 local terms energy: -162.440103 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -52.993 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: 1.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -354.090293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.090293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.090293 (E_RNA) where: Base-Base interactions energy: -189.781 where: short stacking energy: -111.784 Base-Backbone interact. energy: 0.645 local terms energy: -164.954535 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -1.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 4845283 moves confirmed later: 5290796 all moves confirmed: 10136079 percent of confirmed moves: 12.670099 current total energy: -1038.385669 recalc. total energy: -1038.385669 replica 7 ended at temp. level: 2, temp: 0.964286 for this replica: moves confirmed at first: 4433216 moves confirmed later: 4905469 all moves confirmed: 9338685 percent of confirmed moves: 11.673356 current total energy: -1047.669488 recalc. total energy: -1047.669488 replica 1 ended at temp. level: 3, temp: 1.028571 for this replica: moves confirmed at first: 5318480 moves confirmed later: 5952461 all moves confirmed: 11270941 percent of confirmed moves: 14.088676 current total energy: -865.588517 recalc. total energy: -865.588517 replica 5 ended at temp. level: 4, temp: 1.092857 for this replica: moves confirmed at first: 6443614 moves confirmed later: 7457091 all moves confirmed: 13900705 percent of confirmed moves: 17.375881 current total energy: -740.389265 recalc. total energy: -740.389265 replica 3 ended at temp. level: 5, temp: 1.157143 for this replica: moves confirmed at first: 8082886 moves confirmed later: 9655397 all moves confirmed: 17738283 percent of confirmed moves: 22.172854 current total energy: -716.814545 recalc. total energy: -716.814545 replica 4 ended at temp. level: 6, temp: 1.221429 for this replica: moves confirmed at first: 8635669 moves confirmed later: 10360131 all moves confirmed: 18995800 percent of confirmed moves: 23.744750 current total energy: -504.309646 recalc. total energy: -504.309646 replica 2 ended at temp. level: 7, temp: 1.285714 for this replica: moves confirmed at first: 9987742 moves confirmed later: 12094767 all moves confirmed: 22082509 percent of confirmed moves: 27.603136 current total energy: -279.714006 recalc. total energy: -279.714006 replica 8 ended at temp. level: 8, temp: 1.350000 for this replica: moves confirmed at first: 7832336 moves confirmed later: 9263086 all moves confirmed: 17095422 percent of confirmed moves: 21.369277 current total energy: -297.913188 recalc. total energy: -297.913188 out arg RESULTS//1/Two-chained_RNA-c589dd90_01 Time of doing 800000 iterations: 1057.402 seconds