SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-695ac9a7/inputs/seq.fa first_line: R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-695ac9a7/inputs/seq.fa: 3 curr_seq: _gcaggaugca_ curr_seq: _uucaguuagu_ curr_seq: _guccugc_ chainIds_rna: _ABC_, chainIds_protein: __ chainId: A, chainSeq: gcaggaugca chainId: B, chainSeq: uucaguuagu chainId: C, chainSeq: guccugc 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 10 nucleotides chain B contains 10 nucleotides chain C contains 7 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: 150 n_atoms_counter: 150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 27.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 27.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-695ac9a7/inputs/seq.fa first_line: R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-695ac9a7/inputs/seq.fa: 3 curr_seq: _gcaggaugca_ curr_seq: _uucaguuagu_ curr_seq: _guccugc_ chainIds_rna: _ABC_, chainIds_protein: __ chainId: A, chainSeq: gcaggaugca chainId: B, chainSeq: uucaguuagu chainId: C, chainSeq: guccugc 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 10 nucleotides chain B contains 10 nucleotides chain C contains 7 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: 150 n_atoms_counter: 150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 27.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 27.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-695ac9a7/inputs/seq.fa first_line: R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-695ac9a7/inputs/seq.fa: 3 curr_seq: _gcaggaugca_ curr_seq: _uucaguuagu_ curr_seq: _guccugc_ chainIds_rna: _ABC_, chainIds_protein: __ chainId: A, chainSeq: gcaggaugca chainId: B, chainSeq: uucaguuagu chainId: C, chainSeq: guccugc 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 10 nucleotides chain B contains 10 nucleotides chain C contains 7 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: 150 n_atoms_counter: 150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 27.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 27.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-695ac9a7/inputs/seq.fa first_line: R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-695ac9a7/inputs/seq.fa: 3 curr_seq: _gcaggaugca_ curr_seq: _uucaguuagu_ curr_seq: _guccugc_ chainIds_rna: _ABC_, chainIds_protein: __ chainId: A, chainSeq: gcaggaugca chainId: B, chainSeq: uucaguuagu chainId: C, chainSeq: guccugc 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 10 nucleotides chain B contains 10 nucleotides chain C contains 7 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: 150 n_atoms_counter: 150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 27.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 27.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-695ac9a7/inputs/seq.fa first_line: R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-695ac9a7/inputs/seq.fa: 3 curr_seq: _gcaggaugca_ curr_seq: _uucaguuagu_ curr_seq: _guccugc_ chainIds_rna: _ABC_, chainIds_protein: __ chainId: A, chainSeq: gcaggaugca chainId: B, chainSeq: uucaguuagu chainId: C, chainSeq: guccugc 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 10 nucleotides chain B contains 10 nucleotides chain C contains 7 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: 150 n_atoms_counter: 150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 27.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 27.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-695ac9a7/inputs/seq.fa first_line: R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-695ac9a7/inputs/seq.fa: 3 curr_seq: _gcaggaugca_ curr_seq: _uucaguuagu_ curr_seq: _guccugc_ chainIds_rna: _ABC_, chainIds_protein: __ chainId: A, chainSeq: gcaggaugca chainId: B, chainSeq: uucaguuagu chainId: C, chainSeq: guccugc 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 10 nucleotides chain B contains 10 nucleotides chain C contains 7 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: 150 n_atoms_counter: 150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 27.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 27.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-695ac9a7/inputs/seq.fa first_line: R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-695ac9a7/inputs/seq.fa: 3 curr_seq: _gcaggaugca_ curr_seq: _uucaguuagu_ curr_seq: _guccugc_ chainIds_rna: _ABC_, chainIds_protein: __ chainId: A, chainSeq: gcaggaugca chainId: B, chainSeq: uucaguuagu chainId: C, chainSeq: guccugc 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 10 nucleotides chain B contains 10 nucleotides chain C contains 7 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: 150 n_atoms_counter: 150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 27.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 27.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-695ac9a7/inputs/seq.fa first_line: R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-695ac9a7/inputs/seq.fa: 3 curr_seq: _gcaggaugca_ curr_seq: _uucaguuagu_ curr_seq: _guccugc_ chainIds_rna: _ABC_, chainIds_protein: __ chainId: A, chainSeq: gcaggaugca chainId: B, chainSeq: uucaguuagu chainId: C, chainSeq: guccugc 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 10 nucleotides chain B contains 10 nucleotides chain C contains 7 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: 150 n_atoms_counter: 150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 27.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 27.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-695ac9a7/inputs/seq.fa first_line: R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-695ac9a7/inputs/seq.fa: 3 curr_seq: _gcaggaugca_ curr_seq: _uucaguuagu_ curr_seq: _guccugc_ chainIds_rna: _ABC_, chainIds_protein: __ chainId: A, chainSeq: gcaggaugca chainId: B, chainSeq: uucaguuagu chainId: C, chainSeq: guccugc 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 10 nucleotides chain B contains 10 nucleotides chain C contains 7 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: 150 n_atoms_counter: 150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 27.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 27.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-695ac9a7/inputs/seq.fa first_line: R R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-695ac9a7/inputs/seq.fa: 3 curr_seq: _gcaggaugca_ curr_seq: _uucaguuagu_ curr_seq: _guccugc_ chainIds_rna: _ABC_, chainIds_protein: __ chainId: A, chainSeq: gcaggaugca chainId: B, chainSeq: uucaguuagu chainId: C, chainSeq: guccugc 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 10 nucleotides chain B contains 10 nucleotides chain C contains 7 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: 150 n_atoms_counter: 150 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 27.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 27.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 30.657009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 30.657009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 30.657009 (E_RNA) where: Base-Base interactions energy: -3.625 where: short stacking energy: -3.625 Base-Backbone interact. energy: -0.000 local terms energy: -101.621892 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 135.904 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 30.657009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 30.657009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 30.657009 (E_RNA) where: Base-Base interactions energy: -3.625 where: short stacking energy: -3.625 Base-Backbone interact. energy: -0.000 local terms energy: -101.621892 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 135.904 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 30.657009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 30.657009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 30.657009 (E_RNA) where: Base-Base interactions energy: -3.625 where: short stacking energy: -3.625 Base-Backbone interact. energy: -0.000 local terms energy: -101.621892 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 135.904 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 30.657009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 30.657009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 30.657009 (E_RNA) where: Base-Base interactions energy: -3.625 where: short stacking energy: -3.625 Base-Backbone interact. energy: -0.000 local terms energy: -101.621892 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 135.904 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 30.657009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 30.657009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 30.657009 (E_RNA) where: Base-Base interactions energy: -3.625 where: short stacking energy: -3.625 Base-Backbone interact. energy: -0.000 local terms energy: -101.621892 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 135.904 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 30.657009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 30.657009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 30.657009 (E_RNA) where: Base-Base interactions energy: -3.625 where: short stacking energy: -3.625 Base-Backbone interact. energy: -0.000 local terms energy: -101.621892 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 135.904 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 30.657009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 30.657009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 30.657009 (E_RNA) where: Base-Base interactions energy: -3.625 where: short stacking energy: -3.625 Base-Backbone interact. energy: -0.000 local terms energy: -101.621892 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 135.904 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 30.657009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 30.657009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 30.657009 (E_RNA) where: Base-Base interactions energy: -3.625 where: short stacking energy: -3.625 Base-Backbone interact. energy: -0.000 local terms energy: -101.621892 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 135.904 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 30.657009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 30.657009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 30.657009 (E_RNA) where: Base-Base interactions energy: -3.625 where: short stacking energy: -3.625 Base-Backbone interact. energy: -0.000 local terms energy: -101.621892 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 135.904 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 30.657009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 30.657009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: 30.657009 (E_RNA) where: Base-Base interactions energy: -3.625 where: short stacking energy: -3.625 Base-Backbone interact. energy: -0.000 local terms energy: -101.621892 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 135.904 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -177.588366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.588366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.588366 (E_RNA) where: Base-Base interactions energy: -82.683 where: short stacking energy: -66.572 Base-Backbone interact. energy: -0.101 local terms energy: -94.804296 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -16.441 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -149.236310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.236310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.236310 (E_RNA) where: Base-Base interactions energy: -71.593 where: short stacking energy: -53.786 Base-Backbone interact. energy: -1.124 local terms energy: -76.519980 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -9.084 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -136.571219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.571219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.571219 (E_RNA) where: Base-Base interactions energy: -63.892 where: short stacking energy: -40.550 Base-Backbone interact. energy: -0.853 local terms energy: -71.826488 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -4.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -142.846990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.846990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.846990 (E_RNA) where: Base-Base interactions energy: -69.438 where: short stacking energy: -50.342 Base-Backbone interact. energy: -0.045 local terms energy: -73.387026 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -4.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -130.844369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.844369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.844369 (E_RNA) where: Base-Base interactions energy: -58.063 where: short stacking energy: -56.967 Base-Backbone interact. energy: -0.210 local terms energy: -73.108494 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -7.563 tors. eta vs tors. theta energy: -12.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -131.567648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.567648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.567648 (E_RNA) where: Base-Base interactions energy: -63.083 where: short stacking energy: -35.663 Base-Backbone interact. energy: 0.548 local terms energy: -70.956008 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -11.515 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -6.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.924 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -99.060711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.060711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.060711 (E_RNA) where: Base-Base interactions energy: -31.677 where: short stacking energy: -30.043 Base-Backbone interact. energy: -0.119 local terms energy: -67.753438 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -3.653 tors. eta vs tors. theta energy: -1.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -143.434473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.434473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.434473 (E_RNA) where: Base-Base interactions energy: -81.761 where: short stacking energy: -34.705 Base-Backbone interact. energy: -0.450 local terms energy: -61.223526 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -2.448 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -105.479049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.479049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.479049 (E_RNA) where: Base-Base interactions energy: -39.356 where: short stacking energy: -39.356 Base-Backbone interact. energy: 0.446 local terms energy: -68.548438 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -9.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.980 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -96.276519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.276519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.276519 (E_RNA) where: Base-Base interactions energy: -36.344 where: short stacking energy: -34.762 Base-Backbone interact. energy: -0.023 local terms energy: -59.909334 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -9.462 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -7.478 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -173.599448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.599448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.599448 (E_RNA) where: Base-Base interactions energy: -89.647 where: short stacking energy: -69.004 Base-Backbone interact. energy: 0.056 local terms energy: -84.385006 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -16.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -177.649800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.649800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.649800 (E_RNA) where: Base-Base interactions energy: -93.923 where: short stacking energy: -68.012 Base-Backbone interact. energy: 0.383 local terms energy: -84.109765 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -18.557 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: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -137.208763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.208763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.208763 (E_RNA) where: Base-Base interactions energy: -69.132 where: short stacking energy: -40.910 Base-Backbone interact. energy: -0.209 local terms energy: -70.898550 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -14.401 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -5.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.031 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -145.984598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.984598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.984598 (E_RNA) where: Base-Base interactions energy: -83.232 where: short stacking energy: -48.293 Base-Backbone interact. energy: 0.478 local terms energy: -63.585785 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -3.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -130.071515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.071515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.071515 (E_RNA) where: Base-Base interactions energy: -54.479 where: short stacking energy: -50.689 Base-Backbone interact. energy: -0.347 local terms energy: -75.245143 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -9.091 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: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -111.379312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.379312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.379312 (E_RNA) where: Base-Base interactions energy: -47.064 where: short stacking energy: -22.834 Base-Backbone interact. energy: -0.262 local terms energy: -64.262210 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: 2.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -114.233957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.233957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.233957 (E_RNA) where: Base-Base interactions energy: -53.163 where: short stacking energy: -35.153 Base-Backbone interact. energy: -0.940 local terms energy: -61.254890 where: bonds (distance) C4'-P energy: -11.281 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -176.520510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.520510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.520510 (E_RNA) where: Base-Base interactions energy: -112.591 where: short stacking energy: -52.176 Base-Backbone interact. energy: -0.560 local terms energy: -63.369867 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -6.325 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: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -107.207267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.207267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.207267 (E_RNA) where: Base-Base interactions energy: -57.365 where: short stacking energy: -38.523 Base-Backbone interact. energy: -0.372 local terms energy: -49.469702 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -10.267 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: 2.030 tors. eta vs tors. theta energy: -8.144 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -85.433855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.433855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.433855 (E_RNA) where: Base-Base interactions energy: -25.859 where: short stacking energy: -21.392 Base-Backbone interact. energy: 0.867 local terms energy: -61.102502 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -6.682 tors. eta vs tors. theta energy: -1.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -171.835951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.835951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.835951 (E_RNA) where: Base-Base interactions energy: -81.068 where: short stacking energy: -63.526 Base-Backbone interact. energy: -0.101 local terms energy: -90.666392 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -17.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -168.605644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.605644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.605644 (E_RNA) where: Base-Base interactions energy: -80.853 where: short stacking energy: -67.077 Base-Backbone interact. energy: -0.113 local terms energy: -87.639513 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -16.251 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: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -150.081543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.081543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.081543 (E_RNA) where: Base-Base interactions energy: -67.852 where: short stacking energy: -57.774 Base-Backbone interact. energy: -0.220 local terms energy: -82.151500 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -13.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -113.200826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.200826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.200826 (E_RNA) where: Base-Base interactions energy: -49.759 where: short stacking energy: -30.078 Base-Backbone interact. energy: -0.251 local terms energy: -63.799599 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -12.001 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: 0.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -138.266930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.266930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.266930 (E_RNA) where: Base-Base interactions energy: -55.779 where: short stacking energy: -47.374 Base-Backbone interact. energy: -0.468 local terms energy: -82.113959 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -13.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -144.611542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.611542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.611542 (E_RNA) where: Base-Base interactions energy: -70.369 where: short stacking energy: -37.691 Base-Backbone interact. energy: 1.777 local terms energy: -76.019445 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -6.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -193.757110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.757110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.757110 (E_RNA) where: Base-Base interactions energy: -121.356 where: short stacking energy: -60.600 Base-Backbone interact. energy: 0.380 local terms energy: -72.781198 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -12.518 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: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -97.126890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.126890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.126890 (E_RNA) where: Base-Base interactions energy: -32.218 where: short stacking energy: -28.860 Base-Backbone interact. energy: 1.704 local terms energy: -66.613105 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -3.270 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -102.785894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.785894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.785894 (E_RNA) where: Base-Base interactions energy: -44.810 where: short stacking energy: -35.532 Base-Backbone interact. energy: 0.486 local terms energy: -58.461219 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: 0.230 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: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -81.574864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.574864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.574864 (E_RNA) where: Base-Base interactions energy: -31.795 where: short stacking energy: -17.923 Base-Backbone interact. energy: 1.227 local terms energy: -51.007247 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -10.948 flat angles P-C4'-P energy: -2.975 tors. eta vs tors. theta energy: 2.719 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: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -167.343141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.343141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.343141 (E_RNA) where: Base-Base interactions energy: -76.927 where: short stacking energy: -56.622 Base-Backbone interact. energy: -0.237 local terms energy: -90.179471 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -13.406 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: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -180.294052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.294052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.294052 (E_RNA) where: Base-Base interactions energy: -98.170 where: short stacking energy: -48.896 Base-Backbone interact. energy: -0.015 local terms energy: -82.108513 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -10.142 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: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -163.033393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.033393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.033393 (E_RNA) where: Base-Base interactions energy: -89.829 where: short stacking energy: -52.856 Base-Backbone interact. energy: -0.114 local terms energy: -73.130317 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -10.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -166.834443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.834443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.834443 (E_RNA) where: Base-Base interactions energy: -90.140 where: short stacking energy: -47.324 Base-Backbone interact. energy: 0.139 local terms energy: -76.834218 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -7.698 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: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -157.768790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.768790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.768790 (E_RNA) where: Base-Base interactions energy: -94.188 where: short stacking energy: -56.821 Base-Backbone interact. energy: -0.481 local terms energy: -63.099882 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -4.251 tors. eta vs tors. theta energy: -7.730 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: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -218.479048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.479048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.479048 (E_RNA) where: Base-Base interactions energy: -145.526 where: short stacking energy: -68.046 Base-Backbone interact. energy: -0.378 local terms energy: -73.479267 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -14.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -148.313435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.313435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.313435 (E_RNA) where: Base-Base interactions energy: -81.003 where: short stacking energy: -42.258 Base-Backbone interact. energy: -0.273 local terms energy: -67.036735 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -4.504 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: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -125.768867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.768867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.768867 (E_RNA) where: Base-Base interactions energy: -62.519 where: short stacking energy: -40.066 Base-Backbone interact. energy: -0.360 local terms energy: -64.687128 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -1.274 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: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -89.117360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.117360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.117360 (E_RNA) where: Base-Base interactions energy: -35.704 where: short stacking energy: -31.459 Base-Backbone interact. energy: -0.243 local terms energy: -53.566373 where: bonds (distance) C4'-P energy: -11.202 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -7.234 tors. eta vs tors. theta energy: -1.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -85.228660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.228660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.228660 (E_RNA) where: Base-Base interactions energy: -30.863 where: short stacking energy: -10.560 Base-Backbone interact. energy: -0.597 local terms energy: -55.786974 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -8.780 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: 5.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.018 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -205.242841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.242841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.242841 (E_RNA) where: Base-Base interactions energy: -115.581 where: short stacking energy: -59.481 Base-Backbone interact. energy: -0.403 local terms energy: -89.258949 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -18.417 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: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -154.953285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.953285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.953285 (E_RNA) where: Base-Base interactions energy: -84.748 where: short stacking energy: -46.346 Base-Backbone interact. energy: -2.168 local terms energy: -71.645689 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -3.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.609 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -164.690253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.690253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.690253 (E_RNA) where: Base-Base interactions energy: -91.506 where: short stacking energy: -45.470 Base-Backbone interact. energy: -0.626 local terms energy: -72.558333 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -4.600 tors. eta vs tors. theta energy: -8.613 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: 6 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -190.177590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.177590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.177590 (E_RNA) where: Base-Base interactions energy: -119.864 where: short stacking energy: -56.849 Base-Backbone interact. energy: -0.510 local terms energy: -69.803798 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -10.041 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -7.896 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: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -211.937438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.937438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.937438 (E_RNA) where: Base-Base interactions energy: -136.261 where: short stacking energy: -56.696 Base-Backbone interact. energy: -0.384 local terms energy: -75.291991 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -10.562 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: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -160.249368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.249368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.249368 (E_RNA) where: Base-Base interactions energy: -97.701 where: short stacking energy: -56.327 Base-Backbone interact. energy: -1.162 local terms energy: -61.386884 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -8.591 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -10.514 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: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -122.893471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.893471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.893471 (E_RNA) where: Base-Base interactions energy: -56.948 where: short stacking energy: -32.022 Base-Backbone interact. energy: -0.487 local terms energy: -65.458773 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -2.531 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: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -109.191712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.191712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.191712 (E_RNA) where: Base-Base interactions energy: -51.106 where: short stacking energy: -27.426 Base-Backbone interact. energy: -0.624 local terms energy: -57.462476 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -6.129 tors. eta vs tors. theta energy: -1.991 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: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -98.295505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.295505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.295505 (E_RNA) where: Base-Base interactions energy: -37.297 where: short stacking energy: -34.300 Base-Backbone interact. energy: -0.223 local terms energy: -60.775248 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: 2.223 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: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -91.206123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.206123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.206123 (E_RNA) where: Base-Base interactions energy: -24.857 where: short stacking energy: -15.959 Base-Backbone interact. energy: 2.398 local terms energy: -68.747407 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -11.803 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: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -206.354033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.354033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.354033 (E_RNA) where: Base-Base interactions energy: -124.203 where: short stacking energy: -69.629 Base-Backbone interact. energy: -1.075 local terms energy: -81.075858 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -14.722 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: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -195.212894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.212894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.212894 (E_RNA) where: Base-Base interactions energy: -110.282 where: short stacking energy: -68.021 Base-Backbone interact. energy: -0.421 local terms energy: -84.509368 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -11.737 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: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -171.710027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.710027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.710027 (E_RNA) where: Base-Base interactions energy: -85.454 where: short stacking energy: -56.067 Base-Backbone interact. energy: -1.186 local terms energy: -85.069948 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -15.000 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: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -217.472752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.472752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.472752 (E_RNA) where: Base-Base interactions energy: -148.937 where: short stacking energy: -67.097 Base-Backbone interact. energy: -0.156 local terms energy: -68.379545 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -9.977 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: 5, replica: 6 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -191.972427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.972427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.972427 (E_RNA) where: Base-Base interactions energy: -128.192 where: short stacking energy: -56.844 Base-Backbone interact. energy: -0.109 local terms energy: -63.670829 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -4.968 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: 6, replica: 2 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -155.226843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.226843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.226843 (E_RNA) where: Base-Base interactions energy: -89.713 where: short stacking energy: -47.796 Base-Backbone interact. energy: -0.423 local terms energy: -65.090560 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -7.641 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: 7, replica: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -98.523159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.523159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.523159 (E_RNA) where: Base-Base interactions energy: -42.777 where: short stacking energy: -30.614 Base-Backbone interact. energy: -0.515 local terms energy: -55.525581 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -6.434 tors. eta vs tors. theta energy: 1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -116.835301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.835301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.835301 (E_RNA) where: Base-Base interactions energy: -63.634 where: short stacking energy: -38.788 Base-Backbone interact. energy: 0.274 local terms energy: -53.475185 where: bonds (distance) C4'-P energy: -4.706 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -3.654 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: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -113.191634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.191634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.191634 (E_RNA) where: Base-Base interactions energy: -52.377 where: short stacking energy: -42.462 Base-Backbone interact. energy: -0.157 local terms energy: -60.657118 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -10.992 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -6.742 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: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -96.019893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.019893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.019893 (E_RNA) where: Base-Base interactions energy: -34.815 where: short stacking energy: -22.853 Base-Backbone interact. energy: -0.520 local terms energy: -60.684230 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -10.177 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: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -205.191198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.191198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.191198 (E_RNA) where: Base-Base interactions energy: -112.903 where: short stacking energy: -75.653 Base-Backbone interact. energy: -0.207 local terms energy: -92.381857 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -22.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -201.359310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.359310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.359310 (E_RNA) where: Base-Base interactions energy: -123.602 where: short stacking energy: -60.924 Base-Backbone interact. energy: -0.239 local terms energy: -77.518663 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -10.981 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: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -215.207656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.207656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.207656 (E_RNA) where: Base-Base interactions energy: -130.402 where: short stacking energy: -65.459 Base-Backbone interact. energy: -0.154 local terms energy: -84.809984 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -14.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -161.531518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.531518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.531518 (E_RNA) where: Base-Base interactions energy: -76.364 where: short stacking energy: -61.060 Base-Backbone interact. energy: 1.562 local terms energy: -86.728798 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -17.690 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: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -198.659458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.659458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.659458 (E_RNA) where: Base-Base interactions energy: -121.790 where: short stacking energy: -45.487 Base-Backbone interact. energy: -0.237 local terms energy: -77.179391 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -10.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -152.167154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.167154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.167154 (E_RNA) where: Base-Base interactions energy: -97.336 where: short stacking energy: -36.179 Base-Backbone interact. energy: 1.086 local terms energy: -55.916528 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -6.202 tors. eta vs tors. theta energy: -2.047 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: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -107.797114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.797114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.797114 (E_RNA) where: Base-Base interactions energy: -52.116 where: short stacking energy: -23.416 Base-Backbone interact. energy: -0.318 local terms energy: -55.362605 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -12.647 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -0.347 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: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -139.968261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.968261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.968261 (E_RNA) where: Base-Base interactions energy: -68.024 where: short stacking energy: -39.101 Base-Backbone interact. energy: -0.850 local terms energy: -73.311640 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -4.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.218 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -98.394015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.394015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.394015 (E_RNA) where: Base-Base interactions energy: -36.843 where: short stacking energy: -36.806 Base-Backbone interact. energy: -0.136 local terms energy: -61.680373 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -3.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -91.980543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.980543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.980543 (E_RNA) where: Base-Base interactions energy: -37.325 where: short stacking energy: -31.723 Base-Backbone interact. energy: 1.727 local terms energy: -56.382774 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -11.540 flat angles P-C4'-P energy: -1.412 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: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -205.213912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.213912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.213912 (E_RNA) where: Base-Base interactions energy: -116.141 where: short stacking energy: -80.303 Base-Backbone interact. energy: -0.371 local terms energy: -88.939100 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -25.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -239.345300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.345300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.345300 (E_RNA) where: Base-Base interactions energy: -151.360 where: short stacking energy: -58.885 Base-Backbone interact. energy: -0.003 local terms energy: -87.982566 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -12.170 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: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -190.999368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.999368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.999368 (E_RNA) where: Base-Base interactions energy: -103.433 where: short stacking energy: -52.231 Base-Backbone interact. energy: -0.044 local terms energy: -87.858260 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -13.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -207.024705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.024705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.024705 (E_RNA) where: Base-Base interactions energy: -128.720 where: short stacking energy: -59.601 Base-Backbone interact. energy: -0.199 local terms energy: -78.510069 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -3.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -141.201862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.201862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.201862 (E_RNA) where: Base-Base interactions energy: -71.562 where: short stacking energy: -40.436 Base-Backbone interact. energy: -0.794 local terms energy: -68.846010 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -10.915 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: 6, replica: 2 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -192.023840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.023840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.023840 (E_RNA) where: Base-Base interactions energy: -116.222 where: short stacking energy: -46.304 Base-Backbone interact. energy: -0.499 local terms energy: -75.369411 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -11.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -145.037091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.037091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.037091 (E_RNA) where: Base-Base interactions energy: -65.345 where: short stacking energy: -38.843 Base-Backbone interact. energy: -0.214 local terms energy: -79.478609 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -11.386 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: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -129.424077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.424077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.424077 (E_RNA) where: Base-Base interactions energy: -70.136 where: short stacking energy: -40.599 Base-Backbone interact. energy: 2.361 local terms energy: -63.207152 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -7.258 tors. eta vs tors. theta energy: -6.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -97.624032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.624032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.624032 (E_RNA) where: Base-Base interactions energy: -34.432 where: short stacking energy: -25.623 Base-Backbone interact. energy: 1.285 local terms energy: -64.483570 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -3.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -83.592882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.592882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.592882 (E_RNA) where: Base-Base interactions energy: -27.303 where: short stacking energy: -27.188 Base-Backbone interact. energy: -0.188 local terms energy: -56.102085 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -7.979 flat angles P-C4'-P energy: -6.423 tors. eta vs tors. theta energy: -3.853 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: 1, replica: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -237.648412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.648412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.648412 (E_RNA) where: Base-Base interactions energy: -155.177 where: short stacking energy: -63.512 Base-Backbone interact. energy: -1.313 local terms energy: -81.158371 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -9.290 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: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -183.518044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.518044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.518044 (E_RNA) where: Base-Base interactions energy: -100.576 where: short stacking energy: -61.619 Base-Backbone interact. energy: -0.193 local terms energy: -83.712314 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -15.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -210.023065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.023065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.023065 (E_RNA) where: Base-Base interactions energy: -137.127 where: short stacking energy: -58.595 Base-Backbone interact. energy: -0.842 local terms energy: -72.054579 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -11.515 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: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -163.635323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.635323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.635323 (E_RNA) where: Base-Base interactions energy: -83.837 where: short stacking energy: -42.355 Base-Backbone interact. energy: -0.445 local terms energy: -79.354168 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -9.479 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: 5, replica: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -199.545960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.545960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.545960 (E_RNA) where: Base-Base interactions energy: -128.202 where: short stacking energy: -59.813 Base-Backbone interact. energy: -0.278 local terms energy: -73.515997 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -13.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.450 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -155.483492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.483492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.483492 (E_RNA) where: Base-Base interactions energy: -81.125 where: short stacking energy: -43.792 Base-Backbone interact. energy: 0.453 local terms energy: -76.176998 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -6.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -138.804530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.804530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.804530 (E_RNA) where: Base-Base interactions energy: -69.665 where: short stacking energy: -42.353 Base-Backbone interact. energy: 0.820 local terms energy: -69.959555 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -5.291 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: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -118.949554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.949554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.949554 (E_RNA) where: Base-Base interactions energy: -52.039 where: short stacking energy: -37.159 Base-Backbone interact. energy: 0.596 local terms energy: -67.506268 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -1.146 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: 9, replica: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -103.970837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.970837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.970837 (E_RNA) where: Base-Base interactions energy: -35.820 where: short stacking energy: -31.358 Base-Backbone interact. energy: -0.260 local terms energy: -68.126903 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -3.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -88.780978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.780978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.780978 (E_RNA) where: Base-Base interactions energy: -28.032 where: short stacking energy: -25.728 Base-Backbone interact. energy: 0.545 local terms energy: -64.785690 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -1.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.492 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -254.593868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.593868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.593868 (E_RNA) where: Base-Base interactions energy: -166.238 where: short stacking energy: -78.794 Base-Backbone interact. energy: -0.190 local terms energy: -88.166525 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -19.054 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: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -233.465421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.465421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.465421 (E_RNA) where: Base-Base interactions energy: -154.524 where: short stacking energy: -62.095 Base-Backbone interact. energy: 0.709 local terms energy: -79.650304 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -11.121 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: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -165.822778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.822778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.822778 (E_RNA) where: Base-Base interactions energy: -79.270 where: short stacking energy: -55.532 Base-Backbone interact. energy: -1.003 local terms energy: -85.588825 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -16.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -245.595338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.595338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.595338 (E_RNA) where: Base-Base interactions energy: -157.694 where: short stacking energy: -65.723 Base-Backbone interact. energy: -0.022 local terms energy: -90.948055 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -14.544 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: 3.070 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -181.026310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.026310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.026310 (E_RNA) where: Base-Base interactions energy: -97.561 where: short stacking energy: -59.658 Base-Backbone interact. energy: -0.834 local terms energy: -82.631949 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -16.249 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: 6, replica: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -152.625731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.625731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.625731 (E_RNA) where: Base-Base interactions energy: -78.645 where: short stacking energy: -39.092 Base-Backbone interact. energy: -0.234 local terms energy: -74.152478 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -9.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -108.938988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.938988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.938988 (E_RNA) where: Base-Base interactions energy: -42.655 where: short stacking energy: -29.849 Base-Backbone interact. energy: -0.294 local terms energy: -65.990345 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: 2.078 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: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -105.097694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.097694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.097694 (E_RNA) where: Base-Base interactions energy: -52.017 where: short stacking energy: -29.762 Base-Backbone interact. energy: 1.257 local terms energy: -54.337943 where: bonds (distance) C4'-P energy: -10.809 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -11.965 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -3.476 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: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -127.224097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.224097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.224097 (E_RNA) where: Base-Base interactions energy: -69.926 where: short stacking energy: -42.945 Base-Backbone interact. energy: -0.162 local terms energy: -57.135645 where: bonds (distance) C4'-P energy: -7.799 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -3.340 tors. eta vs tors. theta energy: -6.277 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: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -88.003724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.003724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.003724 (E_RNA) where: Base-Base interactions energy: -36.215 where: short stacking energy: -26.510 Base-Backbone interact. energy: -0.421 local terms energy: -51.617962 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -13.096 flat angles C4'-P-C4' energy: -12.093 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -2.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -276.009818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.009818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.009818 (E_RNA) where: Base-Base interactions energy: -192.106 where: short stacking energy: -80.303 Base-Backbone interact. energy: -0.410 local terms energy: -83.876199 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -16.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -244.452352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.452352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.452352 (E_RNA) where: Base-Base interactions energy: -161.914 where: short stacking energy: -62.583 Base-Backbone interact. energy: 2.572 local terms energy: -85.109822 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -15.563 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: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -265.647848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.647848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.647848 (E_RNA) where: Base-Base interactions energy: -176.215 where: short stacking energy: -66.551 Base-Backbone interact. energy: -0.945 local terms energy: -88.488224 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -16.307 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: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -154.478021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.478021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.478021 (E_RNA) where: Base-Base interactions energy: -73.548 where: short stacking energy: -50.674 Base-Backbone interact. energy: -0.069 local terms energy: -81.755960 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -14.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -167.504218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.504218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.504218 (E_RNA) where: Base-Base interactions energy: -90.727 where: short stacking energy: -49.127 Base-Backbone interact. energy: -0.355 local terms energy: -77.857969 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -10.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -165.037962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.037962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.037962 (E_RNA) where: Base-Base interactions energy: -99.588 where: short stacking energy: -52.347 Base-Backbone interact. energy: -0.212 local terms energy: -65.237105 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -13.180 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -2.576 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: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -110.436184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.436184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.436184 (E_RNA) where: Base-Base interactions energy: -49.303 where: short stacking energy: -39.265 Base-Backbone interact. energy: -0.405 local terms energy: -60.727823 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -11.676 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -3.906 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: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -103.930066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.930066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.930066 (E_RNA) where: Base-Base interactions energy: -62.261 where: short stacking energy: -43.846 Base-Backbone interact. energy: 0.188 local terms energy: -42.629733 where: bonds (distance) C4'-P energy: -12.755 bonds (distance) P-C4' energy: -11.703 flat angles C4'-P-C4' energy: -6.975 flat angles P-C4'-P energy: -7.737 tors. eta vs tors. theta energy: -3.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -151.451558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.451558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.451558 (E_RNA) where: Base-Base interactions energy: -80.336 where: short stacking energy: -41.016 Base-Backbone interact. energy: -0.078 local terms energy: -71.037271 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -12.142 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: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -99.201981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.201981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.201981 (E_RNA) where: Base-Base interactions energy: -47.725 where: short stacking energy: -42.863 Base-Backbone interact. energy: -0.263 local terms energy: -51.245311 where: bonds (distance) C4'-P energy: -7.069 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -4.367 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: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -265.494114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.494114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.494114 (E_RNA) where: Base-Base interactions energy: -174.026 where: short stacking energy: -67.822 Base-Backbone interact. energy: -1.723 local terms energy: -89.745151 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -17.214 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: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -273.316880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.316880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.316880 (E_RNA) where: Base-Base interactions energy: -189.842 where: short stacking energy: -75.614 Base-Backbone interact. energy: -0.684 local terms energy: -82.791471 where: bonds (distance) C4'-P energy: -11.147 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -16.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -223.816995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.816995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.816995 (E_RNA) where: Base-Base interactions energy: -149.090 where: short stacking energy: -59.918 Base-Backbone interact. energy: -0.333 local terms energy: -74.393814 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -5.704 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: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -179.240750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.240750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.240750 (E_RNA) where: Base-Base interactions energy: -99.287 where: short stacking energy: -58.424 Base-Backbone interact. energy: -0.192 local terms energy: -79.762121 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -12.387 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: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -192.984002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.984002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.984002 (E_RNA) where: Base-Base interactions energy: -124.314 where: short stacking energy: -56.629 Base-Backbone interact. energy: -0.612 local terms energy: -68.531806 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -5.049 tors. eta vs tors. theta energy: -11.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -153.369858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.369858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.369858 (E_RNA) where: Base-Base interactions energy: -89.058 where: short stacking energy: -27.916 Base-Backbone interact. energy: 1.360 local terms energy: -65.671665 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -7.869 tors. eta vs tors. theta energy: -7.635 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: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -152.540078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.540078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.540078 (E_RNA) where: Base-Base interactions energy: -80.690 where: short stacking energy: -43.588 Base-Backbone interact. energy: -0.294 local terms energy: -71.556224 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -4.553 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: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -148.156954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.156954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.156954 (E_RNA) where: Base-Base interactions energy: -87.082 where: short stacking energy: -43.318 Base-Backbone interact. energy: -0.110 local terms energy: -62.179495 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -7.454 tors. eta vs tors. theta energy: -5.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -101.997037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.997037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.997037 (E_RNA) where: Base-Base interactions energy: -45.535 where: short stacking energy: -28.583 Base-Backbone interact. energy: -0.148 local terms energy: -57.957764 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: 2.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -96.434232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.434232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.434232 (E_RNA) where: Base-Base interactions energy: -42.194 where: short stacking energy: -25.104 Base-Backbone interact. energy: -0.277 local terms energy: -54.313608 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -7.879 flat angles P-C4'-P energy: -5.482 tors. eta vs tors. theta energy: 0.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -278.300184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.300184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.300184 (E_RNA) where: Base-Base interactions energy: -189.925 where: short stacking energy: -80.555 Base-Backbone interact. energy: -0.980 local terms energy: -87.395799 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -22.090 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: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -266.506105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.506105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.506105 (E_RNA) where: Base-Base interactions energy: -189.366 where: short stacking energy: -76.749 Base-Backbone interact. energy: 1.784 local terms energy: -79.066665 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -15.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -231.396466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.396466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.396466 (E_RNA) where: Base-Base interactions energy: -151.610 where: short stacking energy: -62.665 Base-Backbone interact. energy: -0.454 local terms energy: -79.332349 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -12.085 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: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -190.290236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.290236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.290236 (E_RNA) where: Base-Base interactions energy: -116.860 where: short stacking energy: -59.318 Base-Backbone interact. energy: -0.360 local terms energy: -73.228915 where: bonds (distance) C4'-P energy: -12.535 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -11.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -209.868476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.868476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.868476 (E_RNA) where: Base-Base interactions energy: -129.670 where: short stacking energy: -65.803 Base-Backbone interact. energy: 0.038 local terms energy: -80.236280 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -11.254 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: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -166.309023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.309023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.309023 (E_RNA) where: Base-Base interactions energy: -92.820 where: short stacking energy: -46.700 Base-Backbone interact. energy: 0.131 local terms energy: -74.348589 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -9.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -178.794287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.794287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.794287 (E_RNA) where: Base-Base interactions energy: -102.732 where: short stacking energy: -55.570 Base-Backbone interact. energy: 1.676 local terms energy: -77.888041 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -11.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -132.488097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.488097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.488097 (E_RNA) where: Base-Base interactions energy: -77.291 where: short stacking energy: -33.030 Base-Backbone interact. energy: 0.720 local terms energy: -56.077823 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: 1.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -109.516412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.516412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.516412 (E_RNA) where: Base-Base interactions energy: -49.458 where: short stacking energy: -34.291 Base-Backbone interact. energy: -0.857 local terms energy: -59.201986 where: bonds (distance) C4'-P energy: -11.579 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -4.080 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: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -108.004352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.004352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.004352 (E_RNA) where: Base-Base interactions energy: -43.452 where: short stacking energy: -39.851 Base-Backbone interact. energy: -2.350 local terms energy: -63.399587 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -3.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -281.383228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.383228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.383228 (E_RNA) where: Base-Base interactions energy: -194.215 where: short stacking energy: -71.170 Base-Backbone interact. energy: -0.042 local terms energy: -87.828591 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -15.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -281.737749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.737749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.737749 (E_RNA) where: Base-Base interactions energy: -190.310 where: short stacking energy: -81.305 Base-Backbone interact. energy: -0.409 local terms energy: -91.019040 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -19.591 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: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -237.122066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.122066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.122066 (E_RNA) where: Base-Base interactions energy: -155.242 where: short stacking energy: -68.604 Base-Backbone interact. energy: -0.562 local terms energy: -81.318007 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -11.111 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: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -213.895364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.895364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.895364 (E_RNA) where: Base-Base interactions energy: -127.493 where: short stacking energy: -53.919 Base-Backbone interact. energy: -0.517 local terms energy: -86.461887 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -15.908 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: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -200.892719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.892719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.892719 (E_RNA) where: Base-Base interactions energy: -122.051 where: short stacking energy: -63.181 Base-Backbone interact. energy: -0.642 local terms energy: -79.321864 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -15.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -152.354523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.354523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.354523 (E_RNA) where: Base-Base interactions energy: -91.403 where: short stacking energy: -48.766 Base-Backbone interact. energy: 0.606 local terms energy: -61.556900 where: bonds (distance) C4'-P energy: -9.917 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -5.403 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: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -99.684357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.684357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.684357 (E_RNA) where: Base-Base interactions energy: -36.408 where: short stacking energy: -29.162 Base-Backbone interact. energy: -0.410 local terms energy: -62.865548 where: bonds (distance) C4'-P energy: -10.217 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: 0.135 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: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -106.176993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.176993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.176993 (E_RNA) where: Base-Base interactions energy: -50.059 where: short stacking energy: -30.100 Base-Backbone interact. energy: -0.786 local terms energy: -55.544174 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -11.416 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -2.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -112.081880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.081880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.081880 (E_RNA) where: Base-Base interactions energy: -57.628 where: short stacking energy: -37.792 Base-Backbone interact. energy: -0.157 local terms energy: -57.645186 where: bonds (distance) C4'-P energy: -9.670 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -11.189 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -4.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.348 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -85.571370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.571370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.571370 (E_RNA) where: Base-Base interactions energy: -26.874 where: short stacking energy: -26.248 Base-Backbone interact. energy: 1.988 local terms energy: -60.692449 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -13.999 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -0.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -279.235128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.235128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.235128 (E_RNA) where: Base-Base interactions energy: -187.485 where: short stacking energy: -80.871 Base-Backbone interact. energy: -0.126 local terms energy: -91.624174 where: bonds (distance) C4'-P energy: -12.614 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -19.625 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: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -280.382154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.382154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.382154 (E_RNA) where: Base-Base interactions energy: -185.136 where: short stacking energy: -80.902 Base-Backbone interact. energy: -0.238 local terms energy: -95.008097 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -22.486 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: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -229.329270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.329270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.329270 (E_RNA) where: Base-Base interactions energy: -159.081 where: short stacking energy: -71.257 Base-Backbone interact. energy: -0.824 local terms energy: -69.424747 where: bonds (distance) C4'-P energy: -11.607 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -11.555 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: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -222.980610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.980610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.980610 (E_RNA) where: Base-Base interactions energy: -147.759 where: short stacking energy: -54.355 Base-Backbone interact. energy: -0.699 local terms energy: -74.523193 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -7.908 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: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -179.908907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.908907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.908907 (E_RNA) where: Base-Base interactions energy: -108.596 where: short stacking energy: -48.832 Base-Backbone interact. energy: -0.713 local terms energy: -71.712886 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -12.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -188.293021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.293021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.293021 (E_RNA) where: Base-Base interactions energy: -109.188 where: short stacking energy: -57.967 Base-Backbone interact. energy: -0.307 local terms energy: -78.797633 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -13.342 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: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -110.272365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.272365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.272365 (E_RNA) where: Base-Base interactions energy: -45.451 where: short stacking energy: -32.574 Base-Backbone interact. energy: 0.139 local terms energy: -65.303575 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: 1.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -114.995944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.995944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.995944 (E_RNA) where: Base-Base interactions energy: -50.203 where: short stacking energy: -37.249 Base-Backbone interact. energy: 1.217 local terms energy: -67.557828 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -7.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -103.224548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.224548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.224548 (E_RNA) where: Base-Base interactions energy: -39.654 where: short stacking energy: -27.187 Base-Backbone interact. energy: -0.261 local terms energy: -63.309614 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -5.034 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: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -86.925818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.925818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.925818 (E_RNA) where: Base-Base interactions energy: -35.581 where: short stacking energy: -24.023 Base-Backbone interact. energy: -0.259 local terms energy: -51.166045 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: 2.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -282.797876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.797876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.797876 (E_RNA) where: Base-Base interactions energy: -189.484 where: short stacking energy: -78.249 Base-Backbone interact. energy: -0.721 local terms energy: -92.593518 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -21.690 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: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -268.399168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.399168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.399168 (E_RNA) where: Base-Base interactions energy: -177.916 where: short stacking energy: -84.216 Base-Backbone interact. energy: -0.161 local terms energy: -90.322005 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -18.156 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: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -233.399066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.399066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.399066 (E_RNA) where: Base-Base interactions energy: -153.705 where: short stacking energy: -67.964 Base-Backbone interact. energy: 1.118 local terms energy: -82.027213 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -16.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -213.110128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.110128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.110128 (E_RNA) where: Base-Base interactions energy: -137.479 where: short stacking energy: -62.967 Base-Backbone interact. energy: -0.034 local terms energy: -75.596994 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: -12.872 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: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -196.890045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.890045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.890045 (E_RNA) where: Base-Base interactions energy: -127.297 where: short stacking energy: -61.345 Base-Backbone interact. energy: -0.148 local terms energy: -70.408128 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -9.254 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: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -168.757241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.757241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.757241 (E_RNA) where: Base-Base interactions energy: -106.830 where: short stacking energy: -49.475 Base-Backbone interact. energy: -2.117 local terms energy: -60.858771 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -11.835 flat angles P-C4'-P energy: -5.307 tors. eta vs tors. theta energy: -5.940 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: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -114.255707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.255707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.255707 (E_RNA) where: Base-Base interactions energy: -45.386 where: short stacking energy: -29.918 Base-Backbone interact. energy: -0.275 local terms energy: -68.594630 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -0.943 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: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -95.632461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.632461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.632461 (E_RNA) where: Base-Base interactions energy: -32.169 where: short stacking energy: -21.443 Base-Backbone interact. energy: -0.474 local terms energy: -64.795639 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -11.499 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -5.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.805 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -110.378021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.378021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.378021 (E_RNA) where: Base-Base interactions energy: -59.748 where: short stacking energy: -32.407 Base-Backbone interact. energy: -0.294 local terms energy: -51.737296 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -12.918 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: 2.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -85.246003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.246003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.246003 (E_RNA) where: Base-Base interactions energy: -30.741 where: short stacking energy: -20.556 Base-Backbone interact. energy: -1.109 local terms energy: -53.395312 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -8.375 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: 0.704 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: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -291.545979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.545979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.545979 (E_RNA) where: Base-Base interactions energy: -195.302 where: short stacking energy: -85.927 Base-Backbone interact. energy: 0.105 local terms energy: -96.348734 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -20.934 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: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -279.916083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.916083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.916083 (E_RNA) where: Base-Base interactions energy: -179.975 where: short stacking energy: -90.398 Base-Backbone interact. energy: -0.285 local terms energy: -99.655660 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -25.542 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: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -234.018606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.018606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.018606 (E_RNA) where: Base-Base interactions energy: -155.326 where: short stacking energy: -58.887 Base-Backbone interact. energy: -0.176 local terms energy: -78.516771 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -10.100 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: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -235.758113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.758113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.758113 (E_RNA) where: Base-Base interactions energy: -155.444 where: short stacking energy: -61.830 Base-Backbone interact. energy: 1.130 local terms energy: -81.444237 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -11.390 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: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -215.673225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.673225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.673225 (E_RNA) where: Base-Base interactions energy: -138.184 where: short stacking energy: -60.847 Base-Backbone interact. energy: 0.661 local terms energy: -78.149990 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -11.279 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: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -159.085201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.085201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.085201 (E_RNA) where: Base-Base interactions energy: -90.523 where: short stacking energy: -48.560 Base-Backbone interact. energy: 2.030 local terms energy: -70.647566 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -6.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -93.540345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.540345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.540345 (E_RNA) where: Base-Base interactions energy: -33.298 where: short stacking energy: -28.758 Base-Backbone interact. energy: -0.624 local terms energy: -59.976796 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: 4.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -94.105223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.105223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.105223 (E_RNA) where: Base-Base interactions energy: -35.047 where: short stacking energy: -27.147 Base-Backbone interact. energy: -0.699 local terms energy: -58.728261 where: bonds (distance) C4'-P energy: -11.811 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -4.027 tors. eta vs tors. theta energy: -7.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -167.122528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.122528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.122528 (E_RNA) where: Base-Base interactions energy: -99.361 where: short stacking energy: -44.101 Base-Backbone interact. energy: 0.480 local terms energy: -68.415438 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -5.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -98.054882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.054882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.054882 (E_RNA) where: Base-Base interactions energy: -40.712 where: short stacking energy: -37.020 Base-Backbone interact. energy: -0.392 local terms energy: -57.408401 where: bonds (distance) C4'-P energy: -9.096 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -7.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -299.387496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.387496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.387496 (E_RNA) where: Base-Base interactions energy: -200.780 where: short stacking energy: -84.377 Base-Backbone interact. energy: -0.121 local terms energy: -98.485812 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -22.476 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: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -292.328515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.328515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.328515 (E_RNA) where: Base-Base interactions energy: -200.283 where: short stacking energy: -81.447 Base-Backbone interact. energy: -0.458 local terms energy: -91.587980 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -21.708 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: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -229.922723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.922723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.922723 (E_RNA) where: Base-Base interactions energy: -152.249 where: short stacking energy: -63.270 Base-Backbone interact. energy: -0.203 local terms energy: -77.470799 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -14.867 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: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -247.910550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.910550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.910550 (E_RNA) where: Base-Base interactions energy: -163.182 where: short stacking energy: -75.484 Base-Backbone interact. energy: -0.206 local terms energy: -84.523252 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -17.051 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: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -178.668018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.668018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.668018 (E_RNA) where: Base-Base interactions energy: -101.166 where: short stacking energy: -64.645 Base-Backbone interact. energy: -0.586 local terms energy: -77.001736 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -14.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -167.738775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.738775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.738775 (E_RNA) where: Base-Base interactions energy: -90.355 where: short stacking energy: -38.521 Base-Backbone interact. energy: -0.399 local terms energy: -76.985049 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -12.934 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: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -106.978393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.978393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.978393 (E_RNA) where: Base-Base interactions energy: -40.539 where: short stacking energy: -33.835 Base-Backbone interact. energy: -0.231 local terms energy: -66.209140 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -10.301 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -6.122 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: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -177.271350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.271350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.271350 (E_RNA) where: Base-Base interactions energy: -105.732 where: short stacking energy: -46.301 Base-Backbone interact. energy: 0.064 local terms energy: -71.603450 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -14.550 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -90.661571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.661571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.661571 (E_RNA) where: Base-Base interactions energy: -39.547 where: short stacking energy: -24.761 Base-Backbone interact. energy: -0.484 local terms energy: -50.927968 where: bonds (distance) C4'-P energy: -10.680 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: 4.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -86.472073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.472073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.472073 (E_RNA) where: Base-Base interactions energy: -38.122 where: short stacking energy: -27.994 Base-Backbone interact. energy: -0.239 local terms energy: -49.054790 where: bonds (distance) C4'-P energy: -9.589 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -5.718 tors. eta vs tors. theta energy: 3.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -301.362394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.362394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.362394 (E_RNA) where: Base-Base interactions energy: -201.200 where: short stacking energy: -79.252 Base-Backbone interact. energy: -0.013 local terms energy: -100.149839 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -22.184 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: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -311.362373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.362373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.362373 (E_RNA) where: Base-Base interactions energy: -207.335 where: short stacking energy: -86.659 Base-Backbone interact. energy: -0.928 local terms energy: -103.099587 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -26.167 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: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -249.960324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.960324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.960324 (E_RNA) where: Base-Base interactions energy: -161.249 where: short stacking energy: -61.402 Base-Backbone interact. energy: -0.597 local terms energy: -88.114729 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -11.660 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: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -230.667328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.667328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.667328 (E_RNA) where: Base-Base interactions energy: -143.604 where: short stacking energy: -59.041 Base-Backbone interact. energy: -0.954 local terms energy: -86.110154 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -17.221 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: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -163.630030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.630030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.630030 (E_RNA) where: Base-Base interactions energy: -95.750 where: short stacking energy: -56.152 Base-Backbone interact. energy: -0.432 local terms energy: -68.788702 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -7.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -166.877473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.877473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.877473 (E_RNA) where: Base-Base interactions energy: -92.646 where: short stacking energy: -52.113 Base-Backbone interact. energy: -1.334 local terms energy: -74.270370 where: bonds (distance) C4'-P energy: -12.162 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -10.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -226.861795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.861795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.861795 (E_RNA) where: Base-Base interactions energy: -153.130 where: short stacking energy: -64.925 Base-Backbone interact. energy: -0.908 local terms energy: -72.823978 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -16.611 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: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -110.747309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.747309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.747309 (E_RNA) where: Base-Base interactions energy: -53.389 where: short stacking energy: -35.529 Base-Backbone interact. energy: -0.860 local terms energy: -56.498356 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -10.490 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -0.752 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: 9, replica: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -100.307557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.307557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.307557 (E_RNA) where: Base-Base interactions energy: -35.197 where: short stacking energy: -24.682 Base-Backbone interact. energy: -1.002 local terms energy: -64.810871 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -5.676 tors. eta vs tors. theta energy: -5.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -119.443211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.443211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.443211 (E_RNA) where: Base-Base interactions energy: -66.645 where: short stacking energy: -30.156 Base-Backbone interact. energy: -0.116 local terms energy: -52.725397 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -12.956 flat angles P-C4'-P energy: -14.156 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: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -292.161063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.161063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.161063 (E_RNA) where: Base-Base interactions energy: -193.520 where: short stacking energy: -86.395 Base-Backbone interact. energy: -0.357 local terms energy: -98.284318 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -22.816 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: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -301.732447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.732447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.732447 (E_RNA) where: Base-Base interactions energy: -207.312 where: short stacking energy: -77.927 Base-Backbone interact. energy: -0.720 local terms energy: -93.700646 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -22.274 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: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -248.200567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.200567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.200567 (E_RNA) where: Base-Base interactions energy: -169.135 where: short stacking energy: -66.832 Base-Backbone interact. energy: -0.133 local terms energy: -78.932261 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -13.712 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: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -265.271122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.271122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.271122 (E_RNA) where: Base-Base interactions energy: -169.271 where: short stacking energy: -81.923 Base-Backbone interact. energy: -0.640 local terms energy: -95.360339 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -15.916 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: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -186.719986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.719986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.719986 (E_RNA) where: Base-Base interactions energy: -121.974 where: short stacking energy: -58.611 Base-Backbone interact. energy: -0.294 local terms energy: -64.852228 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -9.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -216.480363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.480363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.480363 (E_RNA) where: Base-Base interactions energy: -142.063 where: short stacking energy: -56.168 Base-Backbone interact. energy: -0.427 local terms energy: -73.990440 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -9.423 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: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -153.418128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.418128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.418128 (E_RNA) where: Base-Base interactions energy: -88.713 where: short stacking energy: -38.572 Base-Backbone interact. energy: -0.748 local terms energy: -64.903740 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -6.570 tors. eta vs tors. theta energy: -6.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -113.131660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.131660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.131660 (E_RNA) where: Base-Base interactions energy: -52.760 where: short stacking energy: -27.053 Base-Backbone interact. energy: -0.326 local terms energy: -61.465496 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -1.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.420 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -94.607985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.607985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.607985 (E_RNA) where: Base-Base interactions energy: -30.680 where: short stacking energy: -18.261 Base-Backbone interact. energy: -0.053 local terms energy: -65.486382 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -0.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.612 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -84.800457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.800457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.800457 (E_RNA) where: Base-Base interactions energy: -36.429 where: short stacking energy: -23.192 Base-Backbone interact. energy: -0.453 local terms energy: -48.489621 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: 9.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -294.159378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.159378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.159378 (E_RNA) where: Base-Base interactions energy: -202.724 where: short stacking energy: -80.693 Base-Backbone interact. energy: -0.233 local terms energy: -91.203191 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -19.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -303.770283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.770283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.770283 (E_RNA) where: Base-Base interactions energy: -209.140 where: short stacking energy: -84.731 Base-Backbone interact. energy: -0.580 local terms energy: -94.050359 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -21.222 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: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -277.948872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.948872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.948872 (E_RNA) where: Base-Base interactions energy: -186.273 where: short stacking energy: -94.134 Base-Backbone interact. energy: -0.417 local terms energy: -91.259228 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -25.579 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: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -237.400650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.400650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.400650 (E_RNA) where: Base-Base interactions energy: -151.291 where: short stacking energy: -60.648 Base-Backbone interact. energy: -0.096 local terms energy: -86.065957 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -17.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -239.723930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.723930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.723930 (E_RNA) where: Base-Base interactions energy: -153.147 where: short stacking energy: -69.162 Base-Backbone interact. energy: -0.315 local terms energy: -86.261962 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -20.604 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: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -177.676084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.676084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.676084 (E_RNA) where: Base-Base interactions energy: -107.439 where: short stacking energy: -56.134 Base-Backbone interact. energy: -0.192 local terms energy: -72.015054 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -5.881 tors. eta vs tors. theta energy: -10.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.970 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -108.041573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.041573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.041573 (E_RNA) where: Base-Base interactions energy: -33.352 where: short stacking energy: -27.371 Base-Backbone interact. energy: -0.326 local terms energy: -74.648206 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -1.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -149.882219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.882219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.882219 (E_RNA) where: Base-Base interactions energy: -81.627 where: short stacking energy: -36.734 Base-Backbone interact. energy: -0.190 local terms energy: -68.065211 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -3.359 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: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -90.330651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.330651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.330651 (E_RNA) where: Base-Base interactions energy: -40.782 where: short stacking energy: -34.334 Base-Backbone interact. energy: -0.187 local terms energy: -51.903560 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -11.404 flat angles P-C4'-P energy: -12.246 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: 2.542 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -106.309445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.309445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.309445 (E_RNA) where: Base-Base interactions energy: -54.168 where: short stacking energy: -32.683 Base-Backbone interact. energy: 2.470 local terms energy: -54.611087 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: 3.210 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: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -300.614006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.614006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.614006 (E_RNA) where: Base-Base interactions energy: -199.241 where: short stacking energy: -81.840 Base-Backbone interact. energy: -0.092 local terms energy: -101.281038 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -21.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -321.632174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.632174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.632174 (E_RNA) where: Base-Base interactions energy: -222.205 where: short stacking energy: -91.757 Base-Backbone interact. energy: -0.318 local terms energy: -99.109193 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -23.675 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: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -283.572890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.572890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.572890 (E_RNA) where: Base-Base interactions energy: -186.702 where: short stacking energy: -82.566 Base-Backbone interact. energy: -0.516 local terms energy: -96.354880 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -25.679 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: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -261.237818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.237818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.237818 (E_RNA) where: Base-Base interactions energy: -175.843 where: short stacking energy: -75.920 Base-Backbone interact. energy: 0.015 local terms energy: -85.410130 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -16.997 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: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -260.461587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.461587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.461587 (E_RNA) where: Base-Base interactions energy: -166.801 where: short stacking energy: -76.797 Base-Backbone interact. energy: -0.099 local terms energy: -93.562022 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -21.684 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: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -162.022998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.022998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.022998 (E_RNA) where: Base-Base interactions energy: -97.003 where: short stacking energy: -39.435 Base-Backbone interact. energy: 2.969 local terms energy: -68.055058 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -3.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -116.759202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.759202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.759202 (E_RNA) where: Base-Base interactions energy: -49.620 where: short stacking energy: -26.637 Base-Backbone interact. energy: -0.455 local terms energy: -69.328583 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: 0.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.644 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -101.915142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.915142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.915142 (E_RNA) where: Base-Base interactions energy: -30.767 where: short stacking energy: -27.074 Base-Backbone interact. energy: -0.824 local terms energy: -71.113330 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: 0.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -142.882143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.882143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.882143 (E_RNA) where: Base-Base interactions energy: -68.225 where: short stacking energy: -32.097 Base-Backbone interact. energy: -1.168 local terms energy: -73.489650 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -7.929 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: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -91.268866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.268866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.268866 (E_RNA) where: Base-Base interactions energy: -27.733 where: short stacking energy: -25.199 Base-Backbone interact. energy: -0.299 local terms energy: -64.049707 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: 1.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -304.672757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.672757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.672757 (E_RNA) where: Base-Base interactions energy: -203.895 where: short stacking energy: -79.590 Base-Backbone interact. energy: -0.480 local terms energy: -100.298429 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -24.113 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: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -284.658294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.658294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.658294 (E_RNA) where: Base-Base interactions energy: -195.183 where: short stacking energy: -80.634 Base-Backbone interact. energy: -0.284 local terms energy: -89.271995 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -16.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -289.357263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.357263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.357263 (E_RNA) where: Base-Base interactions energy: -197.789 where: short stacking energy: -82.936 Base-Backbone interact. energy: -0.014 local terms energy: -91.553471 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -23.860 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: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -251.588512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.588512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.588512 (E_RNA) where: Base-Base interactions energy: -169.577 where: short stacking energy: -81.081 Base-Backbone interact. energy: -0.394 local terms energy: -82.337614 where: bonds (distance) C4'-P energy: -12.834 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -17.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -255.476444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.476444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.476444 (E_RNA) where: Base-Base interactions energy: -171.808 where: short stacking energy: -84.636 Base-Backbone interact. energy: -0.053 local terms energy: -83.615417 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -18.692 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: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -156.913645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.913645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.913645 (E_RNA) where: Base-Base interactions energy: -87.634 where: short stacking energy: -40.159 Base-Backbone interact. energy: -0.546 local terms energy: -70.512740 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -5.813 tors. eta vs tors. theta energy: -8.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.779 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -126.483328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.483328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.483328 (E_RNA) where: Base-Base interactions energy: -62.142 where: short stacking energy: -31.641 Base-Backbone interact. energy: -0.170 local terms energy: -64.178755 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -13.732 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -0.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -128.527995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.527995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.527995 (E_RNA) where: Base-Base interactions energy: -68.835 where: short stacking energy: -39.695 Base-Backbone interact. energy: -0.399 local terms energy: -59.670363 where: bonds (distance) C4'-P energy: -8.024 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -1.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -145.122542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.122542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.122542 (E_RNA) where: Base-Base interactions energy: -84.893 where: short stacking energy: -40.664 Base-Backbone interact. energy: -0.545 local terms energy: -59.684674 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -13.236 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -1.891 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: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -93.906497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.906497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.906497 (E_RNA) where: Base-Base interactions energy: -43.037 where: short stacking energy: -33.906 Base-Backbone interact. energy: -0.573 local terms energy: -50.297201 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -12.439 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: 0.325 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: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -334.060025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.060025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.060025 (E_RNA) where: Base-Base interactions energy: -234.692 where: short stacking energy: -97.270 Base-Backbone interact. energy: -1.574 local terms energy: -97.794160 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -26.003 Dist. restrs. and SS energy: 0.000 (S_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: 25 Temperature: 0.950000 Total energy: -286.785914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.785914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.785914 (E_RNA) where: Base-Base interactions energy: -186.094 where: short stacking energy: -80.909 Base-Backbone interact. energy: -0.067 local terms energy: -100.625507 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -24.851 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: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -269.340450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.340450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.340450 (E_RNA) where: Base-Base interactions energy: -184.746 where: short stacking energy: -71.899 Base-Backbone interact. energy: 2.628 local terms energy: -87.222173 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -19.472 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: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -266.594040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.594040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.594040 (E_RNA) where: Base-Base interactions energy: -175.055 where: short stacking energy: -87.130 Base-Backbone interact. energy: -0.001 local terms energy: -91.537604 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -22.954 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: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -251.119587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.119587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.119587 (E_RNA) where: Base-Base interactions energy: -165.639 where: short stacking energy: -78.969 Base-Backbone interact. energy: -0.119 local terms energy: -85.360834 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -22.449 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: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -154.824670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.824670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.824670 (E_RNA) where: Base-Base interactions energy: -87.355 where: short stacking energy: -41.423 Base-Backbone interact. energy: 0.670 local terms energy: -68.139474 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -6.575 tors. eta vs tors. theta energy: -2.202 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: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -115.052881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.052881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.052881 (E_RNA) where: Base-Base interactions energy: -49.363 where: short stacking energy: -47.587 Base-Backbone interact. energy: -0.480 local terms energy: -65.209581 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -4.170 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: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -137.174110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.174110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.174110 (E_RNA) where: Base-Base interactions energy: -82.344 where: short stacking energy: -38.611 Base-Backbone interact. energy: 4.551 local terms energy: -59.380909 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -4.094 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -5.171 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: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -103.364659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.364659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.364659 (E_RNA) where: Base-Base interactions energy: -33.008 where: short stacking energy: -29.910 Base-Backbone interact. energy: -0.448 local terms energy: -69.908825 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -1.663 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: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -86.063855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.063855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.063855 (E_RNA) where: Base-Base interactions energy: -33.309 where: short stacking energy: -24.906 Base-Backbone interact. energy: -0.609 local terms energy: -53.283514 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -2.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -328.156963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.156963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.156963 (E_RNA) where: Base-Base interactions energy: -225.212 where: short stacking energy: -90.781 Base-Backbone interact. energy: -1.087 local terms energy: -101.858111 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -14.050 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: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -278.749148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.749148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.749148 (E_RNA) where: Base-Base interactions energy: -180.470 where: short stacking energy: -91.300 Base-Backbone interact. energy: -0.138 local terms energy: -98.141220 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -28.587 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: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -253.544195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.544195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.544195 (E_RNA) where: Base-Base interactions energy: -167.783 where: short stacking energy: -76.194 Base-Backbone interact. energy: -0.228 local terms energy: -85.532572 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -17.346 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: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -267.997866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.997866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.997866 (E_RNA) where: Base-Base interactions energy: -176.984 where: short stacking energy: -76.999 Base-Backbone interact. energy: -0.312 local terms energy: -90.845121 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -18.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -246.578652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.578652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.578652 (E_RNA) where: Base-Base interactions energy: -165.208 where: short stacking energy: -66.190 Base-Backbone interact. energy: -1.001 local terms energy: -80.369850 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -14.943 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: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -158.119616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.119616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.119616 (E_RNA) where: Base-Base interactions energy: -92.991 where: short stacking energy: -50.793 Base-Backbone interact. energy: -0.207 local terms energy: -64.966571 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -12.536 flat angles P-C4'-P energy: -3.847 tors. eta vs tors. theta energy: -7.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -164.990006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.990006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.990006 (E_RNA) where: Base-Base interactions energy: -100.689 where: short stacking energy: -48.413 Base-Backbone interact. energy: -0.566 local terms energy: -63.735041 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -5.514 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: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -108.290760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.290760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.290760 (E_RNA) where: Base-Base interactions energy: -45.386 where: short stacking energy: -40.842 Base-Backbone interact. energy: -0.152 local terms energy: -63.217660 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -6.967 tors. eta vs tors. theta energy: -5.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -103.373164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.373164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.373164 (E_RNA) where: Base-Base interactions energy: -34.713 where: short stacking energy: -29.540 Base-Backbone interact. energy: -0.314 local terms energy: -68.345245 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -3.492 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: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -92.225367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.225367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.225367 (E_RNA) where: Base-Base interactions energy: -34.589 where: short stacking energy: -25.750 Base-Backbone interact. energy: -0.386 local terms energy: -57.439509 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -0.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -348.305210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.305210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.305210 (E_RNA) where: Base-Base interactions energy: -239.508 where: short stacking energy: -96.876 Base-Backbone interact. energy: -0.716 local terms energy: -108.081519 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -26.776 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: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -287.060888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.060888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.060888 (E_RNA) where: Base-Base interactions energy: -196.313 where: short stacking energy: -84.513 Base-Backbone interact. energy: -0.106 local terms energy: -90.641414 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -19.644 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: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -257.907489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.907489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.907489 (E_RNA) where: Base-Base interactions energy: -170.193 where: short stacking energy: -79.036 Base-Backbone interact. energy: -0.103 local terms energy: -87.611914 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -18.555 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: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -254.093622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.093622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.093622 (E_RNA) where: Base-Base interactions energy: -164.516 where: short stacking energy: -71.540 Base-Backbone interact. energy: -0.438 local terms energy: -89.138852 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -17.326 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: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -225.546414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.546414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.546414 (E_RNA) where: Base-Base interactions energy: -151.153 where: short stacking energy: -57.739 Base-Backbone interact. energy: -0.111 local terms energy: -74.282954 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -9.040 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: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -156.256858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.256858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.256858 (E_RNA) where: Base-Base interactions energy: -89.392 where: short stacking energy: -42.195 Base-Backbone interact. energy: -0.279 local terms energy: -66.585591 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -12.744 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -3.656 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: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -154.303753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.303753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.303753 (E_RNA) where: Base-Base interactions energy: -91.655 where: short stacking energy: -50.308 Base-Backbone interact. energy: -1.162 local terms energy: -61.486503 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -11.577 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: -6.807 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: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -105.594155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.594155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.594155 (E_RNA) where: Base-Base interactions energy: -47.203 where: short stacking energy: -42.138 Base-Backbone interact. energy: -0.086 local terms energy: -58.601434 where: bonds (distance) C4'-P energy: -8.819 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -3.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -89.547494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.547494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.547494 (E_RNA) where: Base-Base interactions energy: -32.929 where: short stacking energy: -31.560 Base-Backbone interact. energy: 0.077 local terms energy: -56.695847 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: 0.846 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: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -100.900862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.900862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.900862 (E_RNA) where: Base-Base interactions energy: -44.724 where: short stacking energy: -28.499 Base-Backbone interact. energy: 0.273 local terms energy: -56.450021 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: 1.672 tors. eta vs tors. theta energy: -2.562 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: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -341.562688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.562688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.562688 (E_RNA) where: Base-Base interactions energy: -238.075 where: short stacking energy: -90.733 Base-Backbone interact. energy: -1.475 local terms energy: -102.012743 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -28.130 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: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -292.962150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.962150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.962150 (E_RNA) where: Base-Base interactions energy: -206.501 where: short stacking energy: -81.332 Base-Backbone interact. energy: -0.063 local terms energy: -86.398546 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -14.377 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: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -274.266193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.266193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.266193 (E_RNA) where: Base-Base interactions energy: -183.533 where: short stacking energy: -70.020 Base-Backbone interact. energy: -1.426 local terms energy: -89.792896 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -16.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -256.063460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.063460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.063460 (E_RNA) where: Base-Base interactions energy: -162.733 where: short stacking energy: -79.746 Base-Backbone interact. energy: -0.000 local terms energy: -93.329934 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -25.633 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: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -259.911963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.911963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.911963 (E_RNA) where: Base-Base interactions energy: -179.995 where: short stacking energy: -73.945 Base-Backbone interact. energy: 1.508 local terms energy: -81.425116 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -16.747 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: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -172.110160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.110160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.110160 (E_RNA) where: Base-Base interactions energy: -99.730 where: short stacking energy: -54.878 Base-Backbone interact. energy: -0.095 local terms energy: -72.284828 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -9.148 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: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -144.367314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.367314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.367314 (E_RNA) where: Base-Base interactions energy: -72.849 where: short stacking energy: -28.237 Base-Backbone interact. energy: -0.713 local terms energy: -70.804837 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: 0.902 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: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -104.282398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.282398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.282398 (E_RNA) where: Base-Base interactions energy: -44.743 where: short stacking energy: -39.354 Base-Backbone interact. energy: -0.101 local terms energy: -60.736212 where: bonds (distance) C4'-P energy: -10.303 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -12.054 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -5.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -86.391351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.391351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.391351 (E_RNA) where: Base-Base interactions energy: -34.573 where: short stacking energy: -23.154 Base-Backbone interact. energy: -0.366 local terms energy: -52.113387 where: bonds (distance) C4'-P energy: -11.648 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -6.256 tors. eta vs tors. theta energy: 2.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -135.221738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.221738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.221738 (E_RNA) where: Base-Base interactions energy: -86.069 where: short stacking energy: -33.720 Base-Backbone interact. energy: -0.431 local terms energy: -48.721930 where: bonds (distance) C4'-P energy: -10.817 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -6.617 tors. eta vs tors. theta energy: -1.351 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: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -333.036614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.036614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.036614 (E_RNA) where: Base-Base interactions energy: -229.152 where: short stacking energy: -88.959 Base-Backbone interact. energy: -0.173 local terms energy: -103.711934 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -27.979 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: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -277.064594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.064594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.064594 (E_RNA) where: Base-Base interactions energy: -173.607 where: short stacking energy: -81.365 Base-Backbone interact. energy: -0.175 local terms energy: -103.282497 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -23.563 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: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -275.547523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.547523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.547523 (E_RNA) where: Base-Base interactions energy: -190.419 where: short stacking energy: -87.512 Base-Backbone interact. energy: 0.890 local terms energy: -86.018382 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -22.628 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: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -251.591087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.591087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.591087 (E_RNA) where: Base-Base interactions energy: -163.026 where: short stacking energy: -71.103 Base-Backbone interact. energy: -0.322 local terms energy: -88.243084 where: bonds (distance) C4'-P energy: -10.822 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -19.679 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: 29 Temperature: 1.100000 Total energy: -238.323231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.323231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.323231 (E_RNA) where: Base-Base interactions energy: -164.402 where: short stacking energy: -62.079 Base-Backbone interact. energy: -0.265 local terms energy: -73.656925 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -6.137 tors. eta vs tors. theta energy: -15.017 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: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -159.069103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.069103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.069103 (E_RNA) where: Base-Base interactions energy: -91.062 where: short stacking energy: -48.479 Base-Backbone interact. energy: -0.527 local terms energy: -67.480317 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -8.886 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: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -144.976329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.976329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.976329 (E_RNA) where: Base-Base interactions energy: -89.777 where: short stacking energy: -53.964 Base-Backbone interact. energy: -0.316 local terms energy: -54.882597 where: bonds (distance) C4'-P energy: -8.640 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -6.345 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: 29 Temperature: 1.250000 Total energy: -113.478244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.478244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.478244 (E_RNA) where: Base-Base interactions energy: -58.278 where: short stacking energy: -37.555 Base-Backbone interact. energy: -1.174 local terms energy: -55.354139 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -13.270 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -0.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -94.491458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.491458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.491458 (E_RNA) where: Base-Base interactions energy: -43.068 where: short stacking energy: -32.407 Base-Backbone interact. energy: -0.072 local terms energy: -51.351361 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -9.604 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: 0.039 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: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -115.279678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.279678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.279678 (E_RNA) where: Base-Base interactions energy: -59.687 where: short stacking energy: -28.814 Base-Backbone interact. energy: -0.430 local terms energy: -55.230384 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: 2.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -337.708588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.708588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.708588 (E_RNA) where: Base-Base interactions energy: -242.121 where: short stacking energy: -98.982 Base-Backbone interact. energy: -0.819 local terms energy: -94.767948 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -25.537 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: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -266.986666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.986666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.986666 (E_RNA) where: Base-Base interactions energy: -174.258 where: short stacking energy: -83.582 Base-Backbone interact. energy: -0.465 local terms energy: -92.733696 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -21.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -270.292178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.292178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.292178 (E_RNA) where: Base-Base interactions energy: -176.551 where: short stacking energy: -73.847 Base-Backbone interact. energy: -0.924 local terms energy: -92.817478 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -16.987 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: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -265.623548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.623548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.623548 (E_RNA) where: Base-Base interactions energy: -176.346 where: short stacking energy: -84.345 Base-Backbone interact. energy: -0.364 local terms energy: -91.657455 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -19.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.743 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -217.319083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.319083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.319083 (E_RNA) where: Base-Base interactions energy: -131.748 where: short stacking energy: -61.396 Base-Backbone interact. energy: -0.073 local terms energy: -85.498415 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -14.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -163.776446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.776446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.776446 (E_RNA) where: Base-Base interactions energy: -87.563 where: short stacking energy: -37.002 Base-Backbone interact. energy: -1.485 local terms energy: -74.728016 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -9.667 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: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -104.670491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.670491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.670491 (E_RNA) where: Base-Base interactions energy: -52.724 where: short stacking energy: -37.517 Base-Backbone interact. energy: -0.395 local terms energy: -52.153187 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -3.465 tors. eta vs tors. theta energy: -0.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -145.242964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.242964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.242964 (E_RNA) where: Base-Base interactions energy: -77.874 where: short stacking energy: -36.883 Base-Backbone interact. energy: -0.730 local terms energy: -66.639163 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -9.800 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: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -108.378138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.378138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.378138 (E_RNA) where: Base-Base interactions energy: -35.852 where: short stacking energy: -34.748 Base-Backbone interact. energy: -0.465 local terms energy: -72.061681 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -5.679 tors. eta vs tors. theta energy: -6.834 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: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -97.444597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.444597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.444597 (E_RNA) where: Base-Base interactions energy: -36.612 where: short stacking energy: -29.208 Base-Backbone interact. energy: -0.448 local terms energy: -60.384393 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -13.017 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -339.327524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.327524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.327524 (E_RNA) where: Base-Base interactions energy: -239.403 where: short stacking energy: -93.392 Base-Backbone interact. energy: -0.559 local terms energy: -99.364631 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -26.349 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: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -274.114896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.114896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.114896 (E_RNA) where: Base-Base interactions energy: -173.195 where: short stacking energy: -80.825 Base-Backbone interact. energy: -0.756 local terms energy: -100.163891 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -21.196 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: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -283.460835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.460835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.460835 (E_RNA) where: Base-Base interactions energy: -180.396 where: short stacking energy: -85.744 Base-Backbone interact. energy: -0.049 local terms energy: -103.015584 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -26.389 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: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -261.835699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.835699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.835699 (E_RNA) where: Base-Base interactions energy: -173.439 where: short stacking energy: -83.894 Base-Backbone interact. energy: -0.350 local terms energy: -88.046918 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -13.740 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: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -240.345687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.345687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.345687 (E_RNA) where: Base-Base interactions energy: -151.047 where: short stacking energy: -74.140 Base-Backbone interact. energy: -0.418 local terms energy: -88.880085 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -16.661 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: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -166.054666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.054666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.054666 (E_RNA) where: Base-Base interactions energy: -89.150 where: short stacking energy: -43.374 Base-Backbone interact. energy: -0.240 local terms energy: -77.478747 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -11.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -113.795312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.795312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.795312 (E_RNA) where: Base-Base interactions energy: -51.788 where: short stacking energy: -33.268 Base-Backbone interact. energy: -0.282 local terms energy: -61.725170 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -13.385 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -4.241 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: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -106.116788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.116788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.116788 (E_RNA) where: Base-Base interactions energy: -49.598 where: short stacking energy: -29.596 Base-Backbone interact. energy: -0.179 local terms energy: -56.561297 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -7.047 flat angles P-C4'-P energy: -5.205 tors. eta vs tors. theta energy: -2.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -95.038423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.038423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.038423 (E_RNA) where: Base-Base interactions energy: -36.353 where: short stacking energy: -24.266 Base-Backbone interact. energy: 1.669 local terms energy: -63.699070 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -0.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.345 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -87.959996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.959996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.959996 (E_RNA) where: Base-Base interactions energy: -30.305 where: short stacking energy: -30.305 Base-Backbone interact. energy: 1.037 local terms energy: -58.691217 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: 1.657 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: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -344.798001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.798001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.798001 (E_RNA) where: Base-Base interactions energy: -242.179 where: short stacking energy: -92.762 Base-Backbone interact. energy: -1.085 local terms energy: -101.533908 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -26.953 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: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -277.641595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.641595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.641595 (E_RNA) where: Base-Base interactions energy: -193.475 where: short stacking energy: -83.629 Base-Backbone interact. energy: -0.031 local terms energy: -84.170575 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -19.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -269.272058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.272058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.272058 (E_RNA) where: Base-Base interactions energy: -180.920 where: short stacking energy: -82.343 Base-Backbone interact. energy: -0.683 local terms energy: -87.669187 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -21.283 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: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -257.421399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.421399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.421399 (E_RNA) where: Base-Base interactions energy: -168.907 where: short stacking energy: -81.005 Base-Backbone interact. energy: -0.730 local terms energy: -87.784974 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -18.797 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: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -237.375532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.375532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.375532 (E_RNA) where: Base-Base interactions energy: -146.126 where: short stacking energy: -64.067 Base-Backbone interact. energy: -0.307 local terms energy: -90.943204 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -18.230 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: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -154.106050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.106050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.106050 (E_RNA) where: Base-Base interactions energy: -90.185 where: short stacking energy: -39.824 Base-Backbone interact. energy: -0.004 local terms energy: -64.044436 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -9.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -117.439369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.439369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.439369 (E_RNA) where: Base-Base interactions energy: -54.586 where: short stacking energy: -31.948 Base-Backbone interact. energy: -0.475 local terms energy: -62.377841 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -12.495 flat angles P-C4'-P energy: -11.289 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: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -96.055978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.055978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.055978 (E_RNA) where: Base-Base interactions energy: -31.747 where: short stacking energy: -21.320 Base-Backbone interact. energy: -0.249 local terms energy: -64.323632 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: 0.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -100.944325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.944325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.944325 (E_RNA) where: Base-Base interactions energy: -45.606 where: short stacking energy: -27.386 Base-Backbone interact. energy: 0.586 local terms energy: -55.924428 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -9.406 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: 1.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -97.830952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.830952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.830952 (E_RNA) where: Base-Base interactions energy: -39.179 where: short stacking energy: -28.300 Base-Backbone interact. energy: -0.528 local terms energy: -58.124863 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -12.731 flat angles P-C4'-P energy: -5.203 tors. eta vs tors. theta energy: 1.277 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: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -337.053642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.053642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.053642 (E_RNA) where: Base-Base interactions energy: -238.804 where: short stacking energy: -92.061 Base-Backbone interact. energy: -1.053 local terms energy: -97.196482 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -24.810 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: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -278.279269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.279269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.279269 (E_RNA) where: Base-Base interactions energy: -181.566 where: short stacking energy: -88.745 Base-Backbone interact. energy: 0.442 local terms energy: -97.155691 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -23.423 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: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -284.183346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.183346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.183346 (E_RNA) where: Base-Base interactions energy: -189.801 where: short stacking energy: -81.598 Base-Backbone interact. energy: -0.133 local terms energy: -94.249082 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -14.401 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -263.138767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.138767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.138767 (E_RNA) where: Base-Base interactions energy: -177.431 where: short stacking energy: -81.021 Base-Backbone interact. energy: -0.297 local terms energy: -85.410365 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -18.919 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: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -236.593428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.593428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.593428 (E_RNA) where: Base-Base interactions energy: -159.938 where: short stacking energy: -68.926 Base-Backbone interact. energy: -0.407 local terms energy: -76.248108 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -17.883 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: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -138.060725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.060725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.060725 (E_RNA) where: Base-Base interactions energy: -70.033 where: short stacking energy: -42.498 Base-Backbone interact. energy: 0.403 local terms energy: -68.430861 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -7.336 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: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -137.859661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.859661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.859661 (E_RNA) where: Base-Base interactions energy: -74.121 where: short stacking energy: -29.777 Base-Backbone interact. energy: -0.454 local terms energy: -63.284646 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -11.862 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -5.817 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: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -96.368291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.368291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.368291 (E_RNA) where: Base-Base interactions energy: -36.332 where: short stacking energy: -35.343 Base-Backbone interact. energy: -0.532 local terms energy: -60.395770 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -6.962 tors. eta vs tors. theta energy: -0.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -100.778564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.778564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.778564 (E_RNA) where: Base-Base interactions energy: -44.382 where: short stacking energy: -23.284 Base-Backbone interact. energy: -0.198 local terms energy: -58.173347 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -12.978 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: 1.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.975 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -86.021548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.021548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.021548 (E_RNA) where: Base-Base interactions energy: -37.055 where: short stacking energy: -19.759 Base-Backbone interact. energy: -0.522 local terms energy: -48.920148 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: 4.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -326.832909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.832909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.832909 (E_RNA) where: Base-Base interactions energy: -230.541 where: short stacking energy: -89.490 Base-Backbone interact. energy: -0.726 local terms energy: -95.565391 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -28.528 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: 34 Temperature: 0.950000 Total energy: -273.482086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.482086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.482086 (E_RNA) where: Base-Base interactions energy: -177.634 where: short stacking energy: -87.045 Base-Backbone interact. energy: -0.952 local terms energy: -94.896818 where: bonds (distance) C4'-P energy: -13.106 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -22.086 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: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -281.116362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.116362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.116362 (E_RNA) where: Base-Base interactions energy: -181.223 where: short stacking energy: -88.628 Base-Backbone interact. energy: -1.433 local terms energy: -98.460815 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -25.133 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: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -273.273845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.273845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.273845 (E_RNA) where: Base-Base interactions energy: -182.152 where: short stacking energy: -81.453 Base-Backbone interact. energy: -0.107 local terms energy: -91.014743 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -23.613 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: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -223.727019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.727019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.727019 (E_RNA) where: Base-Base interactions energy: -145.292 where: short stacking energy: -65.311 Base-Backbone interact. energy: -0.763 local terms energy: -78.106693 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -14.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -119.331387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.331387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.331387 (E_RNA) where: Base-Base interactions energy: -51.767 where: short stacking energy: -41.533 Base-Backbone interact. energy: -0.169 local terms energy: -68.155253 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -5.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -148.265630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.265630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.265630 (E_RNA) where: Base-Base interactions energy: -81.431 where: short stacking energy: -39.918 Base-Backbone interact. energy: 0.106 local terms energy: -66.940709 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -6.485 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: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -107.317322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.317322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.317322 (E_RNA) where: Base-Base interactions energy: -53.006 where: short stacking energy: -46.571 Base-Backbone interact. energy: 0.978 local terms energy: -55.289778 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -4.019 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: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -99.170112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.170112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.170112 (E_RNA) where: Base-Base interactions energy: -28.862 where: short stacking energy: -22.857 Base-Backbone interact. energy: 0.622 local terms energy: -70.929940 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: 0.424 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: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -95.428069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.428069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.428069 (E_RNA) where: Base-Base interactions energy: -43.754 where: short stacking energy: -31.411 Base-Backbone interact. energy: -0.389 local terms energy: -51.285087 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -3.162 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: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -328.263076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.263076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.263076 (E_RNA) where: Base-Base interactions energy: -230.037 where: short stacking energy: -90.380 Base-Backbone interact. energy: -0.630 local terms energy: -97.595543 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -17.052 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: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -279.787746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.787746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.787746 (E_RNA) where: Base-Base interactions energy: -179.251 where: short stacking energy: -90.786 Base-Backbone interact. energy: 0.115 local terms energy: -100.651402 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -26.968 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: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -293.375676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.375676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.375676 (E_RNA) where: Base-Base interactions energy: -198.320 where: short stacking energy: -81.864 Base-Backbone interact. energy: -1.035 local terms energy: -94.020916 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -22.402 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: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -268.034799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.034799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.034799 (E_RNA) where: Base-Base interactions energy: -181.152 where: short stacking energy: -80.804 Base-Backbone interact. energy: -0.177 local terms energy: -86.706399 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -20.559 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: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -236.594680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.594680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.594680 (E_RNA) where: Base-Base interactions energy: -153.291 where: short stacking energy: -57.454 Base-Backbone interact. energy: -0.156 local terms energy: -83.147328 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -12.616 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -18.591 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: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -159.486087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.486087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.486087 (E_RNA) where: Base-Base interactions energy: -88.707 where: short stacking energy: -41.756 Base-Backbone interact. energy: -0.757 local terms energy: -70.021934 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -5.356 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: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -100.245445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.245445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.245445 (E_RNA) where: Base-Base interactions energy: -35.689 where: short stacking energy: -29.269 Base-Backbone interact. energy: -0.252 local terms energy: -64.427592 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -7.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -98.937718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.937718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.937718 (E_RNA) where: Base-Base interactions energy: -33.500 where: short stacking energy: -20.996 Base-Backbone interact. energy: -0.427 local terms energy: -65.011526 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -13.058 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -0.706 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: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -121.180691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.180691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.180691 (E_RNA) where: Base-Base interactions energy: -54.542 where: short stacking energy: -42.120 Base-Backbone interact. energy: -0.469 local terms energy: -66.170017 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -10.164 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: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -98.727270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.727270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.727270 (E_RNA) where: Base-Base interactions energy: -46.514 where: short stacking energy: -39.985 Base-Backbone interact. energy: -0.763 local terms energy: -51.753812 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -11.953 flat angles C4'-P-C4' energy: -11.342 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -2.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -332.973147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.973147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.973147 (E_RNA) where: Base-Base interactions energy: -235.237 where: short stacking energy: -91.283 Base-Backbone interact. energy: -0.352 local terms energy: -97.384520 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -23.580 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: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -291.346493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.346493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.346493 (E_RNA) where: Base-Base interactions energy: -195.484 where: short stacking energy: -81.481 Base-Backbone interact. energy: 0.100 local terms energy: -95.962411 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -23.207 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: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -267.629677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.629677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.629677 (E_RNA) where: Base-Base interactions energy: -177.330 where: short stacking energy: -87.283 Base-Backbone interact. energy: -0.045 local terms energy: -90.282002 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -16.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -260.235845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.235845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.235845 (E_RNA) where: Base-Base interactions energy: -169.724 where: short stacking energy: -84.084 Base-Backbone interact. energy: -0.002 local terms energy: -90.509999 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -21.327 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: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -226.122225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.122225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.122225 (E_RNA) where: Base-Base interactions energy: -151.315 where: short stacking energy: -60.818 Base-Backbone interact. energy: -0.266 local terms energy: -74.541338 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -15.881 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: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -185.885425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.885425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.885425 (E_RNA) where: Base-Base interactions energy: -114.532 where: short stacking energy: -50.263 Base-Backbone interact. energy: -0.686 local terms energy: -72.127529 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -14.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -105.739364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.739364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.739364 (E_RNA) where: Base-Base interactions energy: -50.132 where: short stacking energy: -29.534 Base-Backbone interact. energy: 0.169 local terms energy: -55.775927 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -7.517 tors. eta vs tors. theta energy: 0.159 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: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -104.152005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.152005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.152005 (E_RNA) where: Base-Base interactions energy: -42.624 where: short stacking energy: -37.568 Base-Backbone interact. energy: -0.105 local terms energy: -61.536764 where: bonds (distance) C4'-P energy: -12.112 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -5.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -117.109432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.109432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.109432 (E_RNA) where: Base-Base interactions energy: -57.958 where: short stacking energy: -37.483 Base-Backbone interact. energy: 0.502 local terms energy: -59.653325 where: bonds (distance) C4'-P energy: -11.372 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -4.594 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: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -85.093732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.093732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.093732 (E_RNA) where: Base-Base interactions energy: -30.381 where: short stacking energy: -27.344 Base-Backbone interact. energy: -0.467 local terms energy: -55.138215 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: 1.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -335.106788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.106788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.106788 (E_RNA) where: Base-Base interactions energy: -237.562 where: short stacking energy: -90.568 Base-Backbone interact. energy: -0.454 local terms energy: -97.090481 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -26.424 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: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -297.390948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.390948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.390948 (E_RNA) where: Base-Base interactions energy: -194.179 where: short stacking energy: -83.828 Base-Backbone interact. energy: -0.469 local terms energy: -102.742740 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -22.154 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: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -263.560366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.560366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.560366 (E_RNA) where: Base-Base interactions energy: -179.791 where: short stacking energy: -86.760 Base-Backbone interact. energy: -0.330 local terms energy: -83.439544 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -19.177 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: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -246.376057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.376057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.376057 (E_RNA) where: Base-Base interactions energy: -157.774 where: short stacking energy: -71.519 Base-Backbone interact. energy: -0.265 local terms energy: -88.337023 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -20.488 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: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -240.484273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.484273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.484273 (E_RNA) where: Base-Base interactions energy: -166.689 where: short stacking energy: -74.605 Base-Backbone interact. energy: 0.325 local terms energy: -74.289273 where: bonds (distance) C4'-P energy: -9.682 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -12.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -198.065037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.065037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.065037 (E_RNA) where: Base-Base interactions energy: -123.515 where: short stacking energy: -47.010 Base-Backbone interact. energy: -0.348 local terms energy: -74.320142 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -11.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -117.599311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.599311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.599311 (E_RNA) where: Base-Base interactions energy: -48.745 where: short stacking energy: -31.798 Base-Backbone interact. energy: -0.951 local terms energy: -67.903447 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: 0.883 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: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -112.091608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.091608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.091608 (E_RNA) where: Base-Base interactions energy: -52.691 where: short stacking energy: -24.769 Base-Backbone interact. energy: -0.140 local terms energy: -60.199884 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -7.652 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: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -99.027337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.027337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.027337 (E_RNA) where: Base-Base interactions energy: -35.912 where: short stacking energy: -26.794 Base-Backbone interact. energy: 0.363 local terms energy: -63.478488 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: 1.687 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: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -86.077878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.077878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.077878 (E_RNA) where: Base-Base interactions energy: -26.663 where: short stacking energy: -21.819 Base-Backbone interact. energy: -0.312 local terms energy: -60.390203 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -7.895 tors. eta vs tors. theta energy: 0.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -328.187800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.187800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.187800 (E_RNA) where: Base-Base interactions energy: -225.724 where: short stacking energy: -92.357 Base-Backbone interact. energy: -0.904 local terms energy: -101.559382 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -23.916 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: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -287.906915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.906915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.906915 (E_RNA) where: Base-Base interactions energy: -193.440 where: short stacking energy: -93.690 Base-Backbone interact. energy: -0.827 local terms energy: -93.640186 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -20.477 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: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -238.530554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.530554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.530554 (E_RNA) where: Base-Base interactions energy: -155.670 where: short stacking energy: -59.081 Base-Backbone interact. energy: 0.443 local terms energy: -83.755865 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -12.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -283.263966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.263966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.263966 (E_RNA) where: Base-Base interactions energy: -191.783 where: short stacking energy: -84.226 Base-Backbone interact. energy: 0.946 local terms energy: -92.952300 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -21.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -274.048189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.048189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.048189 (E_RNA) where: Base-Base interactions energy: -191.519 where: short stacking energy: -69.269 Base-Backbone interact. energy: -0.786 local terms energy: -81.743877 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -11.549 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: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -206.021513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.021513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.021513 (E_RNA) where: Base-Base interactions energy: -128.325 where: short stacking energy: -59.043 Base-Backbone interact. energy: -0.455 local terms energy: -77.363461 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -12.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -157.675037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.675037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.675037 (E_RNA) where: Base-Base interactions energy: -94.990 where: short stacking energy: -59.597 Base-Backbone interact. energy: -0.309 local terms energy: -62.375815 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -12.920 flat angles P-C4'-P energy: -7.720 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: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -99.651873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.651873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.651873 (E_RNA) where: Base-Base interactions energy: -31.936 where: short stacking energy: -29.246 Base-Backbone interact. energy: 0.933 local terms energy: -68.783525 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -1.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -96.702050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.702050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.702050 (E_RNA) where: Base-Base interactions energy: -40.073 where: short stacking energy: -31.850 Base-Backbone interact. energy: -0.293 local terms energy: -56.335939 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -5.439 tors. eta vs tors. theta energy: -0.890 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: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -90.347720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.347720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.347720 (E_RNA) where: Base-Base interactions energy: -31.346 where: short stacking energy: -29.601 Base-Backbone interact. energy: 2.061 local terms energy: -61.774653 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -11.221 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -2.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -330.485344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.485344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.485344 (E_RNA) where: Base-Base interactions energy: -230.287 where: short stacking energy: -88.585 Base-Backbone interact. energy: -0.745 local terms energy: -99.453380 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -24.977 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: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -281.460716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.460716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.460716 (E_RNA) where: Base-Base interactions energy: -181.414 where: short stacking energy: -81.219 Base-Backbone interact. energy: -0.532 local terms energy: -99.514746 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -11.479 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: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -233.114661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.114661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.114661 (E_RNA) where: Base-Base interactions energy: -156.786 where: short stacking energy: -64.700 Base-Backbone interact. energy: -0.410 local terms energy: -75.918731 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -5.693 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -281.502075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.502075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.502075 (E_RNA) where: Base-Base interactions energy: -192.992 where: short stacking energy: -84.166 Base-Backbone interact. energy: -0.121 local terms energy: -88.389292 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -22.126 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: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -274.454372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.454372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.454372 (E_RNA) where: Base-Base interactions energy: -184.559 where: short stacking energy: -78.808 Base-Backbone interact. energy: -0.041 local terms energy: -90.493317 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -224.243253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.243253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.243253 (E_RNA) where: Base-Base interactions energy: -150.980 where: short stacking energy: -62.658 Base-Backbone interact. energy: -0.284 local terms energy: -72.979584 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -12.134 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: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -149.239151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.239151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.239151 (E_RNA) where: Base-Base interactions energy: -82.827 where: short stacking energy: -43.567 Base-Backbone interact. energy: -1.280 local terms energy: -65.131539 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -11.931 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -8.906 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: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -99.665320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.665320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.665320 (E_RNA) where: Base-Base interactions energy: -47.291 where: short stacking energy: -33.600 Base-Backbone interact. energy: -0.087 local terms energy: -55.190655 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: 0.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.903 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -87.441480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.441480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.441480 (E_RNA) where: Base-Base interactions energy: -29.349 where: short stacking energy: -26.244 Base-Backbone interact. energy: 2.134 local terms energy: -60.226536 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: 0.905 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: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -104.647373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.647373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.647373 (E_RNA) where: Base-Base interactions energy: -44.264 where: short stacking energy: -16.917 Base-Backbone interact. energy: -0.416 local terms energy: -59.967567 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -3.663 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: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -276.073096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.073096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.073096 (E_RNA) where: Base-Base interactions energy: -182.995 where: short stacking energy: -79.012 Base-Backbone interact. energy: -1.271 local terms energy: -91.806530 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -18.826 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: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -319.007432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.007432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.007432 (E_RNA) where: Base-Base interactions energy: -226.854 where: short stacking energy: -89.054 Base-Backbone interact. energy: -0.177 local terms energy: -91.975709 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -25.473 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: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -274.309984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.309984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.309984 (E_RNA) where: Base-Base interactions energy: -179.496 where: short stacking energy: -82.430 Base-Backbone interact. energy: -0.107 local terms energy: -94.706660 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -20.601 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: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -242.613324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.613324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.613324 (E_RNA) where: Base-Base interactions energy: -158.265 where: short stacking energy: -65.596 Base-Backbone interact. energy: -0.100 local terms energy: -84.248577 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -20.816 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: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -233.908656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.908656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.908656 (E_RNA) where: Base-Base interactions energy: -159.036 where: short stacking energy: -73.181 Base-Backbone interact. energy: -0.177 local terms energy: -74.695610 where: bonds (distance) C4'-P energy: -10.883 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -19.463 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: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -219.936559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.936559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.936559 (E_RNA) where: Base-Base interactions energy: -137.653 where: short stacking energy: -56.468 Base-Backbone interact. energy: -1.148 local terms energy: -81.135124 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -12.316 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: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -104.016478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.016478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.016478 (E_RNA) where: Base-Base interactions energy: -53.723 where: short stacking energy: -30.160 Base-Backbone interact. energy: -0.527 local terms energy: -49.766688 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: 7.988 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: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -104.289144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.289144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.289144 (E_RNA) where: Base-Base interactions energy: -47.162 where: short stacking energy: -31.858 Base-Backbone interact. energy: -0.041 local terms energy: -57.605135 where: bonds (distance) C4'-P energy: -9.060 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -1.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -92.065191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.065191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.065191 (E_RNA) where: Base-Base interactions energy: -36.425 where: short stacking energy: -23.657 Base-Backbone interact. energy: -0.007 local terms energy: -55.632789 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: 1.217 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: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -96.806328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.806328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.806328 (E_RNA) where: Base-Base interactions energy: -36.410 where: short stacking energy: -26.399 Base-Backbone interact. energy: -0.328 local terms energy: -60.940338 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -13.287 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: 0.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -296.452506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.452506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.452506 (E_RNA) where: Base-Base interactions energy: -191.428 where: short stacking energy: -88.739 Base-Backbone interact. energy: -0.498 local terms energy: -104.526163 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -24.711 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: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -311.430342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.430342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.430342 (E_RNA) where: Base-Base interactions energy: -213.280 where: short stacking energy: -73.098 Base-Backbone interact. energy: -0.100 local terms energy: -98.050449 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -23.868 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: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -283.751794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.751794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.751794 (E_RNA) where: Base-Base interactions energy: -190.090 where: short stacking energy: -85.429 Base-Backbone interact. energy: -0.215 local terms energy: -93.447520 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -19.810 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: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -249.441319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.441319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.441319 (E_RNA) where: Base-Base interactions energy: -163.888 where: short stacking energy: -77.440 Base-Backbone interact. energy: -0.721 local terms energy: -84.832421 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -18.223 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: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -240.506604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.506604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.506604 (E_RNA) where: Base-Base interactions energy: -167.668 where: short stacking energy: -69.842 Base-Backbone interact. energy: -0.002 local terms energy: -74.024187 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -19.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -238.488254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.488254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.488254 (E_RNA) where: Base-Base interactions energy: -166.620 where: short stacking energy: -73.569 Base-Backbone interact. energy: -0.438 local terms energy: -71.429899 where: bonds (distance) C4'-P energy: -12.436 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -15.223 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: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -132.206077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.206077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.206077 (E_RNA) where: Base-Base interactions energy: -61.528 where: short stacking energy: -41.936 Base-Backbone interact. energy: -0.243 local terms energy: -71.460559 where: bonds (distance) C4'-P energy: -11.925 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -8.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -105.894306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.894306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.894306 (E_RNA) where: Base-Base interactions energy: -38.042 where: short stacking energy: -35.118 Base-Backbone interact. energy: -0.060 local terms energy: -67.792761 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -2.469 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: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -91.122211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.122211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.122211 (E_RNA) where: Base-Base interactions energy: -44.453 where: short stacking energy: -24.301 Base-Backbone interact. energy: -1.584 local terms energy: -45.085567 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -0.905 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: 0.018 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: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -88.300844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.300844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.300844 (E_RNA) where: Base-Base interactions energy: -45.310 where: short stacking energy: -24.109 Base-Backbone interact. energy: -0.258 local terms energy: -43.117836 where: bonds (distance) C4'-P energy: -12.656 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -10.145 flat angles P-C4'-P energy: -3.031 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: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -324.147193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.147193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.147193 (E_RNA) where: Base-Base interactions energy: -231.714 where: short stacking energy: -90.261 Base-Backbone interact. energy: -0.767 local terms energy: -91.666477 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -23.946 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: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -285.373547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.373547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.373547 (E_RNA) where: Base-Base interactions energy: -190.182 where: short stacking energy: -84.489 Base-Backbone interact. energy: -0.515 local terms energy: -94.846829 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -278.726409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.726409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.726409 (E_RNA) where: Base-Base interactions energy: -200.779 where: short stacking energy: -84.777 Base-Backbone interact. energy: 0.883 local terms energy: -78.830042 where: bonds (distance) C4'-P energy: -12.448 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -18.326 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: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -252.212412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.212412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.212412 (E_RNA) where: Base-Base interactions energy: -161.889 where: short stacking energy: -79.886 Base-Backbone interact. energy: -0.207 local terms energy: -90.116597 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -21.953 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: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -258.202264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.202264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.202264 (E_RNA) where: Base-Base interactions energy: -172.960 where: short stacking energy: -76.037 Base-Backbone interact. energy: -0.150 local terms energy: -89.420903 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -17.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.329 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -235.718268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.718268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.718268 (E_RNA) where: Base-Base interactions energy: -159.129 where: short stacking energy: -68.871 Base-Backbone interact. energy: -0.832 local terms energy: -75.757229 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -17.643 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: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -108.030142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.030142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.030142 (E_RNA) where: Base-Base interactions energy: -40.204 where: short stacking energy: -36.864 Base-Backbone interact. energy: 0.005 local terms energy: -69.189196 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -2.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -125.560319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.560319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.560319 (E_RNA) where: Base-Base interactions energy: -61.117 where: short stacking energy: -28.715 Base-Backbone interact. energy: -1.545 local terms energy: -62.898012 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -10.610 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -4.997 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: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -91.227424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.227424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.227424 (E_RNA) where: Base-Base interactions energy: -31.460 where: short stacking energy: -17.017 Base-Backbone interact. energy: -0.226 local terms energy: -60.045080 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -5.011 tors. eta vs tors. theta energy: -3.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -90.153061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.153061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.153061 (E_RNA) where: Base-Base interactions energy: -37.779 where: short stacking energy: -13.821 Base-Backbone interact. energy: -1.795 local terms energy: -50.579586 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -12.808 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: 5.067 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: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -322.749046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.749046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.749046 (E_RNA) where: Base-Base interactions energy: -223.479 where: short stacking energy: -87.032 Base-Backbone interact. energy: -0.082 local terms energy: -99.188301 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -24.817 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: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -281.651220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.651220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.651220 (E_RNA) where: Base-Base interactions energy: -192.762 where: short stacking energy: -82.888 Base-Backbone interact. energy: -0.366 local terms energy: -89.565730 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -24.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -269.298982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.298982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.298982 (E_RNA) where: Base-Base interactions energy: -174.933 where: short stacking energy: -78.830 Base-Backbone interact. energy: -0.177 local terms energy: -94.188417 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -22.808 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: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -264.734858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.734858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.734858 (E_RNA) where: Base-Base interactions energy: -177.506 where: short stacking energy: -88.454 Base-Backbone interact. energy: -0.211 local terms energy: -87.017513 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -20.481 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: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -250.952025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.952025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.952025 (E_RNA) where: Base-Base interactions energy: -162.635 where: short stacking energy: -76.420 Base-Backbone interact. energy: -0.169 local terms energy: -88.349721 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -15.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -217.491893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.491893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.491893 (E_RNA) where: Base-Base interactions energy: -145.146 where: short stacking energy: -56.123 Base-Backbone interact. energy: -0.308 local terms energy: -75.222073 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -6.633 tors. eta vs tors. theta energy: -14.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.184 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -129.463752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.463752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.463752 (E_RNA) where: Base-Base interactions energy: -66.234 where: short stacking energy: -46.086 Base-Backbone interact. energy: 2.767 local terms energy: -66.198429 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -7.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -101.134319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.134319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.134319 (E_RNA) where: Base-Base interactions energy: -50.201 where: short stacking energy: -25.778 Base-Backbone interact. energy: -0.028 local terms energy: -50.905575 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -0.507 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: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -101.936588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.936588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.936588 (E_RNA) where: Base-Base interactions energy: -36.966 where: short stacking energy: -27.795 Base-Backbone interact. energy: -0.608 local terms energy: -64.362480 where: bonds (distance) C4'-P energy: -10.991 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -3.670 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: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -97.300488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.300488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.300488 (E_RNA) where: Base-Base interactions energy: -38.311 where: short stacking energy: -33.524 Base-Backbone interact. energy: -0.344 local terms energy: -58.646120 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -8.534 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -0.315 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: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -317.659072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.659072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.659072 (E_RNA) where: Base-Base interactions energy: -222.317 where: short stacking energy: -86.608 Base-Backbone interact. energy: -0.363 local terms energy: -95.748943 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -24.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -279.792878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.792878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.792878 (E_RNA) where: Base-Base interactions energy: -186.441 where: short stacking energy: -88.102 Base-Backbone interact. energy: -0.549 local terms energy: -93.984810 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -20.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -267.267157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.267157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.267157 (E_RNA) where: Base-Base interactions energy: -174.191 where: short stacking energy: -82.213 Base-Backbone interact. energy: -0.002 local terms energy: -93.074408 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -22.537 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: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -262.413174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.413174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.413174 (E_RNA) where: Base-Base interactions energy: -171.941 where: short stacking energy: -74.370 Base-Backbone interact. energy: -0.272 local terms energy: -90.199952 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -13.737 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: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -235.049526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.049526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.049526 (E_RNA) where: Base-Base interactions energy: -150.689 where: short stacking energy: -65.897 Base-Backbone interact. energy: -0.757 local terms energy: -83.603287 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -13.196 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: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -228.173141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.173141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.173141 (E_RNA) where: Base-Base interactions energy: -153.396 where: short stacking energy: -69.628 Base-Backbone interact. energy: -0.013 local terms energy: -74.764865 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -17.407 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: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -115.925567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.925567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.925567 (E_RNA) where: Base-Base interactions energy: -55.860 where: short stacking energy: -39.812 Base-Backbone interact. energy: -0.113 local terms energy: -61.035722 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -11.973 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -10.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -101.705260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.705260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.705260 (E_RNA) where: Base-Base interactions energy: -34.089 where: short stacking energy: -34.089 Base-Backbone interact. energy: -0.171 local terms energy: -68.089349 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -8.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -90.165748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.165748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.165748 (E_RNA) where: Base-Base interactions energy: -48.337 where: short stacking energy: -26.724 Base-Backbone interact. energy: 0.735 local terms energy: -42.563848 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -9.225 flat angles P-C4'-P energy: -2.252 tors. eta vs tors. theta energy: 3.373 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: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -98.156266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.156266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.156266 (E_RNA) where: Base-Base interactions energy: -37.164 where: short stacking energy: -33.359 Base-Backbone interact. energy: -0.245 local terms energy: -60.747713 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -3.282 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: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -319.387402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.387402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.387402 (E_RNA) where: Base-Base interactions energy: -215.258 where: short stacking energy: -86.825 Base-Backbone interact. energy: -0.433 local terms energy: -103.696475 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -25.560 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: 2, replica: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -269.548907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.548907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.548907 (E_RNA) where: Base-Base interactions energy: -181.269 where: short stacking energy: -80.251 Base-Backbone interact. energy: -0.181 local terms energy: -88.098449 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -21.873 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: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -256.225864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.225864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.225864 (E_RNA) where: Base-Base interactions energy: -169.011 where: short stacking energy: -79.334 Base-Backbone interact. energy: 0.149 local terms energy: -87.363797 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -19.396 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: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -260.578423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.578423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.578423 (E_RNA) where: Base-Base interactions energy: -166.641 where: short stacking energy: -79.903 Base-Backbone interact. energy: -0.189 local terms energy: -93.748534 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -21.232 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: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -274.245669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.245669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.245669 (E_RNA) where: Base-Base interactions energy: -178.019 where: short stacking energy: -77.662 Base-Backbone interact. energy: -0.037 local terms energy: -96.710966 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -21.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -242.789936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.789936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.789936 (E_RNA) where: Base-Base interactions energy: -163.826 where: short stacking energy: -69.875 Base-Backbone interact. energy: -0.009 local terms energy: -78.955449 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -20.555 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: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -139.550500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.550500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.550500 (E_RNA) where: Base-Base interactions energy: -77.426 where: short stacking energy: -33.759 Base-Backbone interact. energy: -0.320 local terms energy: -61.804169 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: -5.539 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: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -98.497660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.497660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.497660 (E_RNA) where: Base-Base interactions energy: -49.688 where: short stacking energy: -28.111 Base-Backbone interact. energy: -0.902 local terms energy: -47.908048 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -11.717 flat angles P-C4'-P energy: -4.422 tors. eta vs tors. theta energy: -4.020 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: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -90.531948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.531948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.531948 (E_RNA) where: Base-Base interactions energy: -35.307 where: short stacking energy: -16.260 Base-Backbone interact. energy: -1.264 local terms energy: -53.961097 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: 2.243 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: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -90.371694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.371694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.371694 (E_RNA) where: Base-Base interactions energy: -37.527 where: short stacking energy: -20.906 Base-Backbone interact. energy: 2.945 local terms energy: -56.757572 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: 6.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -320.466132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.466132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.466132 (E_RNA) where: Base-Base interactions energy: -231.503 where: short stacking energy: -81.470 Base-Backbone interact. energy: -0.812 local terms energy: -88.998707 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -277.643160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.643160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.643160 (E_RNA) where: Base-Base interactions energy: -185.379 where: short stacking energy: -89.149 Base-Backbone interact. energy: -0.113 local terms energy: -92.151771 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -22.160 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: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -272.225335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.225335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.225335 (E_RNA) where: Base-Base interactions energy: -181.835 where: short stacking energy: -85.988 Base-Backbone interact. energy: -0.550 local terms energy: -90.523446 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -21.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -262.060931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.060931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.060931 (E_RNA) where: Base-Base interactions energy: -180.406 where: short stacking energy: -65.670 Base-Backbone interact. energy: 0.781 local terms energy: -82.435492 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -15.512 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: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -222.151013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.151013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.151013 (E_RNA) where: Base-Base interactions energy: -137.430 where: short stacking energy: -62.222 Base-Backbone interact. energy: -0.152 local terms energy: -85.702167 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -14.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -247.655838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.655838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.655838 (E_RNA) where: Base-Base interactions energy: -153.542 where: short stacking energy: -72.219 Base-Backbone interact. energy: 0.697 local terms energy: -94.811310 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -18.679 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: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -139.651224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.651224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.651224 (E_RNA) where: Base-Base interactions energy: -68.389 where: short stacking energy: -38.843 Base-Backbone interact. energy: -0.175 local terms energy: -71.086931 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -5.370 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: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -99.750406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.750406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.750406 (E_RNA) where: Base-Base interactions energy: -45.032 where: short stacking energy: -39.107 Base-Backbone interact. energy: -0.136 local terms energy: -54.582296 where: bonds (distance) C4'-P energy: -11.704 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -5.046 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: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -83.092586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.092586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.092586 (E_RNA) where: Base-Base interactions energy: -26.304 where: short stacking energy: -20.581 Base-Backbone interact. energy: -0.910 local terms energy: -55.878436 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -11.096 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: 2.444 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: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -82.388693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.388693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.388693 (E_RNA) where: Base-Base interactions energy: -28.875 where: short stacking energy: -22.917 Base-Backbone interact. energy: -0.599 local terms energy: -52.914663 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -8.923 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: 6.504 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: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -336.665193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.665193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.665193 (E_RNA) where: Base-Base interactions energy: -242.610 where: short stacking energy: -92.509 Base-Backbone interact. energy: -1.094 local terms energy: -95.392316 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -26.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.432 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -282.725302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.725302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.725302 (E_RNA) where: Base-Base interactions energy: -187.973 where: short stacking energy: -93.664 Base-Backbone interact. energy: -0.687 local terms energy: -94.065413 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -25.256 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: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -279.095354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.095354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.095354 (E_RNA) where: Base-Base interactions energy: -183.619 where: short stacking energy: -87.061 Base-Backbone interact. energy: -0.579 local terms energy: -94.897587 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -22.268 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: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -281.539638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.539638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.539638 (E_RNA) where: Base-Base interactions energy: -189.387 where: short stacking energy: -86.631 Base-Backbone interact. energy: -0.115 local terms energy: -93.115444 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -19.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -230.041209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.041209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.041209 (E_RNA) where: Base-Base interactions energy: -144.470 where: short stacking energy: -65.737 Base-Backbone interact. energy: -0.544 local terms energy: -85.026770 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -13.834 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: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -253.423868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.423868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.423868 (E_RNA) where: Base-Base interactions energy: -176.752 where: short stacking energy: -82.232 Base-Backbone interact. energy: -0.123 local terms energy: -76.549198 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -12.821 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -21.383 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: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -145.802336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.802336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.802336 (E_RNA) where: Base-Base interactions energy: -88.802 where: short stacking energy: -38.656 Base-Backbone interact. energy: -1.578 local terms energy: -55.422332 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -8.392 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -2.346 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: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -103.432593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.432593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.432593 (E_RNA) where: Base-Base interactions energy: -43.897 where: short stacking energy: -31.556 Base-Backbone interact. energy: -0.092 local terms energy: -59.443514 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -12.188 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: 0.326 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: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -94.118190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.118190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.118190 (E_RNA) where: Base-Base interactions energy: -34.595 where: short stacking energy: -25.611 Base-Backbone interact. energy: -0.499 local terms energy: -59.310997 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -12.848 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: 2.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -95.858956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.858956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.858956 (E_RNA) where: Base-Base interactions energy: -41.225 where: short stacking energy: -25.082 Base-Backbone interact. energy: -0.214 local terms energy: -54.419319 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -4.496 tors. eta vs tors. theta energy: 1.718 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: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -336.451902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.451902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.451902 (E_RNA) where: Base-Base interactions energy: -237.389 where: short stacking energy: -88.320 Base-Backbone interact. energy: -0.630 local terms energy: -99.382667 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -26.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -266.853899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.853899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.853899 (E_RNA) where: Base-Base interactions energy: -181.020 where: short stacking energy: -79.308 Base-Backbone interact. energy: -0.015 local terms energy: -89.836694 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -18.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -281.525292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.525292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.525292 (E_RNA) where: Base-Base interactions energy: -191.765 where: short stacking energy: -81.756 Base-Backbone interact. energy: -1.857 local terms energy: -87.903515 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -10.281 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: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -273.498671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.498671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.498671 (E_RNA) where: Base-Base interactions energy: -186.869 where: short stacking energy: -81.191 Base-Backbone interact. energy: 0.306 local terms energy: -87.129720 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -22.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -261.498475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.498475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.498475 (E_RNA) where: Base-Base interactions energy: -169.779 where: short stacking energy: -80.128 Base-Backbone interact. energy: -0.878 local terms energy: -92.074380 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -21.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -236.679281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.679281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.679281 (E_RNA) where: Base-Base interactions energy: -160.130 where: short stacking energy: -70.697 Base-Backbone interact. energy: -0.101 local terms energy: -76.448614 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -13.265 flat angles P-C4'-P energy: -7.748 tors. eta vs tors. theta energy: -19.111 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: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -118.697064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.697064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.697064 (E_RNA) where: Base-Base interactions energy: -46.690 where: short stacking energy: -38.749 Base-Backbone interact. energy: -0.101 local terms energy: -72.933118 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -9.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -152.623687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.623687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.623687 (E_RNA) where: Base-Base interactions energy: -93.276 where: short stacking energy: -44.795 Base-Backbone interact. energy: -0.582 local terms energy: -60.191611 where: bonds (distance) C4'-P energy: -10.661 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -1.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -103.067486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.067486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.067486 (E_RNA) where: Base-Base interactions energy: -46.620 where: short stacking energy: -36.159 Base-Backbone interact. energy: -0.088 local terms energy: -56.978113 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -5.420 tors. eta vs tors. theta energy: 1.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -93.329477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.329477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.329477 (E_RNA) where: Base-Base interactions energy: -43.197 where: short stacking energy: -27.131 Base-Backbone interact. energy: 0.840 local terms energy: -51.376765 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -5.989 tors. eta vs tors. theta energy: 3.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -331.496166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.496166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.496166 (E_RNA) where: Base-Base interactions energy: -236.213 where: short stacking energy: -93.104 Base-Backbone interact. energy: -0.529 local terms energy: -94.754228 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -26.466 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: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -286.434125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.434125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.434125 (E_RNA) where: Base-Base interactions energy: -192.921 where: short stacking energy: -82.652 Base-Backbone interact. energy: -0.000 local terms energy: -93.670375 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -23.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -290.878694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.878694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.878694 (E_RNA) where: Base-Base interactions energy: -197.550 where: short stacking energy: -82.597 Base-Backbone interact. energy: 0.296 local terms energy: -94.136787 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -16.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -259.647001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.647001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.647001 (E_RNA) where: Base-Base interactions energy: -164.298 where: short stacking energy: -80.659 Base-Backbone interact. energy: -0.426 local terms energy: -94.922582 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -23.413 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: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -239.998215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.998215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.998215 (E_RNA) where: Base-Base interactions energy: -161.435 where: short stacking energy: -69.743 Base-Backbone interact. energy: -0.363 local terms energy: -78.200412 where: bonds (distance) C4'-P energy: -11.049 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -17.146 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: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -222.067471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.067471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.067471 (E_RNA) where: Base-Base interactions energy: -140.755 where: short stacking energy: -61.008 Base-Backbone interact. energy: -0.250 local terms energy: -81.061604 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -13.753 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: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -117.754271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.754271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.754271 (E_RNA) where: Base-Base interactions energy: -43.175 where: short stacking energy: -31.159 Base-Backbone interact. energy: -0.415 local terms energy: -74.164412 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: 0.779 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: 49 Temperature: 1.250000 Total energy: -147.874842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.874842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.874842 (E_RNA) where: Base-Base interactions energy: -79.810 where: short stacking energy: -43.975 Base-Backbone interact. energy: -0.225 local terms energy: -67.840059 where: bonds (distance) C4'-P energy: -8.471 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -3.566 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: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -103.379750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.379750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.379750 (E_RNA) where: Base-Base interactions energy: -41.083 where: short stacking energy: -30.399 Base-Backbone interact. energy: -0.096 local terms energy: -62.200378 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: -3.987 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: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -95.888766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.888766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.888766 (E_RNA) where: Base-Base interactions energy: -40.144 where: short stacking energy: -17.543 Base-Backbone interact. energy: -0.210 local terms energy: -57.277946 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -7.395 tors. eta vs tors. theta energy: 1.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.743 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -337.236935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.236935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.236935 (E_RNA) where: Base-Base interactions energy: -235.661 where: short stacking energy: -87.021 Base-Backbone interact. energy: -0.539 local terms energy: -101.036715 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -26.048 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: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -279.252046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.252046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.252046 (E_RNA) where: Base-Base interactions energy: -196.075 where: short stacking energy: -84.726 Base-Backbone interact. energy: -0.055 local terms energy: -83.179643 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -18.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -275.027337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.027337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.027337 (E_RNA) where: Base-Base interactions energy: -175.720 where: short stacking energy: -81.792 Base-Backbone interact. energy: -0.098 local terms energy: -99.209665 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -22.288 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: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -293.679863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.679863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.679863 (E_RNA) where: Base-Base interactions energy: -204.665 where: short stacking energy: -92.842 Base-Backbone interact. energy: 0.127 local terms energy: -89.520188 where: bonds (distance) C4'-P energy: -11.553 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -23.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -245.736900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.736900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.736900 (E_RNA) where: Base-Base interactions energy: -164.829 where: short stacking energy: -61.675 Base-Backbone interact. energy: -0.097 local terms energy: -80.811168 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -7.024 tors. eta vs tors. theta energy: -18.788 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: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -253.228913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.228913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.228913 (E_RNA) where: Base-Base interactions energy: -164.558 where: short stacking energy: -67.245 Base-Backbone interact. energy: -0.055 local terms energy: -90.321898 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -20.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -136.598599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.598599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.598599 (E_RNA) where: Base-Base interactions energy: -73.711 where: short stacking energy: -42.903 Base-Backbone interact. energy: -0.241 local terms energy: -62.667986 where: bonds (distance) C4'-P energy: -9.769 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -13.947 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: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -121.584849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.584849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.584849 (E_RNA) where: Base-Base interactions energy: -52.588 where: short stacking energy: -45.977 Base-Backbone interact. energy: -0.055 local terms energy: -69.080208 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -5.172 tors. eta vs tors. theta energy: -9.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -97.722485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.722485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.722485 (E_RNA) where: Base-Base interactions energy: -42.168 where: short stacking energy: -23.443 Base-Backbone interact. energy: 0.456 local terms energy: -56.010663 where: bonds (distance) C4'-P energy: -10.806 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -11.947 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -0.951 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: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -87.484716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.484716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.484716 (E_RNA) where: Base-Base interactions energy: -29.748 where: short stacking energy: -21.418 Base-Backbone interact. energy: 1.244 local terms energy: -58.981059 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -2.451 tors. eta vs tors. theta energy: -1.776 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: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -333.922690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.922690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.922690 (E_RNA) where: Base-Base interactions energy: -229.906 where: short stacking energy: -90.079 Base-Backbone interact. energy: -0.368 local terms energy: -103.649115 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -26.556 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: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -279.927365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.927365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.927365 (E_RNA) where: Base-Base interactions energy: -193.059 where: short stacking energy: -76.708 Base-Backbone interact. energy: -0.102 local terms energy: -87.001805 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -21.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -262.934981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.934981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.934981 (E_RNA) where: Base-Base interactions energy: -174.605 where: short stacking energy: -80.854 Base-Backbone interact. energy: -0.571 local terms energy: -88.225174 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -13.085 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -22.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -286.861537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.861537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.861537 (E_RNA) where: Base-Base interactions energy: -197.536 where: short stacking energy: -81.041 Base-Backbone interact. energy: -0.726 local terms energy: -88.599392 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -22.252 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: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -231.960458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.960458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.960458 (E_RNA) where: Base-Base interactions energy: -152.681 where: short stacking energy: -61.191 Base-Backbone interact. energy: -0.154 local terms energy: -79.532313 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -12.531 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -16.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -228.009940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.009940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.009940 (E_RNA) where: Base-Base interactions energy: -153.837 where: short stacking energy: -66.567 Base-Backbone interact. energy: -0.439 local terms energy: -73.733182 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -15.852 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: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -101.076571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.076571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.076571 (E_RNA) where: Base-Base interactions energy: -38.397 where: short stacking energy: -34.286 Base-Backbone interact. energy: 1.016 local terms energy: -63.695614 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: 1.095 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: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -113.731681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.731681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.731681 (E_RNA) where: Base-Base interactions energy: -54.488 where: short stacking energy: -34.527 Base-Backbone interact. energy: -1.635 local terms energy: -57.608199 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -12.203 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -2.589 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: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -103.758852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.758852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.758852 (E_RNA) where: Base-Base interactions energy: -49.773 where: short stacking energy: -14.714 Base-Backbone interact. energy: -0.853 local terms energy: -53.133182 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -11.054 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: 6.291 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: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -89.192061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.192061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.192061 (E_RNA) where: Base-Base interactions energy: -27.479 where: short stacking energy: -24.857 Base-Backbone interact. energy: -2.510 local terms energy: -60.076394 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -10.411 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -2.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -321.505968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.505968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.505968 (E_RNA) where: Base-Base interactions energy: -222.736 where: short stacking energy: -90.299 Base-Backbone interact. energy: -0.113 local terms energy: -98.657740 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -25.057 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: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -288.919164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.919164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.919164 (E_RNA) where: Base-Base interactions energy: -192.347 where: short stacking energy: -92.164 Base-Backbone interact. energy: -0.145 local terms energy: -96.905724 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -22.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -289.938068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.938068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.938068 (E_RNA) where: Base-Base interactions energy: -204.249 where: short stacking energy: -80.152 Base-Backbone interact. energy: -0.757 local terms energy: -84.932670 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -15.845 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: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -268.775801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.775801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.775801 (E_RNA) where: Base-Base interactions energy: -189.536 where: short stacking energy: -62.657 Base-Backbone interact. energy: -0.657 local terms energy: -78.582715 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -11.790 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: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -229.089477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.089477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.089477 (E_RNA) where: Base-Base interactions energy: -144.967 where: short stacking energy: -65.800 Base-Backbone interact. energy: -0.113 local terms energy: -84.010038 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -17.777 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: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -236.836450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.836450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.836450 (E_RNA) where: Base-Base interactions energy: -151.591 where: short stacking energy: -69.029 Base-Backbone interact. energy: -0.161 local terms energy: -85.084315 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -17.840 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: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -113.137424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.137424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.137424 (E_RNA) where: Base-Base interactions energy: -48.803 where: short stacking energy: -31.976 Base-Backbone interact. energy: -0.150 local terms energy: -64.184776 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: -0.835 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: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -107.660985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.660985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.660985 (E_RNA) where: Base-Base interactions energy: -51.172 where: short stacking energy: -41.434 Base-Backbone interact. energy: -0.144 local terms energy: -57.440008 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -5.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -97.387422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.387422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.387422 (E_RNA) where: Base-Base interactions energy: -40.264 where: short stacking energy: -29.690 Base-Backbone interact. energy: -0.537 local terms energy: -56.585832 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -4.030 tors. eta vs tors. theta energy: -1.611 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: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -129.566452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.566452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.566452 (E_RNA) where: Base-Base interactions energy: -66.442 where: short stacking energy: -27.947 Base-Backbone interact. energy: 0.323 local terms energy: -63.447606 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -13.043 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -3.261 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: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -319.144128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.144128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.144128 (E_RNA) where: Base-Base interactions energy: -221.951 where: short stacking energy: -85.017 Base-Backbone interact. energy: -0.313 local terms energy: -96.880350 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -23.618 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: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -289.486303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.486303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.486303 (E_RNA) where: Base-Base interactions energy: -199.272 where: short stacking energy: -76.353 Base-Backbone interact. energy: -0.012 local terms energy: -90.563354 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -17.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -265.164524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.164524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.164524 (E_RNA) where: Base-Base interactions energy: -174.182 where: short stacking energy: -84.466 Base-Backbone interact. energy: -0.055 local terms energy: -90.926855 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -23.440 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: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -252.552356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.552356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.552356 (E_RNA) where: Base-Base interactions energy: -166.209 where: short stacking energy: -74.629 Base-Backbone interact. energy: 0.674 local terms energy: -87.017168 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -20.123 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: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -256.215156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.215156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.215156 (E_RNA) where: Base-Base interactions energy: -170.845 where: short stacking energy: -72.783 Base-Backbone interact. energy: -0.108 local terms energy: -86.036436 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -16.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -248.688297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.688297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.688297 (E_RNA) where: Base-Base interactions energy: -167.441 where: short stacking energy: -76.100 Base-Backbone interact. energy: -0.367 local terms energy: -81.725008 where: bonds (distance) C4'-P energy: -8.366 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -20.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -109.211835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.211835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.211835 (E_RNA) where: Base-Base interactions energy: -47.427 where: short stacking energy: -42.100 Base-Backbone interact. energy: -0.372 local terms energy: -61.459336 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -2.322 tors. eta vs tors. theta energy: -0.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -157.931730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.931730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.931730 (E_RNA) where: Base-Base interactions energy: -93.379 where: short stacking energy: -38.708 Base-Backbone interact. energy: -1.052 local terms energy: -64.102251 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -4.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -94.195588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.195588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.195588 (E_RNA) where: Base-Base interactions energy: -31.341 where: short stacking energy: -22.644 Base-Backbone interact. energy: -0.663 local terms energy: -62.192204 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -14.196 flat angles C4'-P-C4' energy: -9.513 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -6.121 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: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -120.107514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.107514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.107514 (E_RNA) where: Base-Base interactions energy: -59.015 where: short stacking energy: -22.344 Base-Backbone interact. energy: -0.332 local terms energy: -61.441142 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -1.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -314.107647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.107647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.107647 (E_RNA) where: Base-Base interactions energy: -222.565 where: short stacking energy: -90.184 Base-Backbone interact. energy: -0.070 local terms energy: -91.472311 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -26.030 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: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -313.843333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.843333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.843333 (E_RNA) where: Base-Base interactions energy: -214.424 where: short stacking energy: -94.261 Base-Backbone interact. energy: -0.010 local terms energy: -99.409289 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -23.450 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: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -245.798035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.798035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.798035 (E_RNA) where: Base-Base interactions energy: -163.828 where: short stacking energy: -74.223 Base-Backbone interact. energy: -0.321 local terms energy: -81.649153 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -6.643 tors. eta vs tors. theta energy: -18.928 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: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -256.633296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.633296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.633296 (E_RNA) where: Base-Base interactions energy: -163.265 where: short stacking energy: -79.059 Base-Backbone interact. energy: -0.296 local terms energy: -93.072456 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -18.352 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: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -259.466247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.466247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.466247 (E_RNA) where: Base-Base interactions energy: -175.145 where: short stacking energy: -73.042 Base-Backbone interact. energy: -0.643 local terms energy: -83.850324 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -15.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -240.906813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.906813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.906813 (E_RNA) where: Base-Base interactions energy: -165.824 where: short stacking energy: -62.874 Base-Backbone interact. energy: 3.167 local terms energy: -78.839074 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -9.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -160.339102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.339102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.339102 (E_RNA) where: Base-Base interactions energy: -91.550 where: short stacking energy: -44.590 Base-Backbone interact. energy: -0.200 local terms energy: -68.929910 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -12.310 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -3.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -104.613924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.613924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.613924 (E_RNA) where: Base-Base interactions energy: -41.234 where: short stacking energy: -37.916 Base-Backbone interact. energy: -0.213 local terms energy: -66.641966 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -5.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.475 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -144.962864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.962864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.962864 (E_RNA) where: Base-Base interactions energy: -76.833 where: short stacking energy: -31.847 Base-Backbone interact. energy: -0.145 local terms energy: -67.984850 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -0.269 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: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -89.455227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.455227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.455227 (E_RNA) where: Base-Base interactions energy: -29.859 where: short stacking energy: -18.141 Base-Backbone interact. energy: -0.277 local terms energy: -60.155652 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -12.606 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -2.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -324.046658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.046658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.046658 (E_RNA) where: Base-Base interactions energy: -223.580 where: short stacking energy: -81.227 Base-Backbone interact. energy: -1.398 local terms energy: -99.193280 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -314.623849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.623849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.623849 (E_RNA) where: Base-Base interactions energy: -214.361 where: short stacking energy: -94.198 Base-Backbone interact. energy: -0.010 local terms energy: -100.252331 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -23.806 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: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -248.266578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.266578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.266578 (E_RNA) where: Base-Base interactions energy: -160.984 where: short stacking energy: -71.438 Base-Backbone interact. energy: -0.007 local terms energy: -87.275157 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -17.612 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: 55 Temperature: 1.050000 Total energy: -259.890143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.890143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.890143 (E_RNA) where: Base-Base interactions energy: -171.298 where: short stacking energy: -74.288 Base-Backbone interact. energy: -0.344 local terms energy: -88.248315 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -20.839 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: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -253.957572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.957572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.957572 (E_RNA) where: Base-Base interactions energy: -162.776 where: short stacking energy: -74.719 Base-Backbone interact. energy: -0.746 local terms energy: -90.435711 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -21.624 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: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -230.373029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.373029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.373029 (E_RNA) where: Base-Base interactions energy: -154.991 where: short stacking energy: -67.059 Base-Backbone interact. energy: -0.160 local terms energy: -76.520283 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -13.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -160.299491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.299491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.299491 (E_RNA) where: Base-Base interactions energy: -91.646 where: short stacking energy: -37.902 Base-Backbone interact. energy: -0.341 local terms energy: -68.312036 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -4.546 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: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -157.809177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.809177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.809177 (E_RNA) where: Base-Base interactions energy: -87.755 where: short stacking energy: -33.261 Base-Backbone interact. energy: -1.792 local terms energy: -68.262552 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -7.224 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -9.993 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: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -86.469444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.469444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.469444 (E_RNA) where: Base-Base interactions energy: -40.561 where: short stacking energy: -26.601 Base-Backbone interact. energy: 1.746 local terms energy: -48.783983 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -4.456 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: 1.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -88.484471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.484471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.484471 (E_RNA) where: Base-Base interactions energy: -30.723 where: short stacking energy: -27.107 Base-Backbone interact. energy: -0.286 local terms energy: -57.475432 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -7.579 tors. eta vs tors. theta energy: -1.448 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: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -299.917007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.917007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.917007 (E_RNA) where: Base-Base interactions energy: -204.753 where: short stacking energy: -85.253 Base-Backbone interact. energy: -0.026 local terms energy: -95.137292 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -22.824 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: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -311.458478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.458478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.458478 (E_RNA) where: Base-Base interactions energy: -218.262 where: short stacking energy: -87.220 Base-Backbone interact. energy: -0.007 local terms energy: -93.189699 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -23.390 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: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -282.039979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.039979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.039979 (E_RNA) where: Base-Base interactions energy: -179.899 where: short stacking energy: -88.429 Base-Backbone interact. energy: -0.001 local terms energy: -102.140068 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -25.085 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: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -245.127122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.127122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.127122 (E_RNA) where: Base-Base interactions energy: -159.533 where: short stacking energy: -65.751 Base-Backbone interact. energy: -0.369 local terms energy: -85.225383 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -18.362 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: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -252.452968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.452968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.452968 (E_RNA) where: Base-Base interactions energy: -171.323 where: short stacking energy: -74.777 Base-Backbone interact. energy: -0.142 local terms energy: -80.987901 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -18.557 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: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -239.892853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.892853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.892853 (E_RNA) where: Base-Base interactions energy: -157.593 where: short stacking energy: -70.383 Base-Backbone interact. energy: 0.047 local terms energy: -82.347501 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -15.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -149.910642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.910642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.910642 (E_RNA) where: Base-Base interactions energy: -87.109 where: short stacking energy: -38.112 Base-Backbone interact. energy: -0.797 local terms energy: -62.413619 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -4.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -222.269027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.269027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.269027 (E_RNA) where: Base-Base interactions energy: -151.304 where: short stacking energy: -58.753 Base-Backbone interact. energy: 0.235 local terms energy: -71.199404 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -12.010 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: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -95.051182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.051182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.051182 (E_RNA) where: Base-Base interactions energy: -35.860 where: short stacking energy: -33.134 Base-Backbone interact. energy: -0.524 local terms energy: -58.666268 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -12.307 flat angles P-C4'-P energy: -9.658 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: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -93.930502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.930502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.930502 (E_RNA) where: Base-Base interactions energy: -49.504 where: short stacking energy: -24.326 Base-Backbone interact. energy: -0.506 local terms energy: -43.920539 where: bonds (distance) C4'-P energy: -9.551 bonds (distance) P-C4' energy: -13.865 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -3.838 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: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -311.936577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.936577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.936577 (E_RNA) where: Base-Base interactions energy: -213.488 where: short stacking energy: -89.222 Base-Backbone interact. energy: -0.020 local terms energy: -98.649213 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -22.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -318.206539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.206539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.206539 (E_RNA) where: Base-Base interactions energy: -220.383 where: short stacking energy: -91.955 Base-Backbone interact. energy: -0.518 local terms energy: -97.587864 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -23.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -269.690558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.690558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.690558 (E_RNA) where: Base-Base interactions energy: -172.748 where: short stacking energy: -83.708 Base-Backbone interact. energy: -0.099 local terms energy: -97.996736 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -20.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -266.097929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.097929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.097929 (E_RNA) where: Base-Base interactions energy: -175.732 where: short stacking energy: -76.834 Base-Backbone interact. energy: -0.706 local terms energy: -89.659585 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -20.024 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: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -235.076966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.076966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.076966 (E_RNA) where: Base-Base interactions energy: -156.995 where: short stacking energy: -67.318 Base-Backbone interact. energy: -0.445 local terms energy: -78.253531 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -16.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -260.307728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.307728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.307728 (E_RNA) where: Base-Base interactions energy: -169.088 where: short stacking energy: -80.480 Base-Backbone interact. energy: -0.325 local terms energy: -90.894207 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -17.558 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: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -151.083104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.083104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.083104 (E_RNA) where: Base-Base interactions energy: -80.408 where: short stacking energy: -32.173 Base-Backbone interact. energy: 0.221 local terms energy: -71.022235 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -3.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -222.001622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.001622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.001622 (E_RNA) where: Base-Base interactions energy: -158.692 where: short stacking energy: -67.184 Base-Backbone interact. energy: -1.710 local terms energy: -61.640183 where: bonds (distance) C4'-P energy: -11.106 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -10.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -88.620359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.620359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.620359 (E_RNA) where: Base-Base interactions energy: -33.055 where: short stacking energy: -31.580 Base-Backbone interact. energy: 2.626 local terms energy: -58.191051 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: 4.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -94.513451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.513451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.513451 (E_RNA) where: Base-Base interactions energy: -31.065 where: short stacking energy: -26.427 Base-Backbone interact. energy: 0.674 local terms energy: -64.122334 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -11.315 flat angles P-C4'-P energy: -5.416 tors. eta vs tors. theta energy: -2.633 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: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -325.333217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.333217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.333217 (E_RNA) where: Base-Base interactions energy: -228.323 where: short stacking energy: -94.814 Base-Backbone interact. energy: -0.583 local terms energy: -96.427005 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -15.131 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: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -305.574308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.574308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.574308 (E_RNA) where: Base-Base interactions energy: -212.285 where: short stacking energy: -80.684 Base-Backbone interact. energy: -0.048 local terms energy: -93.836787 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -17.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -262.662253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.662253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.662253 (E_RNA) where: Base-Base interactions energy: -163.126 where: short stacking energy: -77.177 Base-Backbone interact. energy: -0.283 local terms energy: -99.253046 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -19.687 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: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -256.729388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.729388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.729388 (E_RNA) where: Base-Base interactions energy: -170.742 where: short stacking energy: -76.632 Base-Backbone interact. energy: -0.256 local terms energy: -85.731129 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -16.531 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: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -248.485245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.485245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.485245 (E_RNA) where: Base-Base interactions energy: -162.496 where: short stacking energy: -76.281 Base-Backbone interact. energy: -0.314 local terms energy: -85.676037 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -15.150 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: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -227.624398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.624398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.624398 (E_RNA) where: Base-Base interactions energy: -132.303 where: short stacking energy: -63.355 Base-Backbone interact. energy: -0.167 local terms energy: -95.154565 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -20.157 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: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -217.671378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.671378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.671378 (E_RNA) where: Base-Base interactions energy: -140.341 where: short stacking energy: -55.717 Base-Backbone interact. energy: -1.152 local terms energy: -76.281260 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -10.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -142.439288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.439288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.439288 (E_RNA) where: Base-Base interactions energy: -76.997 where: short stacking energy: -35.347 Base-Backbone interact. energy: 0.352 local terms energy: -65.793661 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -7.360 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: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -87.159554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.159554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.159554 (E_RNA) where: Base-Base interactions energy: -24.884 where: short stacking energy: -22.441 Base-Backbone interact. energy: -0.119 local terms energy: -62.299100 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: 4.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -110.575296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.575296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.575296 (E_RNA) where: Base-Base interactions energy: -41.367 where: short stacking energy: -35.461 Base-Backbone interact. energy: -0.336 local terms energy: -69.343125 where: bonds (distance) C4'-P energy: -9.384 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -7.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -321.543779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.543779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.543779 (E_RNA) where: Base-Base interactions energy: -223.640 where: short stacking energy: -86.535 Base-Backbone interact. energy: -0.341 local terms energy: -98.505104 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -23.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -299.824541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.824541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.824541 (E_RNA) where: Base-Base interactions energy: -206.759 where: short stacking energy: -86.501 Base-Backbone interact. energy: -0.429 local terms energy: -93.769313 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -22.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -276.030056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.030056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.030056 (E_RNA) where: Base-Base interactions energy: -184.344 where: short stacking energy: -81.032 Base-Backbone interact. energy: -0.352 local terms energy: -91.664294 where: bonds (distance) C4'-P energy: -11.946 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -22.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -251.714072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.714072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.714072 (E_RNA) where: Base-Base interactions energy: -168.984 where: short stacking energy: -81.302 Base-Backbone interact. energy: -0.278 local terms energy: -82.452112 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -17.788 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: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -258.083981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.083981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.083981 (E_RNA) where: Base-Base interactions energy: -177.176 where: short stacking energy: -76.221 Base-Backbone interact. energy: -0.648 local terms energy: -81.613896 where: bonds (distance) C4'-P energy: -12.230 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -14.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -230.337197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.337197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.337197 (E_RNA) where: Base-Base interactions energy: -161.110 where: short stacking energy: -57.468 Base-Backbone interact. energy: -0.124 local terms energy: -69.103683 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -5.024 tors. eta vs tors. theta energy: -14.948 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: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -213.819472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.819472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.819472 (E_RNA) where: Base-Base interactions energy: -139.776 where: short stacking energy: -68.020 Base-Backbone interact. energy: -0.045 local terms energy: -78.004934 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -11.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.007 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -158.948074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.948074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.948074 (E_RNA) where: Base-Base interactions energy: -88.787 where: short stacking energy: -39.069 Base-Backbone interact. energy: 0.507 local terms energy: -70.667701 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -13.979 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -7.045 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: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -99.249099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.249099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.249099 (E_RNA) where: Base-Base interactions energy: -43.715 where: short stacking energy: -29.903 Base-Backbone interact. energy: 1.981 local terms energy: -57.514572 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -6.962 tors. eta vs tors. theta energy: 0.154 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: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -94.843563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.843563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.843563 (E_RNA) where: Base-Base interactions energy: -35.952 where: short stacking energy: -32.133 Base-Backbone interact. energy: -0.121 local terms energy: -58.770470 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -0.140 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: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -325.156033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.156033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.156033 (E_RNA) where: Base-Base interactions energy: -224.561 where: short stacking energy: -90.925 Base-Backbone interact. energy: -0.284 local terms energy: -101.188326 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -25.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -293.939324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.939324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.939324 (E_RNA) where: Base-Base interactions energy: -200.998 where: short stacking energy: -88.085 Base-Backbone interact. energy: -0.073 local terms energy: -93.545717 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -20.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -270.203942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.203942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.203942 (E_RNA) where: Base-Base interactions energy: -178.512 where: short stacking energy: -79.085 Base-Backbone interact. energy: -1.551 local terms energy: -90.140545 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -22.211 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: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -252.355358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.355358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.355358 (E_RNA) where: Base-Base interactions energy: -169.033 where: short stacking energy: -76.518 Base-Backbone interact. energy: -0.220 local terms energy: -83.296511 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -12.644 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -15.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -257.913346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.913346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.913346 (E_RNA) where: Base-Base interactions energy: -171.566 where: short stacking energy: -78.874 Base-Backbone interact. energy: -0.049 local terms energy: -86.298465 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -20.159 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: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -196.002851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.002851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.002851 (E_RNA) where: Base-Base interactions energy: -119.927 where: short stacking energy: -58.062 Base-Backbone interact. energy: -0.026 local terms energy: -77.525602 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -5.463 tors. eta vs tors. theta energy: -14.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -220.053961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.053961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.053961 (E_RNA) where: Base-Base interactions energy: -148.548 where: short stacking energy: -55.271 Base-Backbone interact. energy: -0.723 local terms energy: -70.782828 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -11.401 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: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -169.946230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.946230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.946230 (E_RNA) where: Base-Base interactions energy: -110.240 where: short stacking energy: -50.086 Base-Backbone interact. energy: -0.045 local terms energy: -59.661414 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -2.125 tors. eta vs tors. theta energy: -7.416 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: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -89.648677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.648677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.648677 (E_RNA) where: Base-Base interactions energy: -46.271 where: short stacking energy: -8.375 Base-Backbone interact. energy: -1.210 local terms energy: -44.606156 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -13.822 flat angles C4'-P-C4' energy: -8.769 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: 0.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.438 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -98.310418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.310418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.310418 (E_RNA) where: Base-Base interactions energy: -36.779 where: short stacking energy: -15.829 Base-Backbone interact. energy: -0.611 local terms energy: -61.194561 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: 0.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -320.973896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.973896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.973896 (E_RNA) where: Base-Base interactions energy: -226.001 where: short stacking energy: -94.665 Base-Backbone interact. energy: -0.488 local terms energy: -94.750411 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -24.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -279.166839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.166839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.166839 (E_RNA) where: Base-Base interactions energy: -191.765 where: short stacking energy: -84.496 Base-Backbone interact. energy: -0.575 local terms energy: -86.826466 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -17.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -283.151353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.151353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.151353 (E_RNA) where: Base-Base interactions energy: -194.568 where: short stacking energy: -78.127 Base-Backbone interact. energy: -0.259 local terms energy: -92.450542 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -18.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.126 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -260.134409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.134409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.134409 (E_RNA) where: Base-Base interactions energy: -167.548 where: short stacking energy: -75.063 Base-Backbone interact. energy: -1.277 local terms energy: -91.309447 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -23.267 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: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -263.441085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.441085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.441085 (E_RNA) where: Base-Base interactions energy: -174.685 where: short stacking energy: -80.271 Base-Backbone interact. energy: -1.135 local terms energy: -87.621207 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -20.573 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: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -226.362435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.362435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.362435 (E_RNA) where: Base-Base interactions energy: -139.936 where: short stacking energy: -55.307 Base-Backbone interact. energy: -0.185 local terms energy: -86.241417 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -12.997 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: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -181.723520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.723520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.723520 (E_RNA) where: Base-Base interactions energy: -103.966 where: short stacking energy: -55.667 Base-Backbone interact. energy: 0.426 local terms energy: -78.348322 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -14.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -149.442808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.442808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.442808 (E_RNA) where: Base-Base interactions energy: -88.178 where: short stacking energy: -42.453 Base-Backbone interact. energy: -0.432 local terms energy: -60.832681 where: bonds (distance) C4'-P energy: -11.913 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -5.569 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: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -96.732556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.732556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.732556 (E_RNA) where: Base-Base interactions energy: -41.214 where: short stacking energy: -22.335 Base-Backbone interact. energy: -0.544 local terms energy: -54.974924 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: 2.541 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: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -82.134876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.134876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.134876 (E_RNA) where: Base-Base interactions energy: -29.953 where: short stacking energy: -19.252 Base-Backbone interact. energy: -0.105 local terms energy: -53.534196 where: bonds (distance) C4'-P energy: -8.504 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: 0.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -328.553447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.553447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.553447 (E_RNA) where: Base-Base interactions energy: -233.592 where: short stacking energy: -92.205 Base-Backbone interact. energy: -1.336 local terms energy: -94.573669 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -24.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -279.985797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.985797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.985797 (E_RNA) where: Base-Base interactions energy: -193.276 where: short stacking energy: -84.440 Base-Backbone interact. energy: -0.984 local terms energy: -85.726280 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -19.789 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: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -285.548781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.548781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.548781 (E_RNA) where: Base-Base interactions energy: -197.350 where: short stacking energy: -89.586 Base-Backbone interact. energy: -0.332 local terms energy: -87.866636 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -18.466 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: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -271.078212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.078212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.078212 (E_RNA) where: Base-Base interactions energy: -189.704 where: short stacking energy: -79.096 Base-Backbone interact. energy: -0.463 local terms energy: -80.911563 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -20.859 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: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -259.398346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.398346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.398346 (E_RNA) where: Base-Base interactions energy: -168.793 where: short stacking energy: -83.314 Base-Backbone interact. energy: -0.006 local terms energy: -90.599223 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -22.327 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: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -253.192785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.192785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.192785 (E_RNA) where: Base-Base interactions energy: -168.975 where: short stacking energy: -64.472 Base-Backbone interact. energy: -1.363 local terms energy: -82.855016 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -15.074 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: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -176.012432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.012432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.012432 (E_RNA) where: Base-Base interactions energy: -104.689 where: short stacking energy: -49.523 Base-Backbone interact. energy: 0.214 local terms energy: -71.974656 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -7.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -140.316004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.316004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.316004 (E_RNA) where: Base-Base interactions energy: -88.679 where: short stacking energy: -33.449 Base-Backbone interact. energy: -0.467 local terms energy: -51.886103 where: bonds (distance) C4'-P energy: -7.901 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -9.241 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: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -94.124901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.124901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.124901 (E_RNA) where: Base-Base interactions energy: -41.107 where: short stacking energy: -32.888 Base-Backbone interact. energy: 4.046 local terms energy: -57.063665 where: bonds (distance) C4'-P energy: -10.835 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -4.526 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: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -85.836220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.836220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.836220 (E_RNA) where: Base-Base interactions energy: -32.463 where: short stacking energy: -25.625 Base-Backbone interact. energy: 1.264 local terms energy: -54.765080 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -2.941 tors. eta vs tors. theta energy: -0.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -325.480812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.480812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.480812 (E_RNA) where: Base-Base interactions energy: -227.576 where: short stacking energy: -93.626 Base-Backbone interact. energy: 0.098 local terms energy: -100.133366 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -27.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.131 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -280.062449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.062449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.062449 (E_RNA) where: Base-Base interactions energy: -186.486 where: short stacking energy: -78.008 Base-Backbone interact. energy: -0.834 local terms energy: -92.772351 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -17.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -281.353021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.353021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.353021 (E_RNA) where: Base-Base interactions energy: -187.953 where: short stacking energy: -89.130 Base-Backbone interact. energy: -0.299 local terms energy: -93.659091 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -20.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -270.529468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.529468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.529468 (E_RNA) where: Base-Base interactions energy: -190.865 where: short stacking energy: -82.899 Base-Backbone interact. energy: -0.432 local terms energy: -79.236094 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -21.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -245.661206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.661206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.661206 (E_RNA) where: Base-Base interactions energy: -159.516 where: short stacking energy: -77.126 Base-Backbone interact. energy: -0.136 local terms energy: -87.641569 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -21.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -251.727324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.727324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.727324 (E_RNA) where: Base-Base interactions energy: -168.402 where: short stacking energy: -76.220 Base-Backbone interact. energy: 0.176 local terms energy: -83.501096 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -15.119 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: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -186.327135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.327135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.327135 (E_RNA) where: Base-Base interactions energy: -119.900 where: short stacking energy: -48.161 Base-Backbone interact. energy: -0.214 local terms energy: -66.212684 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -2.668 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: 63 Temperature: 1.250000 Total energy: -131.812489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.812489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.812489 (E_RNA) where: Base-Base interactions energy: -63.349 where: short stacking energy: -34.621 Base-Backbone interact. energy: -0.029 local terms energy: -69.105428 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -10.105 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: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -91.128654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.128654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.128654 (E_RNA) where: Base-Base interactions energy: -35.596 where: short stacking energy: -23.292 Base-Backbone interact. energy: 0.017 local terms energy: -55.549544 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -13.798 flat angles C4'-P-C4' energy: -9.401 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -3.827 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: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -89.994954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.994954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.994954 (E_RNA) where: Base-Base interactions energy: -36.742 where: short stacking energy: -21.955 Base-Backbone interact. energy: 0.045 local terms energy: -54.013164 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -11.292 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: 9.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -342.965030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.965030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.965030 (E_RNA) where: Base-Base interactions energy: -235.147 where: short stacking energy: -93.453 Base-Backbone interact. energy: -0.449 local terms energy: -107.369226 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -28.148 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: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -280.558832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.558832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.558832 (E_RNA) where: Base-Base interactions energy: -190.081 where: short stacking energy: -79.023 Base-Backbone interact. energy: -0.154 local terms energy: -90.323585 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -17.550 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: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -282.546428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.546428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.546428 (E_RNA) where: Base-Base interactions energy: -178.468 where: short stacking energy: -87.671 Base-Backbone interact. energy: -0.359 local terms energy: -103.719620 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -23.374 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: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -264.333307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.333307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.333307 (E_RNA) where: Base-Base interactions energy: -172.863 where: short stacking energy: -79.772 Base-Backbone interact. energy: 0.526 local terms energy: -92.956139 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -22.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -254.929194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.929194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.929194 (E_RNA) where: Base-Base interactions energy: -178.319 where: short stacking energy: -68.158 Base-Backbone interact. energy: -0.046 local terms energy: -76.564021 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -8.000 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: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -251.024918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.024918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.024918 (E_RNA) where: Base-Base interactions energy: -165.663 where: short stacking energy: -69.209 Base-Backbone interact. energy: 0.916 local terms energy: -87.079946 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -16.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -180.519488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.519488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.519488 (E_RNA) where: Base-Base interactions energy: -105.009 where: short stacking energy: -47.099 Base-Backbone interact. energy: -0.715 local terms energy: -74.795379 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -4.393 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: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -106.650405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.650405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.650405 (E_RNA) where: Base-Base interactions energy: -53.676 where: short stacking energy: -29.588 Base-Backbone interact. energy: -0.028 local terms energy: -52.946221 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -5.383 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -2.625 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: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -103.844250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.844250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.844250 (E_RNA) where: Base-Base interactions energy: -36.118 where: short stacking energy: -31.231 Base-Backbone interact. energy: -1.149 local terms energy: -66.577286 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -0.901 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: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -80.545796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.545796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.545796 (E_RNA) where: Base-Base interactions energy: -28.407 where: short stacking energy: -18.309 Base-Backbone interact. energy: 0.286 local terms energy: -53.347365 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: 3.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -341.974081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.974081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.974081 (E_RNA) where: Base-Base interactions energy: -244.048 where: short stacking energy: -98.714 Base-Backbone interact. energy: -1.264 local terms energy: -96.661883 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -27.678 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: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -262.322275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.322275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.322275 (E_RNA) where: Base-Base interactions energy: -176.043 where: short stacking energy: -68.267 Base-Backbone interact. energy: -0.665 local terms energy: -85.613755 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -17.725 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: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -258.568098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.568098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.568098 (E_RNA) where: Base-Base interactions energy: -171.578 where: short stacking energy: -84.814 Base-Backbone interact. energy: -0.296 local terms energy: -87.150393 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -19.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -256.230504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.230504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.230504 (E_RNA) where: Base-Base interactions energy: -170.688 where: short stacking energy: -72.775 Base-Backbone interact. energy: -0.094 local terms energy: -85.834354 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -19.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -254.696330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.696330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.696330 (E_RNA) where: Base-Base interactions energy: -175.332 where: short stacking energy: -72.714 Base-Backbone interact. energy: -1.260 local terms energy: -78.104226 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -14.721 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: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -245.720776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.720776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.720776 (E_RNA) where: Base-Base interactions energy: -156.349 where: short stacking energy: -72.669 Base-Backbone interact. energy: -0.021 local terms energy: -90.161579 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -16.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -183.722720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.722720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.722720 (E_RNA) where: Base-Base interactions energy: -110.067 where: short stacking energy: -46.919 Base-Backbone interact. energy: -0.223 local terms energy: -74.137540 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -5.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -104.145119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.145119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.145119 (E_RNA) where: Base-Base interactions energy: -39.156 where: short stacking energy: -33.057 Base-Backbone interact. energy: -0.679 local terms energy: -64.310672 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -7.160 tors. eta vs tors. theta energy: -2.977 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: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -110.407697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.407697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.407697 (E_RNA) where: Base-Base interactions energy: -46.964 where: short stacking energy: -24.373 Base-Backbone interact. energy: -0.773 local terms energy: -62.670703 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -10.234 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -5.597 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: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -80.727391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.727391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.727391 (E_RNA) where: Base-Base interactions energy: -33.288 where: short stacking energy: -22.555 Base-Backbone interact. energy: -0.262 local terms energy: -47.177161 where: bonds (distance) C4'-P energy: -10.542 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: 1.570 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: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -297.067139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.067139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.067139 (E_RNA) where: Base-Base interactions energy: -206.780 where: short stacking energy: -79.309 Base-Backbone interact. energy: -0.271 local terms energy: -90.678919 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -328.658131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.658131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.658131 (E_RNA) where: Base-Base interactions energy: -228.889 where: short stacking energy: -88.852 Base-Backbone interact. energy: -0.434 local terms energy: -99.334532 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -28.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -261.042253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.042253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.042253 (E_RNA) where: Base-Base interactions energy: -172.090 where: short stacking energy: -82.613 Base-Backbone interact. energy: -0.263 local terms energy: -88.688862 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -21.738 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: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -269.056827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.056827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.056827 (E_RNA) where: Base-Base interactions energy: -185.063 where: short stacking energy: -86.484 Base-Backbone interact. energy: 0.638 local terms energy: -84.631464 where: bonds (distance) C4'-P energy: -11.499 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -22.345 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: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -258.737410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.737410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.737410 (E_RNA) where: Base-Base interactions energy: -170.884 where: short stacking energy: -75.108 Base-Backbone interact. energy: -1.113 local terms energy: -86.739767 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -13.920 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: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -242.973106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.973106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.973106 (E_RNA) where: Base-Base interactions energy: -159.173 where: short stacking energy: -78.817 Base-Backbone interact. energy: -0.070 local terms energy: -83.729981 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -17.697 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: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -251.908645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.908645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.908645 (E_RNA) where: Base-Base interactions energy: -167.338 where: short stacking energy: -74.841 Base-Backbone interact. energy: -0.254 local terms energy: -84.316940 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -18.764 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: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -123.198792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.198792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.198792 (E_RNA) where: Base-Base interactions energy: -67.811 where: short stacking energy: -35.781 Base-Backbone interact. energy: -0.165 local terms energy: -55.223062 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -5.788 tors. eta vs tors. theta energy: 1.932 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: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -103.297618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.297618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.297618 (E_RNA) where: Base-Base interactions energy: -35.876 where: short stacking energy: -33.806 Base-Backbone interact. energy: -0.133 local terms energy: -68.712100 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -9.265 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -3.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -92.707501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.707501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.707501 (E_RNA) where: Base-Base interactions energy: -27.045 where: short stacking energy: -22.685 Base-Backbone interact. energy: -0.133 local terms energy: -65.530074 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: 2.065 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: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -295.910162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.910162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.910162 (E_RNA) where: Base-Base interactions energy: -205.756 where: short stacking energy: -93.011 Base-Backbone interact. energy: -0.252 local terms energy: -89.902471 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -21.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -322.857640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.857640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.857640 (E_RNA) where: Base-Base interactions energy: -224.837 where: short stacking energy: -89.176 Base-Backbone interact. energy: -0.389 local terms energy: -97.906001 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -23.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -266.462048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.462048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.462048 (E_RNA) where: Base-Base interactions energy: -184.179 where: short stacking energy: -76.479 Base-Backbone interact. energy: -0.609 local terms energy: -81.674517 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -15.302 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: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -249.508832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.508832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.508832 (E_RNA) where: Base-Base interactions energy: -172.579 where: short stacking energy: -79.359 Base-Backbone interact. energy: -0.205 local terms energy: -76.724308 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -7.596 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: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -258.166610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.166610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.166610 (E_RNA) where: Base-Base interactions energy: -177.509 where: short stacking energy: -78.907 Base-Backbone interact. energy: -0.072 local terms energy: -82.698752 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -17.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.113 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -254.073026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.073026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.073026 (E_RNA) where: Base-Base interactions energy: -169.337 where: short stacking energy: -72.809 Base-Backbone interact. energy: -0.019 local terms energy: -85.920602 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -13.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -242.936419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.936419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.936419 (E_RNA) where: Base-Base interactions energy: -164.249 where: short stacking energy: -66.652 Base-Backbone interact. energy: -0.150 local terms energy: -78.537378 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -6.523 tors. eta vs tors. theta energy: -18.878 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: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -102.333954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.333954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.333954 (E_RNA) where: Base-Base interactions energy: -41.823 where: short stacking energy: -27.556 Base-Backbone interact. energy: 2.824 local terms energy: -63.335511 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -8.467 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -4.537 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: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -202.101723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.101723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.101723 (E_RNA) where: Base-Base interactions energy: -128.505 where: short stacking energy: -57.909 Base-Backbone interact. energy: -1.917 local terms energy: -71.680099 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -14.285 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: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -93.346870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.346870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.346870 (E_RNA) where: Base-Base interactions energy: -37.144 where: short stacking energy: -23.329 Base-Backbone interact. energy: -0.477 local terms energy: -55.726263 where: bonds (distance) C4'-P energy: -9.323 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: 0.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -321.586341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.586341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.586341 (E_RNA) where: Base-Base interactions energy: -225.169 where: short stacking energy: -90.056 Base-Backbone interact. energy: -0.927 local terms energy: -95.491072 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -12.247 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: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -303.528892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.528892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.528892 (E_RNA) where: Base-Base interactions energy: -202.512 where: short stacking energy: -80.913 Base-Backbone interact. energy: -0.656 local terms energy: -100.361696 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -25.718 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: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -253.175099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.175099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.175099 (E_RNA) where: Base-Base interactions energy: -172.302 where: short stacking energy: -70.467 Base-Backbone interact. energy: -0.261 local terms energy: -83.226029 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -15.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.613 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -259.737833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.737833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.737833 (E_RNA) where: Base-Base interactions energy: -167.185 where: short stacking energy: -75.845 Base-Backbone interact. energy: 0.748 local terms energy: -93.300956 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -20.087 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: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -244.405163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.405163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.405163 (E_RNA) where: Base-Base interactions energy: -156.784 where: short stacking energy: -72.259 Base-Backbone interact. energy: -0.096 local terms energy: -87.525946 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -16.771 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: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -243.411106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.411106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.411106 (E_RNA) where: Base-Base interactions energy: -157.774 where: short stacking energy: -65.246 Base-Backbone interact. energy: -0.014 local terms energy: -85.623411 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -15.949 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: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -235.745389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.745389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.745389 (E_RNA) where: Base-Base interactions energy: -161.282 where: short stacking energy: -71.560 Base-Backbone interact. energy: -0.199 local terms energy: -74.895610 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -14.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -102.602182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.602182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.602182 (E_RNA) where: Base-Base interactions energy: -43.170 where: short stacking energy: -39.183 Base-Backbone interact. energy: -0.105 local terms energy: -59.843466 where: bonds (distance) C4'-P energy: -10.151 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -6.878 tors. eta vs tors. theta energy: -8.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -200.635251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.635251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.635251 (E_RNA) where: Base-Base interactions energy: -136.761 where: short stacking energy: -52.731 Base-Backbone interact. energy: -0.178 local terms energy: -63.695753 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -4.517 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: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -87.545653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.545653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.545653 (E_RNA) where: Base-Base interactions energy: -32.251 where: short stacking energy: -29.798 Base-Backbone interact. energy: 1.291 local terms energy: -56.585953 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -11.957 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: 1.066 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: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -313.541074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.541074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.541074 (E_RNA) where: Base-Base interactions energy: -215.964 where: short stacking energy: -86.735 Base-Backbone interact. energy: -0.140 local terms energy: -97.436848 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -22.642 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: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -299.281515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.281515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.281515 (E_RNA) where: Base-Base interactions energy: -201.890 where: short stacking energy: -89.123 Base-Backbone interact. energy: -0.125 local terms energy: -97.266345 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -23.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -270.550056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.550056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.550056 (E_RNA) where: Base-Base interactions energy: -176.433 where: short stacking energy: -77.161 Base-Backbone interact. energy: -0.260 local terms energy: -93.857217 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -21.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -258.368093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.368093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.368093 (E_RNA) where: Base-Base interactions energy: -174.126 where: short stacking energy: -82.434 Base-Backbone interact. energy: -0.002 local terms energy: -84.240519 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -17.508 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: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -255.757330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.757330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.757330 (E_RNA) where: Base-Base interactions energy: -169.185 where: short stacking energy: -76.985 Base-Backbone interact. energy: -0.176 local terms energy: -86.396383 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -18.980 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: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -229.339857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.339857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.339857 (E_RNA) where: Base-Base interactions energy: -155.091 where: short stacking energy: -68.767 Base-Backbone interact. energy: -0.056 local terms energy: -75.183269 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -12.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -228.320686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.320686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.320686 (E_RNA) where: Base-Base interactions energy: -147.900 where: short stacking energy: -68.946 Base-Backbone interact. energy: -2.346 local terms energy: -78.573995 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -13.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -203.769507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.769507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.769507 (E_RNA) where: Base-Base interactions energy: -127.881 where: short stacking energy: -54.601 Base-Backbone interact. energy: -0.926 local terms energy: -79.528882 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -15.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.566 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -104.558414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.558414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.558414 (E_RNA) where: Base-Base interactions energy: -47.341 where: short stacking energy: -47.341 Base-Backbone interact. energy: -0.218 local terms energy: -56.999699 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -11.160 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -7.581 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: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -84.917695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.917695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.917695 (E_RNA) where: Base-Base interactions energy: -32.221 where: short stacking energy: -25.239 Base-Backbone interact. energy: -0.528 local terms energy: -52.647641 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -9.871 flat angles P-C4'-P energy: -5.376 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: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -320.828037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.828037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.828037 (E_RNA) where: Base-Base interactions energy: -218.432 where: short stacking energy: -83.495 Base-Backbone interact. energy: -0.808 local terms energy: -101.588700 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -21.061 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: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -300.679320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.679320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.679320 (E_RNA) where: Base-Base interactions energy: -208.777 where: short stacking energy: -87.754 Base-Backbone interact. energy: -1.241 local terms energy: -90.660705 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -19.397 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: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -266.731959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.731959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.731959 (E_RNA) where: Base-Base interactions energy: -176.347 where: short stacking energy: -87.329 Base-Backbone interact. energy: -0.099 local terms energy: -90.286324 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -23.070 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: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -269.867582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.867582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.867582 (E_RNA) where: Base-Base interactions energy: -187.425 where: short stacking energy: -84.825 Base-Backbone interact. energy: -0.020 local terms energy: -84.410733 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -21.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.988 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -250.914197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.914197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.914197 (E_RNA) where: Base-Base interactions energy: -166.034 where: short stacking energy: -82.194 Base-Backbone interact. energy: 1.098 local terms energy: -85.977878 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -21.511 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: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -230.082614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.082614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.082614 (E_RNA) where: Base-Base interactions energy: -156.951 where: short stacking energy: -62.202 Base-Backbone interact. energy: 0.368 local terms energy: -73.500010 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -2.317 tors. eta vs tors. theta energy: -14.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -228.421621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.421621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.421621 (E_RNA) where: Base-Base interactions energy: -145.203 where: short stacking energy: -68.086 Base-Backbone interact. energy: 0.494 local terms energy: -85.989534 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -14.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.277 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -230.358967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.358967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.358967 (E_RNA) where: Base-Base interactions energy: -153.375 where: short stacking energy: -64.880 Base-Backbone interact. energy: -0.097 local terms energy: -80.567002 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -11.318 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: 3.680 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -93.137717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.137717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.137717 (E_RNA) where: Base-Base interactions energy: -34.376 where: short stacking energy: -31.176 Base-Backbone interact. energy: -0.340 local terms energy: -59.339209 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -9.125 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: 0.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -85.020641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.020641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.020641 (E_RNA) where: Base-Base interactions energy: -41.914 where: short stacking energy: -17.101 Base-Backbone interact. energy: 0.450 local terms energy: -43.556538 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: 9.378 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: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -330.818321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.818321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.818321 (E_RNA) where: Base-Base interactions energy: -227.915 where: short stacking energy: -97.265 Base-Backbone interact. energy: -0.423 local terms energy: -102.480124 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -27.021 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: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -303.261164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.261164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.261164 (E_RNA) where: Base-Base interactions energy: -215.468 where: short stacking energy: -85.382 Base-Backbone interact. energy: -0.820 local terms energy: -86.973396 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -9.983 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: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -280.811826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.811826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.811826 (E_RNA) where: Base-Base interactions energy: -181.329 where: short stacking energy: -88.468 Base-Backbone interact. energy: -0.000 local terms energy: -99.635940 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -23.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -261.483558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.483558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.483558 (E_RNA) where: Base-Base interactions energy: -172.612 where: short stacking energy: -73.620 Base-Backbone interact. energy: -0.086 local terms energy: -88.785592 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -19.726 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: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -259.509292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.509292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.509292 (E_RNA) where: Base-Base interactions energy: -172.579 where: short stacking energy: -84.050 Base-Backbone interact. energy: -0.078 local terms energy: -86.851868 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -24.563 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: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -258.238468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.238468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.238468 (E_RNA) where: Base-Base interactions energy: -169.597 where: short stacking energy: -83.840 Base-Backbone interact. energy: -0.099 local terms energy: -88.542295 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -20.320 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: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -239.951842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.951842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.951842 (E_RNA) where: Base-Base interactions energy: -162.802 where: short stacking energy: -63.212 Base-Backbone interact. energy: -0.126 local terms energy: -77.623223 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -14.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -218.146247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.146247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.146247 (E_RNA) where: Base-Base interactions energy: -134.432 where: short stacking energy: -58.836 Base-Backbone interact. energy: -0.133 local terms energy: -83.581785 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -18.201 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: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -99.619306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.619306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.619306 (E_RNA) where: Base-Base interactions energy: -44.849 where: short stacking energy: -18.709 Base-Backbone interact. energy: -0.142 local terms energy: -54.628289 where: bonds (distance) C4'-P energy: -10.407 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -13.224 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: 5.860 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: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -136.664392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.664392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.664392 (E_RNA) where: Base-Base interactions energy: -75.427 where: short stacking energy: -32.836 Base-Backbone interact. energy: -0.286 local terms energy: -60.950904 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -8.136 tors. eta vs tors. theta energy: -5.326 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: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -328.212733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.212733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.212733 (E_RNA) where: Base-Base interactions energy: -233.723 where: short stacking energy: -91.919 Base-Backbone interact. energy: 1.559 local terms energy: -96.048818 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -28.261 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: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -286.065892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.065892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.065892 (E_RNA) where: Base-Base interactions energy: -202.521 where: short stacking energy: -86.345 Base-Backbone interact. energy: -0.604 local terms energy: -82.940759 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -13.199 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -18.467 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: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -267.302181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.302181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.302181 (E_RNA) where: Base-Base interactions energy: -170.876 where: short stacking energy: -80.494 Base-Backbone interact. energy: -0.325 local terms energy: -96.118864 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -18.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -288.731469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.731469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.731469 (E_RNA) where: Base-Base interactions energy: -202.346 where: short stacking energy: -79.328 Base-Backbone interact. energy: -0.080 local terms energy: -86.305900 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -17.346 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: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -247.160559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.160559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.160559 (E_RNA) where: Base-Base interactions energy: -167.692 where: short stacking energy: -74.397 Base-Backbone interact. energy: -0.049 local terms energy: -79.419215 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -18.792 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: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -245.945087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.945087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.945087 (E_RNA) where: Base-Base interactions energy: -157.008 where: short stacking energy: -71.734 Base-Backbone interact. energy: 0.177 local terms energy: -89.113663 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -20.962 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: 72 Temperature: 1.200000 Total energy: -254.697000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.697000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.697000 (E_RNA) where: Base-Base interactions energy: -165.479 where: short stacking energy: -75.181 Base-Backbone interact. energy: -0.024 local terms energy: -90.307062 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -225.809860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.809860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.809860 (E_RNA) where: Base-Base interactions energy: -153.511 where: short stacking energy: -68.110 Base-Backbone interact. energy: -0.290 local terms energy: -72.033772 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -15.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -144.627393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.627393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.627393 (E_RNA) where: Base-Base interactions energy: -78.325 where: short stacking energy: -35.454 Base-Backbone interact. energy: -0.534 local terms energy: -66.658523 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -7.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -94.400059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.400059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.400059 (E_RNA) where: Base-Base interactions energy: -33.674 where: short stacking energy: -25.061 Base-Backbone interact. energy: -0.315 local terms energy: -60.411188 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: 1.056 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: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -326.642582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.642582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.642582 (E_RNA) where: Base-Base interactions energy: -230.825 where: short stacking energy: -95.073 Base-Backbone interact. energy: -0.466 local terms energy: -95.351931 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -27.036 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: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -295.666769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.666769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.666769 (E_RNA) where: Base-Base interactions energy: -199.229 where: short stacking energy: -79.545 Base-Backbone interact. energy: -0.359 local terms energy: -96.079330 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -20.680 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: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -270.707402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.707402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.707402 (E_RNA) where: Base-Base interactions energy: -168.674 where: short stacking energy: -80.786 Base-Backbone interact. energy: -0.016 local terms energy: -102.018107 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -17.347 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: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -260.647262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.647262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.647262 (E_RNA) where: Base-Base interactions energy: -181.331 where: short stacking energy: -76.511 Base-Backbone interact. energy: -0.218 local terms energy: -79.097837 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -15.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -267.883522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.883522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.883522 (E_RNA) where: Base-Base interactions energy: -186.998 where: short stacking energy: -81.196 Base-Backbone interact. energy: -0.679 local terms energy: -80.206558 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -17.321 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: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -249.030952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.030952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.030952 (E_RNA) where: Base-Base interactions energy: -178.257 where: short stacking energy: -71.057 Base-Backbone interact. energy: -0.221 local terms energy: -70.552962 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -8.494 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: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -233.761084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.761084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.761084 (E_RNA) where: Base-Base interactions energy: -152.667 where: short stacking energy: -71.126 Base-Backbone interact. energy: -0.021 local terms energy: -81.726781 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -14.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -228.664420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.664420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.664420 (E_RNA) where: Base-Base interactions energy: -149.448 where: short stacking energy: -67.322 Base-Backbone interact. energy: -0.635 local terms energy: -78.581291 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -13.948 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: 9, replica: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -104.480276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.480276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.480276 (E_RNA) where: Base-Base interactions energy: -58.441 where: short stacking energy: -20.848 Base-Backbone interact. energy: -0.767 local terms energy: -46.418826 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -7.862 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: 4.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -95.945789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.945789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.945789 (E_RNA) where: Base-Base interactions energy: -45.487 where: short stacking energy: -37.624 Base-Backbone interact. energy: -0.970 local terms energy: -51.202771 where: bonds (distance) C4'-P energy: -11.330 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -4.808 tors. eta vs tors. theta energy: 1.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.714 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -327.557819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.557819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.557819 (E_RNA) where: Base-Base interactions energy: -227.602 where: short stacking energy: -94.025 Base-Backbone interact. energy: -1.023 local terms energy: -98.933095 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -25.385 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: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -294.226572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.226572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.226572 (E_RNA) where: Base-Base interactions energy: -203.222 where: short stacking energy: -82.271 Base-Backbone interact. energy: -0.395 local terms energy: -90.609696 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -19.476 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: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -271.429975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.429975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.429975 (E_RNA) where: Base-Base interactions energy: -181.471 where: short stacking energy: -79.270 Base-Backbone interact. energy: -0.567 local terms energy: -90.321561 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -23.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -253.866115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.866115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.866115 (E_RNA) where: Base-Base interactions energy: -172.484 where: short stacking energy: -84.986 Base-Backbone interact. energy: 0.937 local terms energy: -86.043317 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -20.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.724 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -273.477380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.477380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.477380 (E_RNA) where: Base-Base interactions energy: -177.952 where: short stacking energy: -73.892 Base-Backbone interact. energy: -0.370 local terms energy: -95.155269 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -18.790 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: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -222.197055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.197055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.197055 (E_RNA) where: Base-Base interactions energy: -145.982 where: short stacking energy: -64.195 Base-Backbone interact. energy: -0.550 local terms energy: -75.665048 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -9.161 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: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -236.896660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.896660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.896660 (E_RNA) where: Base-Base interactions energy: -156.565 where: short stacking energy: -68.810 Base-Backbone interact. energy: -0.315 local terms energy: -80.141988 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -10.008 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -17.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -234.551031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.551031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.551031 (E_RNA) where: Base-Base interactions energy: -160.419 where: short stacking energy: -78.000 Base-Backbone interact. energy: -0.087 local terms energy: -74.318738 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -17.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -101.158534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.158534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.158534 (E_RNA) where: Base-Base interactions energy: -47.023 where: short stacking energy: -33.820 Base-Backbone interact. energy: 1.806 local terms energy: -57.711124 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -11.137 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -2.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -107.234792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.234792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.234792 (E_RNA) where: Base-Base interactions energy: -44.200 where: short stacking energy: -30.970 Base-Backbone interact. energy: -0.051 local terms energy: -63.444596 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -13.369 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: 0.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -328.920196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.920196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.920196 (E_RNA) where: Base-Base interactions energy: -230.502 where: short stacking energy: -95.946 Base-Backbone interact. energy: -0.707 local terms energy: -98.046640 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -26.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -293.231274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.231274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.231274 (E_RNA) where: Base-Base interactions energy: -203.061 where: short stacking energy: -76.121 Base-Backbone interact. energy: -0.294 local terms energy: -89.876528 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -17.304 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: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -275.084459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.084459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.084459 (E_RNA) where: Base-Base interactions energy: -182.591 where: short stacking energy: -79.780 Base-Backbone interact. energy: 1.356 local terms energy: -93.849685 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -21.637 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: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -272.552827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.552827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.552827 (E_RNA) where: Base-Base interactions energy: -188.096 where: short stacking energy: -73.957 Base-Backbone interact. energy: -0.328 local terms energy: -84.129093 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -11.813 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: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -272.615011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.615011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.615011 (E_RNA) where: Base-Base interactions energy: -175.322 where: short stacking energy: -87.101 Base-Backbone interact. energy: -0.059 local terms energy: -97.234432 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -24.116 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: 75 Temperature: 1.150000 Total energy: -244.294984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.294984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.294984 (E_RNA) where: Base-Base interactions energy: -164.085 where: short stacking energy: -67.971 Base-Backbone interact. energy: -0.153 local terms energy: -82.893859 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -12.368 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -19.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.837 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -233.186371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.186371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.186371 (E_RNA) where: Base-Base interactions energy: -155.902 where: short stacking energy: -71.617 Base-Backbone interact. energy: -0.014 local terms energy: -77.270462 where: bonds (distance) C4'-P energy: -11.080 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -19.488 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: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -230.620688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.620688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.620688 (E_RNA) where: Base-Base interactions energy: -150.973 where: short stacking energy: -62.518 Base-Backbone interact. energy: 0.109 local terms energy: -80.679727 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -12.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -101.308247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.308247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.308247 (E_RNA) where: Base-Base interactions energy: -37.599 where: short stacking energy: -20.004 Base-Backbone interact. energy: -0.437 local terms energy: -64.790137 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: 2.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -108.904116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.904116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.904116 (E_RNA) where: Base-Base interactions energy: -61.580 where: short stacking energy: -27.316 Base-Backbone interact. energy: 0.886 local terms energy: -48.451544 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -5.123 tors. eta vs tors. theta energy: 3.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -339.063364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.063364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.063364 (E_RNA) where: Base-Base interactions energy: -235.795 where: short stacking energy: -95.878 Base-Backbone interact. energy: -0.957 local terms energy: -102.763973 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -26.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -287.727572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.727572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.727572 (E_RNA) where: Base-Base interactions energy: -195.689 where: short stacking energy: -90.118 Base-Backbone interact. energy: -0.875 local terms energy: -91.163774 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -23.117 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: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -304.634181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.634181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.634181 (E_RNA) where: Base-Base interactions energy: -217.843 where: short stacking energy: -90.133 Base-Backbone interact. energy: 4.282 local terms energy: -91.073630 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -19.357 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: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -269.748900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.748900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.748900 (E_RNA) where: Base-Base interactions energy: -181.126 where: short stacking energy: -78.852 Base-Backbone interact. energy: 2.070 local terms energy: -90.692430 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -22.705 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: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -261.268430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.268430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.268430 (E_RNA) where: Base-Base interactions energy: -168.228 where: short stacking energy: -83.252 Base-Backbone interact. energy: -0.040 local terms energy: -93.000287 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -22.779 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: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -263.322092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.322092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.322092 (E_RNA) where: Base-Base interactions energy: -180.093 where: short stacking energy: -77.119 Base-Backbone interact. energy: -0.031 local terms energy: -83.198336 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -18.353 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: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -240.745641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.745641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.745641 (E_RNA) where: Base-Base interactions energy: -161.057 where: short stacking energy: -67.389 Base-Backbone interact. energy: -0.802 local terms energy: -79.683836 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -12.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -234.529816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.529816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.529816 (E_RNA) where: Base-Base interactions energy: -144.647 where: short stacking energy: -61.990 Base-Backbone interact. energy: 0.153 local terms energy: -90.185856 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -17.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -93.839954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.839954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.839954 (E_RNA) where: Base-Base interactions energy: -33.761 where: short stacking energy: -29.862 Base-Backbone interact. energy: -0.172 local terms energy: -59.906128 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: 1.484 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: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -90.548250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.548250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.548250 (E_RNA) where: Base-Base interactions energy: -43.042 where: short stacking energy: -28.182 Base-Backbone interact. energy: 0.647 local terms energy: -48.340855 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -3.444 tors. eta vs tors. theta energy: 4.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -336.852170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.852170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.852170 (E_RNA) where: Base-Base interactions energy: -235.578 where: short stacking energy: -96.387 Base-Backbone interact. energy: -0.771 local terms energy: -100.617600 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -28.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -305.125592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.125592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.125592 (E_RNA) where: Base-Base interactions energy: -210.652 where: short stacking energy: -92.276 Base-Backbone interact. energy: -0.186 local terms energy: -94.287431 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -25.236 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: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -276.578380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.578380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.578380 (E_RNA) where: Base-Base interactions energy: -191.600 where: short stacking energy: -77.717 Base-Backbone interact. energy: -0.154 local terms energy: -84.824027 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -15.149 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: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -272.783188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.783188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.783188 (E_RNA) where: Base-Base interactions energy: -189.359 where: short stacking energy: -82.342 Base-Backbone interact. energy: 1.068 local terms energy: -84.492225 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -18.502 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: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -259.350922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.350922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.350922 (E_RNA) where: Base-Base interactions energy: -179.352 where: short stacking energy: -72.987 Base-Backbone interact. energy: -0.054 local terms energy: -79.944715 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -10.073 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -18.356 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: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -237.627429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.627429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.627429 (E_RNA) where: Base-Base interactions energy: -153.447 where: short stacking energy: -66.615 Base-Backbone interact. energy: 0.367 local terms energy: -84.930913 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -17.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -268.910254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.910254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.910254 (E_RNA) where: Base-Base interactions energy: -185.877 where: short stacking energy: -73.505 Base-Backbone interact. energy: -0.123 local terms energy: -83.103226 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -16.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -206.944768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.944768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.944768 (E_RNA) where: Base-Base interactions energy: -126.601 where: short stacking energy: -55.312 Base-Backbone interact. energy: 2.183 local terms energy: -82.527150 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -16.915 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: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -95.628131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.628131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.628131 (E_RNA) where: Base-Base interactions energy: -34.621 where: short stacking energy: -30.267 Base-Backbone interact. energy: 0.265 local terms energy: -63.046477 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -7.215 tors. eta vs tors. theta energy: 0.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.774 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -111.365587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.365587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.365587 (E_RNA) where: Base-Base interactions energy: -41.812 where: short stacking energy: -41.812 Base-Backbone interact. energy: -0.057 local terms energy: -69.888653 where: bonds (distance) C4'-P energy: -11.706 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -6.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -323.727656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.727656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.727656 (E_RNA) where: Base-Base interactions energy: -227.697 where: short stacking energy: -93.286 Base-Backbone interact. energy: -1.307 local terms energy: -95.091061 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -24.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -302.829950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.829950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.829950 (E_RNA) where: Base-Base interactions energy: -210.252 where: short stacking energy: -91.532 Base-Backbone interact. energy: -0.798 local terms energy: -91.779574 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -21.804 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: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -267.330258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.330258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.330258 (E_RNA) where: Base-Base interactions energy: -181.310 where: short stacking energy: -71.150 Base-Backbone interact. energy: -0.401 local terms energy: -85.619216 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -11.720 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: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -261.616142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.616142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.616142 (E_RNA) where: Base-Base interactions energy: -171.848 where: short stacking energy: -74.349 Base-Backbone interact. energy: 0.148 local terms energy: -90.316226 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -17.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -249.590306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.590306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.590306 (E_RNA) where: Base-Base interactions energy: -167.898 where: short stacking energy: -81.677 Base-Backbone interact. energy: -0.233 local terms energy: -81.459881 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -19.509 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: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -259.316083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.316083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.316083 (E_RNA) where: Base-Base interactions energy: -168.288 where: short stacking energy: -82.470 Base-Backbone interact. energy: -0.029 local terms energy: -92.839723 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -25.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -260.979022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.979022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.979022 (E_RNA) where: Base-Base interactions energy: -183.759 where: short stacking energy: -69.216 Base-Backbone interact. energy: -0.004 local terms energy: -77.216097 where: bonds (distance) C4'-P energy: -9.343 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -17.862 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: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -194.927354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.927354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.927354 (E_RNA) where: Base-Base interactions energy: -124.914 where: short stacking energy: -46.000 Base-Backbone interact. energy: 0.566 local terms energy: -70.962295 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -2.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -93.740279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.740279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.740279 (E_RNA) where: Base-Base interactions energy: -38.940 where: short stacking energy: -32.964 Base-Backbone interact. energy: -0.069 local terms energy: -55.257157 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: 2.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -116.158664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.158664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.158664 (E_RNA) where: Base-Base interactions energy: -68.407 where: short stacking energy: -43.235 Base-Backbone interact. energy: -0.123 local terms energy: -47.644484 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -4.126 flat angles P-C4'-P energy: -9.140 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: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -333.778765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.778765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.778765 (E_RNA) where: Base-Base interactions energy: -237.812 where: short stacking energy: -97.530 Base-Backbone interact. energy: -0.941 local terms energy: -95.025994 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -13.220 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -27.928 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: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -293.255865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.255865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.255865 (E_RNA) where: Base-Base interactions energy: -206.779 where: short stacking energy: -88.038 Base-Backbone interact. energy: -0.147 local terms energy: -86.330507 where: bonds (distance) C4'-P energy: -10.138 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -21.217 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: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -269.484392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.484392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.484392 (E_RNA) where: Base-Base interactions energy: -183.727 where: short stacking energy: -76.401 Base-Backbone interact. energy: -0.657 local terms energy: -85.100825 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -16.782 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: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -262.486252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.486252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.486252 (E_RNA) where: Base-Base interactions energy: -179.145 where: short stacking energy: -75.681 Base-Backbone interact. energy: -0.728 local terms energy: -83.539805 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -19.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -257.002780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.002780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.002780 (E_RNA) where: Base-Base interactions energy: -179.754 where: short stacking energy: -68.384 Base-Backbone interact. energy: -0.240 local terms energy: -77.179626 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -12.603 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -15.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -262.159503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.159503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.159503 (E_RNA) where: Base-Base interactions energy: -196.744 where: short stacking energy: -79.604 Base-Backbone interact. energy: -0.026 local terms energy: -65.390219 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -5.987 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: -21.511 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: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -239.906238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.906238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.906238 (E_RNA) where: Base-Base interactions energy: -157.599 where: short stacking energy: -73.341 Base-Backbone interact. energy: -0.315 local terms energy: -81.992107 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -17.713 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: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -216.393978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.393978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.393978 (E_RNA) where: Base-Base interactions energy: -151.516 where: short stacking energy: -61.489 Base-Backbone interact. energy: -0.115 local terms energy: -64.762273 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -12.757 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -10.181 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: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -98.005051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.005051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.005051 (E_RNA) where: Base-Base interactions energy: -28.258 where: short stacking energy: -17.497 Base-Backbone interact. energy: -0.228 local terms energy: -71.765809 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -1.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.246 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -92.541715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.541715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.541715 (E_RNA) where: Base-Base interactions energy: -26.482 where: short stacking energy: -22.298 Base-Backbone interact. energy: -0.662 local terms energy: -65.860790 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -3.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -309.439074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.439074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.439074 (E_RNA) where: Base-Base interactions energy: -214.092 where: short stacking energy: -89.739 Base-Backbone interact. energy: -0.175 local terms energy: -95.215002 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -21.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -340.563414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.563414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.563414 (E_RNA) where: Base-Base interactions energy: -238.346 where: short stacking energy: -94.582 Base-Backbone interact. energy: -0.568 local terms energy: -101.897321 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -16.404 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: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -281.180092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.180092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.180092 (E_RNA) where: Base-Base interactions energy: -197.238 where: short stacking energy: -81.453 Base-Backbone interact. energy: -0.513 local terms energy: -83.429427 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -17.586 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: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -265.528648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.528648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.528648 (E_RNA) where: Base-Base interactions energy: -178.854 where: short stacking energy: -76.463 Base-Backbone interact. energy: -0.406 local terms energy: -86.268506 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -17.271 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: 5, replica: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -288.938399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.938399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.938399 (E_RNA) where: Base-Base interactions energy: -201.617 where: short stacking energy: -88.028 Base-Backbone interact. energy: 0.753 local terms energy: -88.074388 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -18.426 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: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -241.419006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.419006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.419006 (E_RNA) where: Base-Base interactions energy: -154.021 where: short stacking energy: -69.686 Base-Backbone interact. energy: -0.187 local terms energy: -87.657731 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -16.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -252.273532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.273532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.273532 (E_RNA) where: Base-Base interactions energy: -161.367 where: short stacking energy: -76.581 Base-Backbone interact. energy: -0.061 local terms energy: -91.321937 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -18.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -207.272534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.272534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.272534 (E_RNA) where: Base-Base interactions energy: -130.890 where: short stacking energy: -52.863 Base-Backbone interact. energy: 0.510 local terms energy: -76.892148 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -6.609 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: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -94.498913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.498913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.498913 (E_RNA) where: Base-Base interactions energy: -33.212 where: short stacking energy: -23.584 Base-Backbone interact. energy: -1.394 local terms energy: -59.892395 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -1.377 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: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -94.623078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.623078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.623078 (E_RNA) where: Base-Base interactions energy: -26.117 where: short stacking energy: -26.490 Base-Backbone interact. energy: -0.653 local terms energy: -67.853618 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -5.398 tors. eta vs tors. theta energy: -1.915 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: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -314.393632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.393632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.393632 (E_RNA) where: Base-Base interactions energy: -215.523 where: short stacking energy: -93.418 Base-Backbone interact. energy: -0.166 local terms energy: -98.704462 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -26.156 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: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -293.362751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.362751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.362751 (E_RNA) where: Base-Base interactions energy: -205.244 where: short stacking energy: -86.609 Base-Backbone interact. energy: 1.427 local terms energy: -89.545287 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -18.076 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: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -308.155486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.155486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.155486 (E_RNA) where: Base-Base interactions energy: -210.623 where: short stacking energy: -83.707 Base-Backbone interact. energy: -1.712 local terms energy: -95.820145 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -24.324 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: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -270.865828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.865828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.865828 (E_RNA) where: Base-Base interactions energy: -181.901 where: short stacking energy: -66.313 Base-Backbone interact. energy: -0.182 local terms energy: -88.782749 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -12.986 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: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -263.526453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.526453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.526453 (E_RNA) where: Base-Base interactions energy: -168.329 where: short stacking energy: -78.997 Base-Backbone interact. energy: -0.058 local terms energy: -95.138694 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -23.027 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: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -247.135547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.135547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.135547 (E_RNA) where: Base-Base interactions energy: -160.148 where: short stacking energy: -76.805 Base-Backbone interact. energy: -0.166 local terms energy: -87.993918 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -18.849 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: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -239.074700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.074700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.074700 (E_RNA) where: Base-Base interactions energy: -152.885 where: short stacking energy: -68.685 Base-Backbone interact. energy: -0.199 local terms energy: -86.656108 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -17.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -191.952573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.952573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.952573 (E_RNA) where: Base-Base interactions energy: -119.278 where: short stacking energy: -45.017 Base-Backbone interact. energy: -0.622 local terms energy: -74.340849 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -13.355 flat angles P-C4'-P energy: -13.783 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: 2.288 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -89.413340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.413340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.413340 (E_RNA) where: Base-Base interactions energy: -31.507 where: short stacking energy: -31.467 Base-Backbone interact. energy: -0.429 local terms energy: -59.195922 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -6.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -92.506197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.506197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.506197 (E_RNA) where: Base-Base interactions energy: -33.651 where: short stacking energy: -33.651 Base-Backbone interact. energy: -0.268 local terms energy: -60.692398 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: 0.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.105 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -314.453302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.453302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.453302 (E_RNA) where: Base-Base interactions energy: -215.990 where: short stacking energy: -88.981 Base-Backbone interact. energy: -0.225 local terms energy: -98.238114 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -26.466 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: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -285.342253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.342253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.342253 (E_RNA) where: Base-Base interactions energy: -201.148 where: short stacking energy: -79.020 Base-Backbone interact. energy: -0.452 local terms energy: -83.742342 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -14.524 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: 82 Temperature: 1.000000 Total energy: -291.895273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.895273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.895273 (E_RNA) where: Base-Base interactions energy: -199.650 where: short stacking energy: -86.208 Base-Backbone interact. energy: -0.003 local terms energy: -92.241747 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -20.583 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: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -302.256925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.256925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.256925 (E_RNA) where: Base-Base interactions energy: -208.423 where: short stacking energy: -75.356 Base-Backbone interact. energy: -0.550 local terms energy: -93.284029 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -26.463 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: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -262.603131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.603131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.603131 (E_RNA) where: Base-Base interactions energy: -179.583 where: short stacking energy: -75.017 Base-Backbone interact. energy: -0.053 local terms energy: -83.326362 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -11.316 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: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -248.545859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.545859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.545859 (E_RNA) where: Base-Base interactions energy: -172.009 where: short stacking energy: -69.168 Base-Backbone interact. energy: -0.121 local terms energy: -76.648299 where: bonds (distance) C4'-P energy: -11.822 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -14.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -234.077325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.077325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.077325 (E_RNA) where: Base-Base interactions energy: -154.136 where: short stacking energy: -66.576 Base-Backbone interact. energy: -0.082 local terms energy: -81.124489 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -15.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -187.247206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.247206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.247206 (E_RNA) where: Base-Base interactions energy: -124.351 where: short stacking energy: -48.280 Base-Backbone interact. energy: -0.508 local terms energy: -62.886382 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -11.307 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -6.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -98.042479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.042479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.042479 (E_RNA) where: Base-Base interactions energy: -43.855 where: short stacking energy: -35.749 Base-Backbone interact. energy: 0.152 local terms energy: -54.340267 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -12.772 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: 0.735 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: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -89.765004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.765004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.765004 (E_RNA) where: Base-Base interactions energy: -42.650 where: short stacking energy: -36.619 Base-Backbone interact. energy: -0.535 local terms energy: -47.062562 where: bonds (distance) C4'-P energy: -8.356 bonds (distance) P-C4' energy: -10.279 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -2.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -316.694521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.694521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.694521 (E_RNA) where: Base-Base interactions energy: -219.157 where: short stacking energy: -81.000 Base-Backbone interact. energy: -0.879 local terms energy: -96.659112 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -23.881 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: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -286.341154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.341154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.341154 (E_RNA) where: Base-Base interactions energy: -187.755 where: short stacking energy: -89.485 Base-Backbone interact. energy: -0.065 local terms energy: -98.520830 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -25.805 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: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -265.899255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.899255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.899255 (E_RNA) where: Base-Base interactions energy: -175.294 where: short stacking energy: -75.648 Base-Backbone interact. energy: -0.187 local terms energy: -90.418389 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -17.339 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: 83 Temperature: 1.050000 Total energy: -306.297808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.297808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.297808 (E_RNA) where: Base-Base interactions energy: -210.988 where: short stacking energy: -89.600 Base-Backbone interact. energy: -2.762 local terms energy: -93.419682 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -27.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -251.126275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.126275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.126275 (E_RNA) where: Base-Base interactions energy: -161.348 where: short stacking energy: -69.762 Base-Backbone interact. energy: -0.161 local terms energy: -90.780199 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -15.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -245.711825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.711825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.711825 (E_RNA) where: Base-Base interactions energy: -161.334 where: short stacking energy: -74.693 Base-Backbone interact. energy: 0.092 local terms energy: -84.642445 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -17.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -257.524309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.524309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.524309 (E_RNA) where: Base-Base interactions energy: -164.214 where: short stacking energy: -77.235 Base-Backbone interact. energy: -0.689 local terms energy: -93.353090 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -195.959961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.959961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.959961 (E_RNA) where: Base-Base interactions energy: -129.204 where: short stacking energy: -49.886 Base-Backbone interact. energy: -0.445 local terms energy: -66.388336 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -6.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -87.693014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.693014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.693014 (E_RNA) where: Base-Base interactions energy: -37.408 where: short stacking energy: -19.664 Base-Backbone interact. energy: -0.970 local terms energy: -49.314953 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -6.793 tors. eta vs tors. theta energy: 4.177 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: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -132.656246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.656246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.656246 (E_RNA) where: Base-Base interactions energy: -69.126 where: short stacking energy: -30.319 Base-Backbone interact. energy: -0.041 local terms energy: -63.489361 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -11.968 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -5.238 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: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -310.180794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.180794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.180794 (E_RNA) where: Base-Base interactions energy: -217.285 where: short stacking energy: -91.220 Base-Backbone interact. energy: -0.443 local terms energy: -94.356068 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -25.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.903 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -293.406474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.406474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.406474 (E_RNA) where: Base-Base interactions energy: -199.351 where: short stacking energy: -91.476 Base-Backbone interact. energy: -0.058 local terms energy: -93.997608 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -23.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -293.488321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.488321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.488321 (E_RNA) where: Base-Base interactions energy: -206.797 where: short stacking energy: -84.391 Base-Backbone interact. energy: 1.455 local terms energy: -89.996525 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -22.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.850 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -259.727405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.727405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.727405 (E_RNA) where: Base-Base interactions energy: -173.195 where: short stacking energy: -68.931 Base-Backbone interact. energy: -0.515 local terms energy: -86.017245 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -15.222 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: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -256.778341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.778341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.778341 (E_RNA) where: Base-Base interactions energy: -172.711 where: short stacking energy: -78.632 Base-Backbone interact. energy: -0.057 local terms energy: -84.709394 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -15.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -247.319341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.319341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.319341 (E_RNA) where: Base-Base interactions energy: -164.472 where: short stacking energy: -69.417 Base-Backbone interact. energy: -0.025 local terms energy: -83.348717 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -17.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -235.322369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.322369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.322369 (E_RNA) where: Base-Base interactions energy: -145.938 where: short stacking energy: -64.244 Base-Backbone interact. energy: -0.369 local terms energy: -89.014872 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -17.985 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: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -215.088089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.088089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.088089 (E_RNA) where: Base-Base interactions energy: -135.925 where: short stacking energy: -53.048 Base-Backbone interact. energy: -0.276 local terms energy: -78.887571 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -12.908 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: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -93.537489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.537489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.537489 (E_RNA) where: Base-Base interactions energy: -40.501 where: short stacking energy: -38.689 Base-Backbone interact. energy: 0.818 local terms energy: -54.764785 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -14.048 flat angles P-C4'-P energy: -6.721 tors. eta vs tors. theta energy: 0.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -92.517505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.517505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.517505 (E_RNA) where: Base-Base interactions energy: -30.341 where: short stacking energy: -21.812 Base-Backbone interact. energy: 0.730 local terms energy: -62.906745 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -0.890 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: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -299.583240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.583240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.583240 (E_RNA) where: Base-Base interactions energy: -200.139 where: short stacking energy: -88.937 Base-Backbone interact. energy: -0.144 local terms energy: -99.299735 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -314.543448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.543448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.543448 (E_RNA) where: Base-Base interactions energy: -216.214 where: short stacking energy: -87.344 Base-Backbone interact. energy: -1.169 local terms energy: -97.160071 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -12.943 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -28.593 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: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -262.644466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.644466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.644466 (E_RNA) where: Base-Base interactions energy: -172.380 where: short stacking energy: -82.095 Base-Backbone interact. energy: -0.001 local terms energy: -90.263643 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -24.632 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: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -256.846735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.846735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.846735 (E_RNA) where: Base-Base interactions energy: -165.223 where: short stacking energy: -82.001 Base-Backbone interact. energy: -0.063 local terms energy: -91.561014 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -20.147 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: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -254.100029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.100029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.100029 (E_RNA) where: Base-Base interactions energy: -168.174 where: short stacking energy: -73.658 Base-Backbone interact. energy: -0.084 local terms energy: -85.841759 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -19.821 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: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -254.209217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.209217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.209217 (E_RNA) where: Base-Base interactions energy: -167.725 where: short stacking energy: -77.148 Base-Backbone interact. energy: -0.099 local terms energy: -86.676360 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -16.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -225.110800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.110800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.110800 (E_RNA) where: Base-Base interactions energy: -153.059 where: short stacking energy: -71.997 Base-Backbone interact. energy: -0.123 local terms energy: -74.411384 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -12.130 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -17.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.482 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -235.814595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.814595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.814595 (E_RNA) where: Base-Base interactions energy: -158.689 where: short stacking energy: -60.184 Base-Backbone interact. energy: -0.181 local terms energy: -77.452337 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -9.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -95.680823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.680823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.680823 (E_RNA) where: Base-Base interactions energy: -45.240 where: short stacking energy: -22.246 Base-Backbone interact. energy: -1.104 local terms energy: -49.336180 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -2.073 tors. eta vs tors. theta energy: 1.033 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: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -83.493751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.493751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.493751 (E_RNA) where: Base-Base interactions energy: -38.170 where: short stacking energy: -24.411 Base-Backbone interact. energy: -0.108 local terms energy: -45.631564 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -9.334 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: 2.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -318.729581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.729581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.729581 (E_RNA) where: Base-Base interactions energy: -213.391 where: short stacking energy: -85.195 Base-Backbone interact. energy: -1.333 local terms energy: -104.006122 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -26.859 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: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -300.540683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.540683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.540683 (E_RNA) where: Base-Base interactions energy: -202.661 where: short stacking energy: -88.302 Base-Backbone interact. energy: -0.463 local terms energy: -97.416927 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -27.958 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: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -255.162818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.162818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.162818 (E_RNA) where: Base-Base interactions energy: -169.924 where: short stacking energy: -69.734 Base-Backbone interact. energy: 0.609 local terms energy: -85.848454 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -18.502 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: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -251.478567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.478567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.478567 (E_RNA) where: Base-Base interactions energy: -168.479 where: short stacking energy: -77.946 Base-Backbone interact. energy: 0.217 local terms energy: -83.270303 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -12.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -253.866193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.866193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.866193 (E_RNA) where: Base-Base interactions energy: -163.398 where: short stacking energy: -73.453 Base-Backbone interact. energy: -0.058 local terms energy: -92.065483 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -19.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -242.524080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.524080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.524080 (E_RNA) where: Base-Base interactions energy: -159.914 where: short stacking energy: -66.940 Base-Backbone interact. energy: -1.909 local terms energy: -80.831219 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -15.605 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -15.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -250.343426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.343426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.343426 (E_RNA) where: Base-Base interactions energy: -162.509 where: short stacking energy: -61.796 Base-Backbone interact. energy: -0.489 local terms energy: -87.345738 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -13.913 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: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -235.715629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.715629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.715629 (E_RNA) where: Base-Base interactions energy: -151.089 where: short stacking energy: -64.306 Base-Backbone interact. energy: -0.257 local terms energy: -84.369957 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -5.315 tors. eta vs tors. theta energy: -19.719 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: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -84.563128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.563128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.563128 (E_RNA) where: Base-Base interactions energy: -23.008 where: short stacking energy: -23.008 Base-Backbone interact. energy: -0.536 local terms energy: -61.019198 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: 0.045 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: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -99.580804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.580804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.580804 (E_RNA) where: Base-Base interactions energy: -37.411 where: short stacking energy: -31.009 Base-Backbone interact. energy: -0.023 local terms energy: -63.780002 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -13.371 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -1.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.633 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -319.765876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.765876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.765876 (E_RNA) where: Base-Base interactions energy: -224.125 where: short stacking energy: -84.919 Base-Backbone interact. energy: -0.910 local terms energy: -94.731016 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -22.568 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: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -307.376725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.376725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.376725 (E_RNA) where: Base-Base interactions energy: -214.883 where: short stacking energy: -80.894 Base-Backbone interact. energy: -0.861 local terms energy: -91.874099 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -17.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -255.460393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.460393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.460393 (E_RNA) where: Base-Base interactions energy: -165.777 where: short stacking energy: -74.064 Base-Backbone interact. energy: -0.335 local terms energy: -89.348642 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -15.535 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: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -271.321623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.321623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.321623 (E_RNA) where: Base-Base interactions energy: -179.958 where: short stacking energy: -78.050 Base-Backbone interact. energy: -0.181 local terms energy: -91.182449 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -21.834 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: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -249.936994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.936994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.936994 (E_RNA) where: Base-Base interactions energy: -177.717 where: short stacking energy: -78.583 Base-Backbone interact. energy: -0.416 local terms energy: -71.804421 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -7.842 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -18.249 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: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -236.354682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.354682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.354682 (E_RNA) where: Base-Base interactions energy: -157.965 where: short stacking energy: -73.606 Base-Backbone interact. energy: -0.505 local terms energy: -77.884825 where: bonds (distance) C4'-P energy: -12.572 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -18.265 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: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -246.018538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.018538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.018538 (E_RNA) where: Base-Base interactions energy: -164.374 where: short stacking energy: -68.130 Base-Backbone interact. energy: -0.026 local terms energy: -82.097999 where: bonds (distance) C4'-P energy: -10.582 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -17.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -247.922765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.922765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.922765 (E_RNA) where: Base-Base interactions energy: -156.454 where: short stacking energy: -70.051 Base-Backbone interact. energy: 0.681 local terms energy: -92.149708 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -18.741 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: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -86.367409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.367409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.367409 (E_RNA) where: Base-Base interactions energy: -34.855 where: short stacking energy: -22.606 Base-Backbone interact. energy: -0.812 local terms energy: -50.735327 where: bonds (distance) C4'-P energy: -10.609 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: 3.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -90.475687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.475687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.475687 (E_RNA) where: Base-Base interactions energy: -28.913 where: short stacking energy: -28.772 Base-Backbone interact. energy: -0.414 local terms energy: -61.233921 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -12.127 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -0.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -310.989670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.989670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.989670 (E_RNA) where: Base-Base interactions energy: -215.886 where: short stacking energy: -97.883 Base-Backbone interact. energy: -0.123 local terms energy: -97.809042 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -24.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.828 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -308.450796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.450796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.450796 (E_RNA) where: Base-Base interactions energy: -205.586 where: short stacking energy: -89.328 Base-Backbone interact. energy: -0.694 local terms energy: -102.170174 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -24.459 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: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -278.550695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.550695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.550695 (E_RNA) where: Base-Base interactions energy: -183.389 where: short stacking energy: -79.880 Base-Backbone interact. energy: -0.050 local terms energy: -95.111333 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -26.482 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: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -252.237415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.237415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.237415 (E_RNA) where: Base-Base interactions energy: -158.844 where: short stacking energy: -73.547 Base-Backbone interact. energy: -0.532 local terms energy: -92.861099 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -18.957 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: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -260.237058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.237058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.237058 (E_RNA) where: Base-Base interactions energy: -180.495 where: short stacking energy: -82.742 Base-Backbone interact. energy: 1.813 local terms energy: -82.492256 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -22.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -243.724753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.724753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.724753 (E_RNA) where: Base-Base interactions energy: -160.953 where: short stacking energy: -60.208 Base-Backbone interact. energy: -0.117 local terms energy: -82.941139 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -15.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -256.849466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.849466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.849466 (E_RNA) where: Base-Base interactions energy: -167.796 where: short stacking energy: -72.997 Base-Backbone interact. energy: -0.863 local terms energy: -88.545216 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -17.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -237.154324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.154324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.154324 (E_RNA) where: Base-Base interactions energy: -153.792 where: short stacking energy: -70.152 Base-Backbone interact. energy: -0.136 local terms energy: -86.510791 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -16.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.284 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -102.083870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.083870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.083870 (E_RNA) where: Base-Base interactions energy: -35.461 where: short stacking energy: -19.315 Base-Backbone interact. energy: -0.313 local terms energy: -66.309449 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -0.241 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: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -96.735762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.735762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.735762 (E_RNA) where: Base-Base interactions energy: -37.104 where: short stacking energy: -28.061 Base-Backbone interact. energy: -0.189 local terms energy: -59.442412 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -10.595 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -4.196 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: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -302.239262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.239262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.239262 (E_RNA) where: Base-Base interactions energy: -205.157 where: short stacking energy: -83.174 Base-Backbone interact. energy: -0.142 local terms energy: -97.725991 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -22.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -297.996970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.996970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.996970 (E_RNA) where: Base-Base interactions energy: -205.668 where: short stacking energy: -90.532 Base-Backbone interact. energy: -1.469 local terms energy: -90.860155 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -23.424 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: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -285.360618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.360618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.360618 (E_RNA) where: Base-Base interactions energy: -196.771 where: short stacking energy: -87.900 Base-Backbone interact. energy: -0.128 local terms energy: -88.901561 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -23.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -258.828914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.828914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.828914 (E_RNA) where: Base-Base interactions energy: -175.699 where: short stacking energy: -86.032 Base-Backbone interact. energy: -0.011 local terms energy: -83.118723 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -20.342 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: 89 Temperature: 1.100000 Total energy: -274.308116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.308116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.308116 (E_RNA) where: Base-Base interactions energy: -183.752 where: short stacking energy: -79.089 Base-Backbone interact. energy: -0.100 local terms energy: -90.456650 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -21.877 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: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -231.436427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.436427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.436427 (E_RNA) where: Base-Base interactions energy: -152.684 where: short stacking energy: -64.364 Base-Backbone interact. energy: -0.617 local terms energy: -78.632020 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -7.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -242.660323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.660323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.660323 (E_RNA) where: Base-Base interactions energy: -169.333 where: short stacking energy: -68.899 Base-Backbone interact. energy: -0.079 local terms energy: -73.406441 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -14.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -239.257486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.257486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.257486 (E_RNA) where: Base-Base interactions energy: -160.347 where: short stacking energy: -66.893 Base-Backbone interact. energy: -0.358 local terms energy: -78.552743 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -15.544 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: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -212.670244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.670244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.670244 (E_RNA) where: Base-Base interactions energy: -142.400 where: short stacking energy: -60.547 Base-Backbone interact. energy: -0.123 local terms energy: -70.761247 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -12.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -98.457286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.457286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.457286 (E_RNA) where: Base-Base interactions energy: -54.964 where: short stacking energy: -31.096 Base-Backbone interact. energy: 1.047 local terms energy: -44.540206 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -11.199 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: 0.115 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: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -311.358188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.358188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.358188 (E_RNA) where: Base-Base interactions energy: -211.981 where: short stacking energy: -89.737 Base-Backbone interact. energy: -1.404 local terms energy: -98.101531 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -302.016510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.016510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.016510 (E_RNA) where: Base-Base interactions energy: -205.339 where: short stacking energy: -87.494 Base-Backbone interact. energy: -0.310 local terms energy: -96.367477 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -22.681 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: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -273.477886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.477886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.477886 (E_RNA) where: Base-Base interactions energy: -183.043 where: short stacking energy: -79.705 Base-Backbone interact. energy: -0.092 local terms energy: -90.342374 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -23.797 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: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -260.491580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.491580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.491580 (E_RNA) where: Base-Base interactions energy: -172.016 where: short stacking energy: -79.784 Base-Backbone interact. energy: -0.103 local terms energy: -88.372764 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -19.905 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: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -268.609679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.609679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.609679 (E_RNA) where: Base-Base interactions energy: -187.372 where: short stacking energy: -76.431 Base-Backbone interact. energy: -0.002 local terms energy: -82.022149 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -12.178 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -17.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -246.041130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.041130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.041130 (E_RNA) where: Base-Base interactions energy: -167.733 where: short stacking energy: -72.532 Base-Backbone interact. energy: -0.207 local terms energy: -78.100941 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -16.884 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: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -237.280690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.280690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.280690 (E_RNA) where: Base-Base interactions energy: -157.839 where: short stacking energy: -64.599 Base-Backbone interact. energy: -0.561 local terms energy: -78.881500 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -12.632 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: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -231.973560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.973560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.973560 (E_RNA) where: Base-Base interactions energy: -156.966 where: short stacking energy: -72.417 Base-Backbone interact. energy: -0.001 local terms energy: -75.060811 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -7.124 tors. eta vs tors. theta energy: -16.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -227.942729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.942729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.942729 (E_RNA) where: Base-Base interactions energy: -154.297 where: short stacking energy: -61.968 Base-Backbone interact. energy: -0.154 local terms energy: -73.491768 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: -12.512 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: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -100.253449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.253449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.253449 (E_RNA) where: Base-Base interactions energy: -43.906 where: short stacking energy: -35.188 Base-Backbone interact. energy: -0.234 local terms energy: -56.471519 where: bonds (distance) C4'-P energy: -5.340 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -4.828 tors. eta vs tors. theta energy: -3.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -315.980261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.980261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.980261 (E_RNA) where: Base-Base interactions energy: -215.431 where: short stacking energy: -90.584 Base-Backbone interact. energy: -0.660 local terms energy: -102.610100 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -28.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.721 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -289.748235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.748235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.748235 (E_RNA) where: Base-Base interactions energy: -188.917 where: short stacking energy: -82.458 Base-Backbone interact. energy: -0.052 local terms energy: -100.917044 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -22.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -282.640071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.640071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.640071 (E_RNA) where: Base-Base interactions energy: -195.872 where: short stacking energy: -82.731 Base-Backbone interact. energy: -0.077 local terms energy: -86.690674 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -16.420 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: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -262.480981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.480981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.480981 (E_RNA) where: Base-Base interactions energy: -166.933 where: short stacking energy: -77.523 Base-Backbone interact. energy: -0.341 local terms energy: -96.084772 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -23.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -253.786291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.786291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.786291 (E_RNA) where: Base-Base interactions energy: -172.223 where: short stacking energy: -72.317 Base-Backbone interact. energy: -0.434 local terms energy: -81.129187 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -16.630 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: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -237.032686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.032686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.032686 (E_RNA) where: Base-Base interactions energy: -151.258 where: short stacking energy: -64.179 Base-Backbone interact. energy: -0.397 local terms energy: -85.377952 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -10.974 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: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -237.657673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.657673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.657673 (E_RNA) where: Base-Base interactions energy: -148.838 where: short stacking energy: -63.917 Base-Backbone interact. energy: -0.415 local terms energy: -90.966066 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -19.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.561 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -248.046636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.046636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.046636 (E_RNA) where: Base-Base interactions energy: -169.018 where: short stacking energy: -61.582 Base-Backbone interact. energy: -0.146 local terms energy: -81.512073 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -15.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.630 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -232.565726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.565726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.565726 (E_RNA) where: Base-Base interactions energy: -163.687 where: short stacking energy: -56.548 Base-Backbone interact. energy: -0.121 local terms energy: -68.757205 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -11.828 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: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -99.892887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.892887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.892887 (E_RNA) where: Base-Base interactions energy: -38.835 where: short stacking energy: -38.835 Base-Backbone interact. energy: -0.094 local terms energy: -61.155293 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -0.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -311.803745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.803745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.803745 (E_RNA) where: Base-Base interactions energy: -215.658 where: short stacking energy: -90.947 Base-Backbone interact. energy: -0.543 local terms energy: -96.965507 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -26.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -277.698644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.698644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.698644 (E_RNA) where: Base-Base interactions energy: -181.679 where: short stacking energy: -77.735 Base-Backbone interact. energy: -0.851 local terms energy: -95.538522 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -21.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -265.796325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.796325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.796325 (E_RNA) where: Base-Base interactions energy: -176.328 where: short stacking energy: -80.721 Base-Backbone interact. energy: -0.247 local terms energy: -89.305047 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -18.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -276.454048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.454048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.454048 (E_RNA) where: Base-Base interactions energy: -189.170 where: short stacking energy: -81.302 Base-Backbone interact. energy: 0.743 local terms energy: -88.027634 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -19.373 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: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -253.040642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.040642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.040642 (E_RNA) where: Base-Base interactions energy: -167.985 where: short stacking energy: -70.454 Base-Backbone interact. energy: -0.240 local terms energy: -84.814965 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -13.818 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: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -259.408256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.408256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.408256 (E_RNA) where: Base-Base interactions energy: -174.196 where: short stacking energy: -69.467 Base-Backbone interact. energy: -0.141 local terms energy: -85.071227 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -17.283 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: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -234.245615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.245615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.245615 (E_RNA) where: Base-Base interactions energy: -155.285 where: short stacking energy: -67.903 Base-Backbone interact. energy: -0.313 local terms energy: -82.253373 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -13.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.606 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -216.656173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.656173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.656173 (E_RNA) where: Base-Base interactions energy: -147.189 where: short stacking energy: -62.923 Base-Backbone interact. energy: -0.394 local terms energy: -70.842543 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -5.941 tors. eta vs tors. theta energy: -14.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -225.626633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.626633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.626633 (E_RNA) where: Base-Base interactions energy: -149.540 where: short stacking energy: -72.815 Base-Backbone interact. energy: -0.847 local terms energy: -77.716639 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -12.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.477 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -93.721554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.721554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.721554 (E_RNA) where: Base-Base interactions energy: -32.364 where: short stacking energy: -22.661 Base-Backbone interact. energy: -0.276 local terms energy: -61.081731 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -0.110 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: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -321.095289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.095289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.095289 (E_RNA) where: Base-Base interactions energy: -220.772 where: short stacking energy: -95.524 Base-Backbone interact. energy: -1.242 local terms energy: -99.081539 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -27.956 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: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -271.253626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.253626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.253626 (E_RNA) where: Base-Base interactions energy: -181.193 where: short stacking energy: -90.141 Base-Backbone interact. energy: -0.077 local terms energy: -89.983542 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -25.992 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: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -256.944304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.944304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.944304 (E_RNA) where: Base-Base interactions energy: -172.888 where: short stacking energy: -72.068 Base-Backbone interact. energy: -0.590 local terms energy: -83.466357 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -18.288 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: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -264.672422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.672422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.672422 (E_RNA) where: Base-Base interactions energy: -183.650 where: short stacking energy: -83.209 Base-Backbone interact. energy: -0.121 local terms energy: -82.022089 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -12.421 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -20.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -271.285300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.285300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.285300 (E_RNA) where: Base-Base interactions energy: -179.264 where: short stacking energy: -79.699 Base-Backbone interact. energy: -0.050 local terms energy: -91.971948 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -15.369 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -23.277 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: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -261.777414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.777414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.777414 (E_RNA) where: Base-Base interactions energy: -179.446 where: short stacking energy: -69.835 Base-Backbone interact. energy: -0.019 local terms energy: -82.312546 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -14.195 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: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -228.825448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.825448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.825448 (E_RNA) where: Base-Base interactions energy: -155.680 where: short stacking energy: -72.039 Base-Backbone interact. energy: -1.407 local terms energy: -73.699323 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -16.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.961 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -234.403040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.403040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.403040 (E_RNA) where: Base-Base interactions energy: -150.272 where: short stacking energy: -67.605 Base-Backbone interact. energy: -0.212 local terms energy: -85.202912 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -15.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -228.202705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.202705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.202705 (E_RNA) where: Base-Base interactions energy: -154.284 where: short stacking energy: -66.229 Base-Backbone interact. energy: -0.595 local terms energy: -74.272233 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -12.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -99.239872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.239872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.239872 (E_RNA) where: Base-Base interactions energy: -42.988 where: short stacking energy: -29.437 Base-Backbone interact. energy: 0.179 local terms energy: -56.431157 where: bonds (distance) C4'-P energy: -12.406 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -6.277 tors. eta vs tors. theta energy: -0.644 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: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -320.286111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.286111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.286111 (E_RNA) where: Base-Base interactions energy: -218.397 where: short stacking energy: -85.598 Base-Backbone interact. energy: -1.073 local terms energy: -100.816442 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -26.499 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: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -264.563610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.563610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.563610 (E_RNA) where: Base-Base interactions energy: -169.932 where: short stacking energy: -82.484 Base-Backbone interact. energy: -0.098 local terms energy: -94.533740 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -21.136 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: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -253.425788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.425788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.425788 (E_RNA) where: Base-Base interactions energy: -183.424 where: short stacking energy: -84.915 Base-Backbone interact. energy: 0.332 local terms energy: -73.625958 where: bonds (distance) C4'-P energy: -7.085 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -16.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.292 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -276.317104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.317104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.317104 (E_RNA) where: Base-Base interactions energy: -184.689 where: short stacking energy: -91.840 Base-Backbone interact. energy: -0.001 local terms energy: -91.906893 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -23.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -288.442632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.442632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.442632 (E_RNA) where: Base-Base interactions energy: -194.491 where: short stacking energy: -80.465 Base-Backbone interact. energy: -0.254 local terms energy: -93.920800 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -21.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -249.139399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.139399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.139399 (E_RNA) where: Base-Base interactions energy: -167.158 where: short stacking energy: -71.452 Base-Backbone interact. energy: -0.943 local terms energy: -81.038184 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -12.275 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -18.778 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: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -234.787157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.787157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.787157 (E_RNA) where: Base-Base interactions energy: -158.690 where: short stacking energy: -69.543 Base-Backbone interact. energy: -0.149 local terms energy: -76.439484 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -10.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -244.711130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.711130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.711130 (E_RNA) where: Base-Base interactions energy: -162.995 where: short stacking energy: -70.944 Base-Backbone interact. energy: -0.214 local terms energy: -83.570158 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -14.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.067 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -216.667733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.667733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.667733 (E_RNA) where: Base-Base interactions energy: -139.500 where: short stacking energy: -65.547 Base-Backbone interact. energy: -0.022 local terms energy: -77.855311 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -11.500 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -18.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -95.580082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.580082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.580082 (E_RNA) where: Base-Base interactions energy: -46.224 where: short stacking energy: -19.051 Base-Backbone interact. energy: -1.372 local terms energy: -49.128285 where: bonds (distance) C4'-P energy: -13.355 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -10.113 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: 0.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -313.811533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.811533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.811533 (E_RNA) where: Base-Base interactions energy: -213.589 where: short stacking energy: -86.262 Base-Backbone interact. energy: -1.153 local terms energy: -99.464128 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -23.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -266.184972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.184972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.184972 (E_RNA) where: Base-Base interactions energy: -175.129 where: short stacking energy: -78.299 Base-Backbone interact. energy: -0.247 local terms energy: -90.894489 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -19.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -253.793679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.793679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.793679 (E_RNA) where: Base-Base interactions energy: -171.332 where: short stacking energy: -71.138 Base-Backbone interact. energy: -0.225 local terms energy: -82.236903 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -13.159 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: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -282.983003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.983003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.983003 (E_RNA) where: Base-Base interactions energy: -201.309 where: short stacking energy: -67.986 Base-Backbone interact. energy: -0.751 local terms energy: -80.922548 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -15.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -244.147238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.147238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.147238 (E_RNA) where: Base-Base interactions energy: -160.766 where: short stacking energy: -82.917 Base-Backbone interact. energy: -0.287 local terms energy: -83.122881 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -18.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -239.931045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.931045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.931045 (E_RNA) where: Base-Base interactions energy: -160.350 where: short stacking energy: -70.321 Base-Backbone interact. energy: -0.187 local terms energy: -80.863296 where: bonds (distance) C4'-P energy: -11.015 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -19.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -232.162967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.162967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.162967 (E_RNA) where: Base-Base interactions energy: -151.411 where: short stacking energy: -68.510 Base-Backbone interact. energy: 0.199 local terms energy: -80.950959 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -12.843 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: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -220.709196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.709196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.709196 (E_RNA) where: Base-Base interactions energy: -143.846 where: short stacking energy: -59.591 Base-Backbone interact. energy: -0.323 local terms energy: -78.706776 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -12.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.166 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -222.627527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.627527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.627527 (E_RNA) where: Base-Base interactions energy: -146.347 where: short stacking energy: -62.126 Base-Backbone interact. energy: -0.043 local terms energy: -76.377805 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -11.885 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -11.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -87.578608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.578608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.578608 (E_RNA) where: Base-Base interactions energy: -26.068 where: short stacking energy: -20.805 Base-Backbone interact. energy: -0.177 local terms energy: -63.043832 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -3.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.711 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -337.783931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.783931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.783931 (E_RNA) where: Base-Base interactions energy: -232.720 where: short stacking energy: -94.575 Base-Backbone interact. energy: -0.883 local terms energy: -104.180700 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -28.104 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: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -284.928122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.928122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.928122 (E_RNA) where: Base-Base interactions energy: -188.440 where: short stacking energy: -95.057 Base-Backbone interact. energy: -0.259 local terms energy: -96.472003 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -22.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -283.948008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.948008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.948008 (E_RNA) where: Base-Base interactions energy: -192.783 where: short stacking energy: -80.801 Base-Backbone interact. energy: -0.795 local terms energy: -90.369785 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -13.760 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -19.101 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: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -256.535537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.535537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.535537 (E_RNA) where: Base-Base interactions energy: -167.320 where: short stacking energy: -79.328 Base-Backbone interact. energy: -0.004 local terms energy: -91.466609 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -21.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.255 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -239.299836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.299836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.299836 (E_RNA) where: Base-Base interactions energy: -156.678 where: short stacking energy: -71.479 Base-Backbone interact. energy: -0.771 local terms energy: -88.855771 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -18.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -245.480052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.480052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.480052 (E_RNA) where: Base-Base interactions energy: -168.666 where: short stacking energy: -76.342 Base-Backbone interact. energy: 2.193 local terms energy: -79.006684 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -11.242 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: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -228.798849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.798849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.798849 (E_RNA) where: Base-Base interactions energy: -156.572 where: short stacking energy: -63.965 Base-Backbone interact. energy: -0.423 local terms energy: -72.389432 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -14.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -221.281126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.281126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.281126 (E_RNA) where: Base-Base interactions energy: -145.796 where: short stacking energy: -57.130 Base-Backbone interact. energy: 0.819 local terms energy: -76.351074 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -13.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -222.330120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.330120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.330120 (E_RNA) where: Base-Base interactions energy: -147.315 where: short stacking energy: -68.828 Base-Backbone interact. energy: -0.172 local terms energy: -74.843850 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -15.005 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: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -91.548648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.548648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.548648 (E_RNA) where: Base-Base interactions energy: -42.997 where: short stacking energy: -22.608 Base-Backbone interact. energy: 0.141 local terms energy: -48.692972 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -10.855 flat angles C4'-P-C4' energy: -8.795 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -2.200 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: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -332.847257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.847257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.847257 (E_RNA) where: Base-Base interactions energy: -243.272 where: short stacking energy: -93.416 Base-Backbone interact. energy: -0.984 local terms energy: -89.876879 where: bonds (distance) C4'-P energy: -12.158 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -27.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -300.167051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.167051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.167051 (E_RNA) where: Base-Base interactions energy: -205.317 where: short stacking energy: -88.852 Base-Backbone interact. energy: -0.016 local terms energy: -94.834187 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -22.291 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: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -295.213332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.213332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.213332 (E_RNA) where: Base-Base interactions energy: -197.453 where: short stacking energy: -84.097 Base-Backbone interact. energy: -0.329 local terms energy: -97.430461 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -24.328 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: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -262.087045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.087045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.087045 (E_RNA) where: Base-Base interactions energy: -175.938 where: short stacking energy: -78.691 Base-Backbone interact. energy: -0.314 local terms energy: -85.834864 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -22.247 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: 97 Temperature: 1.100000 Total energy: -254.131389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.131389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.131389 (E_RNA) where: Base-Base interactions energy: -164.824 where: short stacking energy: -74.361 Base-Backbone interact. energy: -0.085 local terms energy: -89.222615 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -20.004 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: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -248.606169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.606169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.606169 (E_RNA) where: Base-Base interactions energy: -159.711 where: short stacking energy: -73.701 Base-Backbone interact. energy: 0.120 local terms energy: -89.015458 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -17.026 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: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -241.168091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.168091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.168091 (E_RNA) where: Base-Base interactions energy: -161.280 where: short stacking energy: -71.923 Base-Backbone interact. energy: 0.579 local terms energy: -81.001414 where: bonds (distance) C4'-P energy: -11.461 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -16.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -233.418526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.418526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.418526 (E_RNA) where: Base-Base interactions energy: -154.550 where: short stacking energy: -67.841 Base-Backbone interact. energy: -0.215 local terms energy: -80.029456 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -10.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -206.841724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.841724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.841724 (E_RNA) where: Base-Base interactions energy: -135.267 where: short stacking energy: -56.419 Base-Backbone interact. energy: -0.671 local terms energy: -71.319616 where: bonds (distance) C4'-P energy: -11.171 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -13.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -79.085457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.085457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.085457 (E_RNA) where: Base-Base interactions energy: -24.395 where: short stacking energy: -20.206 Base-Backbone interact. energy: 1.436 local terms energy: -56.252941 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: 7.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -306.453336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.453336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.453336 (E_RNA) where: Base-Base interactions energy: -210.749 where: short stacking energy: -93.419 Base-Backbone interact. energy: -0.140 local terms energy: -95.564142 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -14.351 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -23.767 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: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -316.257339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.257339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.257339 (E_RNA) where: Base-Base interactions energy: -220.994 where: short stacking energy: -90.570 Base-Backbone interact. energy: -0.855 local terms energy: -94.780865 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -25.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -270.020472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.020472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.020472 (E_RNA) where: Base-Base interactions energy: -176.334 where: short stacking energy: -87.823 Base-Backbone interact. energy: -0.322 local terms energy: -93.364230 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -21.537 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: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -259.775650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.775650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.775650 (E_RNA) where: Base-Base interactions energy: -175.195 where: short stacking energy: -75.547 Base-Backbone interact. energy: -3.493 local terms energy: -81.222660 where: bonds (distance) C4'-P energy: -9.839 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -19.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -250.310091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.310091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.310091 (E_RNA) where: Base-Base interactions energy: -167.409 where: short stacking energy: -68.691 Base-Backbone interact. energy: 0.012 local terms energy: -82.913673 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -13.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -244.019522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.019522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.019522 (E_RNA) where: Base-Base interactions energy: -159.931 where: short stacking energy: -68.102 Base-Backbone interact. energy: -0.250 local terms energy: -85.438060 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -15.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -239.652966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.652966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.652966 (E_RNA) where: Base-Base interactions energy: -159.900 where: short stacking energy: -74.667 Base-Backbone interact. energy: -0.031 local terms energy: -79.721187 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -11.686 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -19.344 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: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -220.265225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.265225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.265225 (E_RNA) where: Base-Base interactions energy: -147.716 where: short stacking energy: -65.059 Base-Backbone interact. energy: -0.096 local terms energy: -72.453990 where: bonds (distance) C4'-P energy: -9.668 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -11.149 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -14.978 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: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -216.695558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.695558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.695558 (E_RNA) where: Base-Base interactions energy: -131.042 where: short stacking energy: -55.684 Base-Backbone interact. energy: 0.130 local terms energy: -86.403741 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -14.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -89.718187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.718187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.718187 (E_RNA) where: Base-Base interactions energy: -36.349 where: short stacking energy: -25.786 Base-Backbone interact. energy: -0.664 local terms energy: -54.348056 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -4.666 tors. eta vs tors. theta energy: -1.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -318.403213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.403213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.403213 (E_RNA) where: Base-Base interactions energy: -226.427 where: short stacking energy: -91.313 Base-Backbone interact. energy: -0.731 local terms energy: -91.245178 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -21.194 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: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -325.130607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.130607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.130607 (E_RNA) where: Base-Base interactions energy: -223.656 where: short stacking energy: -89.917 Base-Backbone interact. energy: -0.709 local terms energy: -101.173422 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -25.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -262.748830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.748830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.748830 (E_RNA) where: Base-Base interactions energy: -175.830 where: short stacking energy: -82.544 Base-Backbone interact. energy: -0.098 local terms energy: -87.141429 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -18.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -254.226548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.226548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.226548 (E_RNA) where: Base-Base interactions energy: -171.417 where: short stacking energy: -78.826 Base-Backbone interact. energy: -0.022 local terms energy: -82.788275 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -10.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -258.247462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.247462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.247462 (E_RNA) where: Base-Base interactions energy: -173.510 where: short stacking energy: -70.330 Base-Backbone interact. energy: -0.215 local terms energy: -84.522015 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: -20.492 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: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -243.271290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.271290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.271290 (E_RNA) where: Base-Base interactions energy: -161.537 where: short stacking energy: -74.219 Base-Backbone interact. energy: 0.411 local terms energy: -82.144535 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -13.652 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -17.649 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: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -236.021077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.021077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.021077 (E_RNA) where: Base-Base interactions energy: -154.637 where: short stacking energy: -67.180 Base-Backbone interact. energy: -0.033 local terms energy: -81.351470 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -16.952 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: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -198.988127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.988127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.988127 (E_RNA) where: Base-Base interactions energy: -132.432 where: short stacking energy: -49.525 Base-Backbone interact. energy: 0.560 local terms energy: -67.116159 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -8.677 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -7.632 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: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -211.253914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.253914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.253914 (E_RNA) where: Base-Base interactions energy: -138.798 where: short stacking energy: -65.926 Base-Backbone interact. energy: -0.009 local terms energy: -72.447701 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -13.264 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: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -88.635875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.635875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.635875 (E_RNA) where: Base-Base interactions energy: -29.434 where: short stacking energy: -23.234 Base-Backbone interact. energy: -0.290 local terms energy: -60.983341 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: 2.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.072 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -330.837589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.837589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.837589 (E_RNA) where: Base-Base interactions energy: -230.210 where: short stacking energy: -78.768 Base-Backbone interact. energy: -0.570 local terms energy: -102.416692 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.360 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -311.741137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.741137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.741137 (E_RNA) where: Base-Base interactions energy: -212.638 where: short stacking energy: -88.613 Base-Backbone interact. energy: -0.517 local terms energy: -98.585883 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -25.139 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: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -271.496262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.496262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.496262 (E_RNA) where: Base-Base interactions energy: -180.455 where: short stacking energy: -79.557 Base-Backbone interact. energy: 0.109 local terms energy: -91.150166 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -18.660 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: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -261.064782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.064782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.064782 (E_RNA) where: Base-Base interactions energy: -179.824 where: short stacking energy: -79.534 Base-Backbone interact. energy: -0.242 local terms energy: -80.998624 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -21.089 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: 100 Temperature: 1.100000 Total energy: -256.091924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.091924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.091924 (E_RNA) where: Base-Base interactions energy: -164.395 where: short stacking energy: -77.647 Base-Backbone interact. energy: -0.158 local terms energy: -91.539695 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -20.806 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: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -264.810778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.810778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.810778 (E_RNA) where: Base-Base interactions energy: -169.993 where: short stacking energy: -86.392 Base-Backbone interact. energy: -0.410 local terms energy: -94.408491 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -25.969 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: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -235.139177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.139177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.139177 (E_RNA) where: Base-Base interactions energy: -161.441 where: short stacking energy: -58.293 Base-Backbone interact. energy: -0.099 local terms energy: -73.599114 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -13.001 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: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -230.108505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.108505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.108505 (E_RNA) where: Base-Base interactions energy: -151.787 where: short stacking energy: -63.184 Base-Backbone interact. energy: -0.240 local terms energy: -78.086538 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -16.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -208.765298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.765298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.765298 (E_RNA) where: Base-Base interactions energy: -142.914 where: short stacking energy: -57.411 Base-Backbone interact. energy: -0.167 local terms energy: -65.683924 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -10.696 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: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -84.490878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.490878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.490878 (E_RNA) where: Base-Base interactions energy: -28.278 where: short stacking energy: -24.546 Base-Backbone interact. energy: -0.215 local terms energy: -56.269697 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: 2.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -342.247873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.247873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.247873 (E_RNA) where: Base-Base interactions energy: -240.428 where: short stacking energy: -86.102 Base-Backbone interact. energy: 0.480 local terms energy: -102.404507 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -23.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -277.230601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.230601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.230601 (E_RNA) where: Base-Base interactions energy: -182.473 where: short stacking energy: -87.881 Base-Backbone interact. energy: -0.290 local terms energy: -94.468105 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -23.260 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: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -287.520558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.520558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.520558 (E_RNA) where: Base-Base interactions energy: -195.806 where: short stacking energy: -82.321 Base-Backbone interact. energy: -0.017 local terms energy: -91.698051 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -18.900 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: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -263.160632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.160632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.160632 (E_RNA) where: Base-Base interactions energy: -172.213 where: short stacking energy: -78.903 Base-Backbone interact. energy: -0.097 local terms energy: -90.851297 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -18.867 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: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -268.373422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.373422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.373422 (E_RNA) where: Base-Base interactions energy: -178.298 where: short stacking energy: -75.717 Base-Backbone interact. energy: -0.114 local terms energy: -89.960597 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -19.979 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: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -247.156497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.156497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.156497 (E_RNA) where: Base-Base interactions energy: -152.973 where: short stacking energy: -74.390 Base-Backbone interact. energy: -0.107 local terms energy: -94.482538 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -21.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -202.573091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.573091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.573091 (E_RNA) where: Base-Base interactions energy: -128.147 where: short stacking energy: -65.434 Base-Backbone interact. energy: -0.168 local terms energy: -74.258476 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -11.502 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: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -225.388535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.388535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.388535 (E_RNA) where: Base-Base interactions energy: -155.166 where: short stacking energy: -69.673 Base-Backbone interact. energy: -0.271 local terms energy: -73.663147 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -9.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.712 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -150.075348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.075348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.075348 (E_RNA) where: Base-Base interactions energy: -87.728 where: short stacking energy: -39.727 Base-Backbone interact. energy: -0.291 local terms energy: -62.940931 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -8.844 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -9.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -92.208177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.208177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.208177 (E_RNA) where: Base-Base interactions energy: -32.028 where: short stacking energy: -22.579 Base-Backbone interact. energy: -0.057 local terms energy: -62.110638 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -12.473 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: 0.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.988 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -321.243882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.243882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.243882 (E_RNA) where: Base-Base interactions energy: -225.575 where: short stacking energy: -72.885 Base-Backbone interact. energy: 0.095 local terms energy: -95.763883 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -21.836 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: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -272.978274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.978274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.978274 (E_RNA) where: Base-Base interactions energy: -182.514 where: short stacking energy: -81.981 Base-Backbone interact. energy: -0.229 local terms energy: -90.235878 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -21.552 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: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -272.551450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.551450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.551450 (E_RNA) where: Base-Base interactions energy: -188.793 where: short stacking energy: -66.205 Base-Backbone interact. energy: 1.007 local terms energy: -84.765118 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -13.985 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: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -253.250863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.250863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.250863 (E_RNA) where: Base-Base interactions energy: -162.948 where: short stacking energy: -78.130 Base-Backbone interact. energy: -0.018 local terms energy: -90.284274 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -20.182 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: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -262.707225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.707225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.707225 (E_RNA) where: Base-Base interactions energy: -176.157 where: short stacking energy: -72.783 Base-Backbone interact. energy: -0.159 local terms energy: -87.206985 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -20.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -239.704799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.704799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.704799 (E_RNA) where: Base-Base interactions energy: -157.121 where: short stacking energy: -68.413 Base-Backbone interact. energy: -0.590 local terms energy: -81.993832 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -15.972 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: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -238.665364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.665364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.665364 (E_RNA) where: Base-Base interactions energy: -154.501 where: short stacking energy: -70.684 Base-Backbone interact. energy: -1.124 local terms energy: -83.040514 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -13.379 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: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -207.461050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.461050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.461050 (E_RNA) where: Base-Base interactions energy: -126.785 where: short stacking energy: -64.229 Base-Backbone interact. energy: -0.179 local terms energy: -80.698272 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -16.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -202.913390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.913390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.913390 (E_RNA) where: Base-Base interactions energy: -139.765 where: short stacking energy: -60.444 Base-Backbone interact. energy: -0.299 local terms energy: -65.529627 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -13.770 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -10.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.680 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -85.731378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.731378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.731378 (E_RNA) where: Base-Base interactions energy: -32.816 where: short stacking energy: -23.690 Base-Backbone interact. energy: -0.946 local terms energy: -51.969059 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -7.205 tors. eta vs tors. theta energy: 4.429 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: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -326.170665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.170665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.170665 (E_RNA) where: Base-Base interactions energy: -220.050 where: short stacking energy: -89.712 Base-Backbone interact. energy: -0.567 local terms energy: -105.709192 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -26.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -285.947244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.947244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.947244 (E_RNA) where: Base-Base interactions energy: -196.158 where: short stacking energy: -75.423 Base-Backbone interact. energy: -0.035 local terms energy: -89.754257 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -16.813 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: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -278.012984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.012984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.012984 (E_RNA) where: Base-Base interactions energy: -185.402 where: short stacking energy: -79.025 Base-Backbone interact. energy: -0.099 local terms energy: -93.812282 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -19.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -273.931180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.931180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.931180 (E_RNA) where: Base-Base interactions energy: -185.222 where: short stacking energy: -74.715 Base-Backbone interact. energy: 1.048 local terms energy: -89.756959 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -10.135 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: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -249.318253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.318253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.318253 (E_RNA) where: Base-Base interactions energy: -166.695 where: short stacking energy: -79.154 Base-Backbone interact. energy: -0.252 local terms energy: -82.371251 where: bonds (distance) C4'-P energy: -10.302 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -18.991 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: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -231.848720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.848720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.848720 (E_RNA) where: Base-Base interactions energy: -151.110 where: short stacking energy: -62.002 Base-Backbone interact. energy: 0.810 local terms energy: -81.548780 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -20.091 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: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -211.662275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.662275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.662275 (E_RNA) where: Base-Base interactions energy: -137.923 where: short stacking energy: -61.681 Base-Backbone interact. energy: -0.293 local terms energy: -74.334978 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -10.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -226.712905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.712905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.712905 (E_RNA) where: Base-Base interactions energy: -145.720 where: short stacking energy: -70.081 Base-Backbone interact. energy: -0.230 local terms energy: -80.828213 where: bonds (distance) C4'-P energy: -11.837 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -14.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -184.854732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.854732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.854732 (E_RNA) where: Base-Base interactions energy: -124.888 where: short stacking energy: -43.931 Base-Backbone interact. energy: -0.099 local terms energy: -59.956937 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -4.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -91.052337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.052337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.052337 (E_RNA) where: Base-Base interactions energy: -35.538 where: short stacking energy: -35.538 Base-Backbone interact. energy: -0.183 local terms energy: -55.400894 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -13.265 flat angles P-C4'-P energy: -6.885 tors. eta vs tors. theta energy: -1.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -329.768113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.768113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.768113 (E_RNA) where: Base-Base interactions energy: -222.666 where: short stacking energy: -89.794 Base-Backbone interact. energy: -0.447 local terms energy: -106.655770 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -27.533 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: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -290.770227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.770227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.770227 (E_RNA) where: Base-Base interactions energy: -198.115 where: short stacking energy: -84.911 Base-Backbone interact. energy: -0.083 local terms energy: -92.572075 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -20.398 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: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -292.875358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.875358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.875358 (E_RNA) where: Base-Base interactions energy: -203.782 where: short stacking energy: -84.896 Base-Backbone interact. energy: -1.246 local terms energy: -87.847205 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -18.143 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: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -265.662513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.662513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.662513 (E_RNA) where: Base-Base interactions energy: -173.563 where: short stacking energy: -83.669 Base-Backbone interact. energy: -0.126 local terms energy: -91.985284 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -19.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -252.185508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.185508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.185508 (E_RNA) where: Base-Base interactions energy: -172.724 where: short stacking energy: -76.688 Base-Backbone interact. energy: -0.917 local terms energy: -80.329952 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -10.961 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: 1.785 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -247.765616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.765616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.765616 (E_RNA) where: Base-Base interactions energy: -167.577 where: short stacking energy: -73.416 Base-Backbone interact. energy: -0.292 local terms energy: -79.896594 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -17.643 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: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -227.502869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.502869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.502869 (E_RNA) where: Base-Base interactions energy: -160.748 where: short stacking energy: -68.319 Base-Backbone interact. energy: -0.088 local terms energy: -70.185527 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -11.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.519 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -213.258340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.258340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.258340 (E_RNA) where: Base-Base interactions energy: -140.990 where: short stacking energy: -60.982 Base-Backbone interact. energy: 0.107 local terms energy: -76.525923 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -9.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.151 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -199.964214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.964214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.964214 (E_RNA) where: Base-Base interactions energy: -124.632 where: short stacking energy: -52.514 Base-Backbone interact. energy: -0.199 local terms energy: -75.133600 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -10.069 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: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -81.008372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.008372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.008372 (E_RNA) where: Base-Base interactions energy: -22.968 where: short stacking energy: -19.785 Base-Backbone interact. energy: -0.217 local terms energy: -57.823978 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: 5.792 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: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -330.301961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.301961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.301961 (E_RNA) where: Base-Base interactions energy: -231.584 where: short stacking energy: -91.924 Base-Backbone interact. energy: -0.521 local terms energy: -99.984049 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -25.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.787 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -286.117001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.117001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.117001 (E_RNA) where: Base-Base interactions energy: -185.587 where: short stacking energy: -86.242 Base-Backbone interact. energy: -0.289 local terms energy: -102.354380 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -24.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -289.173270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.173270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.173270 (E_RNA) where: Base-Base interactions energy: -204.465 where: short stacking energy: -83.056 Base-Backbone interact. energy: -0.014 local terms energy: -84.694453 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -19.821 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: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -277.596964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.596964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.596964 (E_RNA) where: Base-Base interactions energy: -184.059 where: short stacking energy: -88.116 Base-Backbone interact. energy: -0.980 local terms energy: -93.664234 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -18.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -274.706628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.706628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.706628 (E_RNA) where: Base-Base interactions energy: -193.935 where: short stacking energy: -82.441 Base-Backbone interact. energy: -0.049 local terms energy: -80.722283 where: bonds (distance) C4'-P energy: -9.723 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -17.656 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: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -262.110055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.110055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.110055 (E_RNA) where: Base-Base interactions energy: -179.265 where: short stacking energy: -79.139 Base-Backbone interact. energy: -0.383 local terms energy: -82.461648 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -21.347 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: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -240.097730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.097730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.097730 (E_RNA) where: Base-Base interactions energy: -154.772 where: short stacking energy: -70.008 Base-Backbone interact. energy: 0.789 local terms energy: -86.114735 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -18.255 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: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -193.969424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.969424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.969424 (E_RNA) where: Base-Base interactions energy: -130.229 where: short stacking energy: -63.973 Base-Backbone interact. energy: -0.828 local terms energy: -62.912415 where: bonds (distance) C4'-P energy: -9.487 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -10.029 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: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -205.929936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.929936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.929936 (E_RNA) where: Base-Base interactions energy: -133.489 where: short stacking energy: -55.542 Base-Backbone interact. energy: -0.020 local terms energy: -72.469307 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -4.376 tors. eta vs tors. theta energy: -12.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -94.407728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.407728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.407728 (E_RNA) where: Base-Base interactions energy: -24.615 where: short stacking energy: -20.062 Base-Backbone interact. energy: -0.853 local terms energy: -68.939779 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -3.709 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: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -340.296106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.296106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.296106 (E_RNA) where: Base-Base interactions energy: -238.043 where: short stacking energy: -97.305 Base-Backbone interact. energy: -0.896 local terms energy: -101.357087 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -14.239 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: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -312.578807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.578807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.578807 (E_RNA) where: Base-Base interactions energy: -211.606 where: short stacking energy: -93.435 Base-Backbone interact. energy: -0.014 local terms energy: -100.958892 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -25.491 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: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -268.620569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.620569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.620569 (E_RNA) where: Base-Base interactions energy: -176.671 where: short stacking energy: -77.277 Base-Backbone interact. energy: -0.097 local terms energy: -91.852789 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -18.468 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: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -265.441711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.441711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.441711 (E_RNA) where: Base-Base interactions energy: -176.638 where: short stacking energy: -68.387 Base-Backbone interact. energy: -0.001 local terms energy: -89.162566 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -16.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -263.230713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.230713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.230713 (E_RNA) where: Base-Base interactions energy: -176.724 where: short stacking energy: -81.015 Base-Backbone interact. energy: -0.445 local terms energy: -86.061430 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -20.849 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: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -244.724051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.724051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.724051 (E_RNA) where: Base-Base interactions energy: -161.103 where: short stacking energy: -69.916 Base-Backbone interact. energy: 0.344 local terms energy: -83.965705 where: bonds (distance) C4'-P energy: -12.068 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -14.818 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: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -230.380998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.380998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.380998 (E_RNA) where: Base-Base interactions energy: -151.439 where: short stacking energy: -66.133 Base-Backbone interact. energy: -0.370 local terms energy: -78.572350 where: bonds (distance) C4'-P energy: -9.833 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -11.308 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: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -217.859204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.859204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.859204 (E_RNA) where: Base-Base interactions energy: -139.611 where: short stacking energy: -61.648 Base-Backbone interact. energy: -0.151 local terms energy: -78.803512 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -11.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -90.600473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.600473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.600473 (E_RNA) where: Base-Base interactions energy: -45.187 where: short stacking energy: -19.222 Base-Backbone interact. energy: 1.094 local terms energy: -46.508122 where: bonds (distance) C4'-P energy: -10.699 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -8.898 flat angles P-C4'-P energy: -5.462 tors. eta vs tors. theta energy: -0.484 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: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -186.624460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.624460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.624460 (E_RNA) where: Base-Base interactions energy: -118.979 where: short stacking energy: -51.245 Base-Backbone interact. energy: -0.198 local terms energy: -67.448014 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -3.444 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: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -339.193005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.193005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.193005 (E_RNA) where: Base-Base interactions energy: -236.875 where: short stacking energy: -91.549 Base-Backbone interact. energy: -1.431 local terms energy: -100.886642 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -29.004 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: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -300.403543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.403543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.403543 (E_RNA) where: Base-Base interactions energy: -204.764 where: short stacking energy: -90.008 Base-Backbone interact. energy: -0.308 local terms energy: -95.738959 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -21.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -259.564364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.564364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.564364 (E_RNA) where: Base-Base interactions energy: -178.960 where: short stacking energy: -79.902 Base-Backbone interact. energy: -0.519 local terms energy: -81.677062 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -17.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -254.441125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.441125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.441125 (E_RNA) where: Base-Base interactions energy: -168.715 where: short stacking energy: -81.254 Base-Backbone interact. energy: -0.012 local terms energy: -85.714747 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -20.401 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: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -257.072856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.072856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.072856 (E_RNA) where: Base-Base interactions energy: -173.560 where: short stacking energy: -64.701 Base-Backbone interact. energy: -0.355 local terms energy: -83.157430 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -16.038 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: 107 Temperature: 1.150000 Total energy: -248.363625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.363625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.363625 (E_RNA) where: Base-Base interactions energy: -163.909 where: short stacking energy: -75.957 Base-Backbone interact. energy: -0.104 local terms energy: -86.388925 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -17.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -247.366512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.366512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.366512 (E_RNA) where: Base-Base interactions energy: -165.193 where: short stacking energy: -73.031 Base-Backbone interact. energy: -1.343 local terms energy: -80.830662 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -18.051 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: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -251.813798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.813798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.813798 (E_RNA) where: Base-Base interactions energy: -163.808 where: short stacking energy: -70.835 Base-Backbone interact. energy: -0.103 local terms energy: -88.121395 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -19.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -93.237311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.237311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.237311 (E_RNA) where: Base-Base interactions energy: -36.488 where: short stacking energy: -30.184 Base-Backbone interact. energy: -0.293 local terms energy: -57.009161 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -10.667 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -5.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -198.385990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.385990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.385990 (E_RNA) where: Base-Base interactions energy: -121.970 where: short stacking energy: -42.891 Base-Backbone interact. energy: -0.076 local terms energy: -76.339064 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -12.252 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: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -332.179564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.179564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.179564 (E_RNA) where: Base-Base interactions energy: -237.306 where: short stacking energy: -97.372 Base-Backbone interact. energy: -0.881 local terms energy: -94.202973 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -28.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -292.548306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.548306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.548306 (E_RNA) where: Base-Base interactions energy: -199.650 where: short stacking energy: -88.581 Base-Backbone interact. energy: -0.551 local terms energy: -92.347552 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -23.948 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: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -272.013790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.013790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.013790 (E_RNA) where: Base-Base interactions energy: -182.232 where: short stacking energy: -86.906 Base-Backbone interact. energy: -0.003 local terms energy: -89.778740 where: bonds (distance) C4'-P energy: -12.133 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -21.189 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: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -246.761421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.761421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.761421 (E_RNA) where: Base-Base interactions energy: -157.758 where: short stacking energy: -71.861 Base-Backbone interact. energy: 0.180 local terms energy: -89.186964 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -14.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -263.569954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.569954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.569954 (E_RNA) where: Base-Base interactions energy: -175.392 where: short stacking energy: -78.215 Base-Backbone interact. energy: -0.108 local terms energy: -88.070428 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -19.430 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: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -237.497958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.497958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.497958 (E_RNA) where: Base-Base interactions energy: -159.646 where: short stacking energy: -61.690 Base-Backbone interact. energy: -0.313 local terms energy: -77.539091 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -14.325 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: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -229.730358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.730358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.730358 (E_RNA) where: Base-Base interactions energy: -155.630 where: short stacking energy: -61.833 Base-Backbone interact. energy: -0.686 local terms energy: -76.286050 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -10.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.871 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -224.020952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.020952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.020952 (E_RNA) where: Base-Base interactions energy: -148.891 where: short stacking energy: -61.490 Base-Backbone interact. energy: -0.151 local terms energy: -74.979252 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -13.891 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: 9, replica: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -222.938348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.938348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.938348 (E_RNA) where: Base-Base interactions energy: -143.762 where: short stacking energy: -59.108 Base-Backbone interact. energy: -0.164 local terms energy: -79.012137 where: bonds (distance) C4'-P energy: -10.083 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -18.812 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: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -88.522542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.522542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.522542 (E_RNA) where: Base-Base interactions energy: -32.182 where: short stacking energy: -21.824 Base-Backbone interact. energy: 0.141 local terms energy: -56.481315 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -0.069 tors. eta vs tors. theta energy: 4.182 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: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -340.732277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.732277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.732277 (E_RNA) where: Base-Base interactions energy: -241.154 where: short stacking energy: -99.751 Base-Backbone interact. energy: -0.724 local terms energy: -98.854188 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -25.014 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: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -289.281916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.281916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.281916 (E_RNA) where: Base-Base interactions energy: -192.997 where: short stacking energy: -86.812 Base-Backbone interact. energy: -0.158 local terms energy: -96.126384 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -24.754 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: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -262.189348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.189348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.189348 (E_RNA) where: Base-Base interactions energy: -173.930 where: short stacking energy: -80.468 Base-Backbone interact. energy: -0.095 local terms energy: -88.164741 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -20.190 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: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -277.598983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.598983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.598983 (E_RNA) where: Base-Base interactions energy: -187.608 where: short stacking energy: -85.191 Base-Backbone interact. energy: 0.212 local terms energy: -90.202618 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -20.022 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: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -275.351712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.351712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.351712 (E_RNA) where: Base-Base interactions energy: -179.717 where: short stacking energy: -96.485 Base-Backbone interact. energy: -0.415 local terms energy: -95.220103 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -28.418 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: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -244.348320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.348320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.348320 (E_RNA) where: Base-Base interactions energy: -161.282 where: short stacking energy: -71.190 Base-Backbone interact. energy: -0.190 local terms energy: -82.876491 where: bonds (distance) C4'-P energy: -8.899 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -19.100 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: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -225.605500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.605500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.605500 (E_RNA) where: Base-Base interactions energy: -151.123 where: short stacking energy: -62.875 Base-Backbone interact. energy: -0.077 local terms energy: -76.634009 where: bonds (distance) C4'-P energy: -10.607 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -15.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.229 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -226.347396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.347396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.347396 (E_RNA) where: Base-Base interactions energy: -150.404 where: short stacking energy: -61.037 Base-Backbone interact. energy: 0.996 local terms energy: -77.059235 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -9.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -224.030172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.030172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.030172 (E_RNA) where: Base-Base interactions energy: -146.306 where: short stacking energy: -71.714 Base-Backbone interact. energy: 0.328 local terms energy: -78.052032 where: bonds (distance) C4'-P energy: -8.015 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -19.502 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: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -90.049590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.049590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.049590 (E_RNA) where: Base-Base interactions energy: -35.862 where: short stacking energy: -24.109 Base-Backbone interact. energy: -0.724 local terms energy: -53.463135 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: 4.134 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: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -344.787612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.787612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.787612 (E_RNA) where: Base-Base interactions energy: -239.377 where: short stacking energy: -96.586 Base-Backbone interact. energy: -0.577 local terms energy: -105.150240 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -26.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -296.256076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.256076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.256076 (E_RNA) where: Base-Base interactions energy: -198.440 where: short stacking energy: -87.992 Base-Backbone interact. energy: -0.088 local terms energy: -97.727817 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -22.957 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: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -267.417372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.417372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.417372 (E_RNA) where: Base-Base interactions energy: -174.592 where: short stacking energy: -80.927 Base-Backbone interact. energy: -0.303 local terms energy: -92.819656 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -18.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -260.965585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.965585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.965585 (E_RNA) where: Base-Base interactions energy: -175.270 where: short stacking energy: -82.308 Base-Backbone interact. energy: -0.058 local terms energy: -85.636665 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -23.733 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: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -241.479353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.479353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.479353 (E_RNA) where: Base-Base interactions energy: -168.758 where: short stacking energy: -79.069 Base-Backbone interact. energy: -0.113 local terms energy: -72.608441 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -11.981 flat angles P-C4'-P energy: -14.077 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: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -251.154741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.154741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.154741 (E_RNA) where: Base-Base interactions energy: -176.689 where: short stacking energy: -79.922 Base-Backbone interact. energy: -0.013 local terms energy: -75.336096 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -11.596 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -17.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -226.102127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.102127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.102127 (E_RNA) where: Base-Base interactions energy: -158.333 where: short stacking energy: -67.795 Base-Backbone interact. energy: -0.316 local terms energy: -67.812981 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -13.770 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -10.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -225.703393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.703393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.703393 (E_RNA) where: Base-Base interactions energy: -145.038 where: short stacking energy: -65.933 Base-Backbone interact. energy: -0.238 local terms energy: -82.229974 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -6.942 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: 1.803 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -214.562784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.562784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.562784 (E_RNA) where: Base-Base interactions energy: -142.081 where: short stacking energy: -63.150 Base-Backbone interact. energy: -0.072 local terms energy: -72.468372 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -12.705 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -14.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -85.760372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.760372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.760372 (E_RNA) where: Base-Base interactions energy: -33.898 where: short stacking energy: -21.807 Base-Backbone interact. energy: 0.402 local terms energy: -52.726682 where: bonds (distance) C4'-P energy: -12.315 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -13.212 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -0.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -344.362911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.362911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.362911 (E_RNA) where: Base-Base interactions energy: -240.213 where: short stacking energy: -94.750 Base-Backbone interact. energy: -0.559 local terms energy: -103.591420 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -27.817 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: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -282.173376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.173376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.173376 (E_RNA) where: Base-Base interactions energy: -188.967 where: short stacking energy: -82.218 Base-Backbone interact. energy: -0.001 local terms energy: -93.205797 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -22.597 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: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -278.760873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.760873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.760873 (E_RNA) where: Base-Base interactions energy: -195.333 where: short stacking energy: -80.277 Base-Backbone interact. energy: -0.038 local terms energy: -85.609074 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -20.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.219 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -263.210607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.210607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.210607 (E_RNA) where: Base-Base interactions energy: -174.054 where: short stacking energy: -79.440 Base-Backbone interact. energy: -0.151 local terms energy: -89.005004 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -14.664 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -21.646 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: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -261.702072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.702072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.702072 (E_RNA) where: Base-Base interactions energy: -173.851 where: short stacking energy: -86.088 Base-Backbone interact. energy: -0.008 local terms energy: -87.842922 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -24.301 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: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -241.726314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.726314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.726314 (E_RNA) where: Base-Base interactions energy: -162.505 where: short stacking energy: -71.872 Base-Backbone interact. energy: -0.655 local terms energy: -79.728442 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -19.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -242.172965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.172965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.172965 (E_RNA) where: Base-Base interactions energy: -160.439 where: short stacking energy: -71.289 Base-Backbone interact. energy: -0.077 local terms energy: -81.657224 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -12.101 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -17.488 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: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -229.318567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.318567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.318567 (E_RNA) where: Base-Base interactions energy: -160.588 where: short stacking energy: -68.192 Base-Backbone interact. energy: -0.051 local terms energy: -68.679029 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -15.145 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: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -219.408451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.408451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.408451 (E_RNA) where: Base-Base interactions energy: -160.676 where: short stacking energy: -62.354 Base-Backbone interact. energy: -0.419 local terms energy: -60.870803 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -12.259 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -7.464 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: 2.558 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -91.627323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.627323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.627323 (E_RNA) where: Base-Base interactions energy: -39.417 where: short stacking energy: -19.768 Base-Backbone interact. energy: -0.550 local terms energy: -51.659907 where: bonds (distance) C4'-P energy: -10.590 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -3.767 tors. eta vs tors. theta energy: 1.399 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: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -342.272570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.272570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.272570 (E_RNA) where: Base-Base interactions energy: -236.423 where: short stacking energy: -93.682 Base-Backbone interact. energy: -0.676 local terms energy: -105.173100 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -29.176 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: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -293.045111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.045111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.045111 (E_RNA) where: Base-Base interactions energy: -191.041 where: short stacking energy: -92.119 Base-Backbone interact. energy: -0.327 local terms energy: -101.677054 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -25.385 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: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -280.157341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.157341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.157341 (E_RNA) where: Base-Base interactions energy: -189.540 where: short stacking energy: -85.125 Base-Backbone interact. energy: -0.090 local terms energy: -90.526799 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -23.765 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: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -247.076042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.076042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.076042 (E_RNA) where: Base-Base interactions energy: -170.749 where: short stacking energy: -71.974 Base-Backbone interact. energy: -1.449 local terms energy: -74.877804 where: bonds (distance) C4'-P energy: -11.786 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -11.899 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: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -264.904946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.904946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.904946 (E_RNA) where: Base-Base interactions energy: -179.194 where: short stacking energy: -79.817 Base-Backbone interact. energy: -0.090 local terms energy: -86.805039 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -20.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -253.080946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.080946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.080946 (E_RNA) where: Base-Base interactions energy: -161.779 where: short stacking energy: -75.679 Base-Backbone interact. energy: -0.950 local terms energy: -90.521273 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -21.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -212.807832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.807832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.807832 (E_RNA) where: Base-Base interactions energy: -134.647 where: short stacking energy: -53.356 Base-Backbone interact. energy: -0.640 local terms energy: -77.521450 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -7.348 tors. eta vs tors. theta energy: -14.209 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: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -235.398339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.398339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.398339 (E_RNA) where: Base-Base interactions energy: -162.114 where: short stacking energy: -68.443 Base-Backbone interact. energy: -1.303 local terms energy: -73.511081 where: bonds (distance) C4'-P energy: -8.779 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -14.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -221.491799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.491799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.491799 (E_RNA) where: Base-Base interactions energy: -148.379 where: short stacking energy: -55.794 Base-Backbone interact. energy: -1.090 local terms energy: -72.350196 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -8.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -94.255225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.255225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.255225 (E_RNA) where: Base-Base interactions energy: -29.539 where: short stacking energy: -29.539 Base-Backbone interact. energy: 1.154 local terms energy: -65.870506 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -8.421 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: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -343.081554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.081554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.081554 (E_RNA) where: Base-Base interactions energy: -238.714 where: short stacking energy: -95.092 Base-Backbone interact. energy: -0.711 local terms energy: -103.656835 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -15.756 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: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -282.079751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.079751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.079751 (E_RNA) where: Base-Base interactions energy: -195.932 where: short stacking energy: -87.809 Base-Backbone interact. energy: -0.094 local terms energy: -86.885968 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -18.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -265.174453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.174453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.174453 (E_RNA) where: Base-Base interactions energy: -170.342 where: short stacking energy: -87.795 Base-Backbone interact. energy: -0.059 local terms energy: -96.308704 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -24.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.535 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -282.396207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.396207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.396207 (E_RNA) where: Base-Base interactions energy: -203.589 where: short stacking energy: -78.254 Base-Backbone interact. energy: -0.306 local terms energy: -80.232805 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -16.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -237.368150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.368150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.368150 (E_RNA) where: Base-Base interactions energy: -158.192 where: short stacking energy: -65.579 Base-Backbone interact. energy: -0.080 local terms energy: -79.096727 where: bonds (distance) C4'-P energy: -9.003 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -17.799 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: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -240.335596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.335596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.335596 (E_RNA) where: Base-Base interactions energy: -157.826 where: short stacking energy: -70.998 Base-Backbone interact. energy: -0.963 local terms energy: -81.546107 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -19.688 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: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -234.663312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.663312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.663312 (E_RNA) where: Base-Base interactions energy: -162.419 where: short stacking energy: -69.349 Base-Backbone interact. energy: -0.264 local terms energy: -75.794751 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -12.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.814 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -225.272228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.272228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.272228 (E_RNA) where: Base-Base interactions energy: -148.063 where: short stacking energy: -66.714 Base-Backbone interact. energy: -0.195 local terms energy: -79.877457 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -13.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.863 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -215.014670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.014670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.014670 (E_RNA) where: Base-Base interactions energy: -132.425 where: short stacking energy: -52.615 Base-Backbone interact. energy: -0.438 local terms energy: -82.877417 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -11.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -101.759329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.759329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.759329 (E_RNA) where: Base-Base interactions energy: -45.911 where: short stacking energy: -34.513 Base-Backbone interact. energy: -0.607 local terms energy: -55.240683 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -11.196 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: -4.335 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: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -337.001664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.001664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.001664 (E_RNA) where: Base-Base interactions energy: -234.005 where: short stacking energy: -91.746 Base-Backbone interact. energy: -0.517 local terms energy: -102.479602 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -28.023 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: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -282.385209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.385209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.385209 (E_RNA) where: Base-Base interactions energy: -197.661 where: short stacking energy: -73.945 Base-Backbone interact. energy: -0.223 local terms energy: -84.632591 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -19.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -272.099174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.099174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.099174 (E_RNA) where: Base-Base interactions energy: -184.029 where: short stacking energy: -91.880 Base-Backbone interact. energy: -0.021 local terms energy: -88.977091 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -23.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -284.261528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.261528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.261528 (E_RNA) where: Base-Base interactions energy: -185.938 where: short stacking energy: -83.673 Base-Backbone interact. energy: -1.566 local terms energy: -96.757042 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -23.733 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: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -252.503557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.503557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.503557 (E_RNA) where: Base-Base interactions energy: -174.997 where: short stacking energy: -69.729 Base-Backbone interact. energy: -0.455 local terms energy: -77.051538 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -13.064 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -11.979 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: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -227.024875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.024875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.024875 (E_RNA) where: Base-Base interactions energy: -154.545 where: short stacking energy: -61.923 Base-Backbone interact. energy: -0.826 local terms energy: -71.653233 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -13.950 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -9.635 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: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -240.343555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.343555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.343555 (E_RNA) where: Base-Base interactions energy: -164.669 where: short stacking energy: -71.866 Base-Backbone interact. energy: -0.080 local terms energy: -75.615788 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -14.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -231.288044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.288044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.288044 (E_RNA) where: Base-Base interactions energy: -149.553 where: short stacking energy: -68.504 Base-Backbone interact. energy: -0.157 local terms energy: -83.049265 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -12.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -216.824814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.824814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.824814 (E_RNA) where: Base-Base interactions energy: -148.351 where: short stacking energy: -65.129 Base-Backbone interact. energy: -0.035 local terms energy: -69.177226 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -6.947 tors. eta vs tors. theta energy: -11.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -94.484477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.484477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.484477 (E_RNA) where: Base-Base interactions energy: -41.507 where: short stacking energy: -26.518 Base-Backbone interact. energy: -0.627 local terms energy: -52.350643 where: bonds (distance) C4'-P energy: -11.368 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -10.839 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: 1.582 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: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -336.795494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.795494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.795494 (E_RNA) where: Base-Base interactions energy: -235.572 where: short stacking energy: -90.734 Base-Backbone interact. energy: -0.759 local terms energy: -100.701421 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -24.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -292.551289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.551289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.551289 (E_RNA) where: Base-Base interactions energy: -202.052 where: short stacking energy: -81.494 Base-Backbone interact. energy: -0.081 local terms energy: -90.674101 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -20.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -265.598841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.598841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.598841 (E_RNA) where: Base-Base interactions energy: -180.847 where: short stacking energy: -69.662 Base-Backbone interact. energy: -0.916 local terms energy: -83.835422 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -14.601 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: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -287.264326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.264326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.264326 (E_RNA) where: Base-Base interactions energy: -191.016 where: short stacking energy: -84.359 Base-Backbone interact. energy: -0.415 local terms energy: -95.833520 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -23.982 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: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -251.102054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.102054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.102054 (E_RNA) where: Base-Base interactions energy: -169.748 where: short stacking energy: -65.816 Base-Backbone interact. energy: 0.967 local terms energy: -82.479358 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -15.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -241.308506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.308506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.308506 (E_RNA) where: Base-Base interactions energy: -165.155 where: short stacking energy: -71.691 Base-Backbone interact. energy: -0.952 local terms energy: -75.857569 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -13.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -239.308668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.308668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.308668 (E_RNA) where: Base-Base interactions energy: -159.339 where: short stacking energy: -69.081 Base-Backbone interact. energy: -0.096 local terms energy: -80.556657 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -13.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -221.685034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.685034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.685034 (E_RNA) where: Base-Base interactions energy: -144.654 where: short stacking energy: -62.259 Base-Backbone interact. energy: 0.636 local terms energy: -77.667094 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -11.348 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: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -219.300555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.300555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.300555 (E_RNA) where: Base-Base interactions energy: -137.714 where: short stacking energy: -56.206 Base-Backbone interact. energy: -0.271 local terms energy: -82.409988 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -12.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -91.049156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.049156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.049156 (E_RNA) where: Base-Base interactions energy: -29.680 where: short stacking energy: -19.981 Base-Backbone interact. energy: -0.221 local terms energy: -61.147897 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -8.279 flat angles P-C4'-P energy: -10.776 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: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -341.360106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.360106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.360106 (E_RNA) where: Base-Base interactions energy: -240.141 where: short stacking energy: -92.574 Base-Backbone interact. energy: -1.139 local terms energy: -100.079386 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -25.821 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: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -278.994811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.994811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.994811 (E_RNA) where: Base-Base interactions energy: -188.084 where: short stacking energy: -77.392 Base-Backbone interact. energy: -0.368 local terms energy: -91.846793 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -18.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -279.408553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.408553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.408553 (E_RNA) where: Base-Base interactions energy: -185.984 where: short stacking energy: -81.020 Base-Backbone interact. energy: -0.233 local terms energy: -93.191777 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -23.288 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: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -262.639417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.639417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.639417 (E_RNA) where: Base-Base interactions energy: -173.631 where: short stacking energy: -88.009 Base-Backbone interact. energy: -0.201 local terms energy: -88.808006 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -20.696 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: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -252.844352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.844352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.844352 (E_RNA) where: Base-Base interactions energy: -164.976 where: short stacking energy: -75.752 Base-Backbone interact. energy: -0.674 local terms energy: -88.390893 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -18.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -243.541684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.541684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.541684 (E_RNA) where: Base-Base interactions energy: -159.488 where: short stacking energy: -81.115 Base-Backbone interact. energy: -0.060 local terms energy: -87.533028 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -22.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.540 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -231.285497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.285497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.285497 (E_RNA) where: Base-Base interactions energy: -157.620 where: short stacking energy: -71.682 Base-Backbone interact. energy: -0.401 local terms energy: -73.264517 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -13.093 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: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -220.601041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.601041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.601041 (E_RNA) where: Base-Base interactions energy: -140.422 where: short stacking energy: -61.267 Base-Backbone interact. energy: -0.239 local terms energy: -81.085033 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -14.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -207.844555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.844555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.844555 (E_RNA) where: Base-Base interactions energy: -135.118 where: short stacking energy: -55.020 Base-Backbone interact. energy: 0.349 local terms energy: -73.075674 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -13.671 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: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -148.383109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.383109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.383109 (E_RNA) where: Base-Base interactions energy: -87.386 where: short stacking energy: -33.684 Base-Backbone interact. energy: -0.314 local terms energy: -60.844429 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -10.608 flat angles C4'-P-C4' energy: -12.825 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -7.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -335.763999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.763999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.763999 (E_RNA) where: Base-Base interactions energy: -239.005 where: short stacking energy: -96.861 Base-Backbone interact. energy: -1.030 local terms energy: -95.729205 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -16.655 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: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -294.591358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.591358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.591358 (E_RNA) where: Base-Base interactions energy: -201.981 where: short stacking energy: -82.912 Base-Backbone interact. energy: -0.321 local terms energy: -92.289481 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -18.993 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: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -271.447438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.447438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.447438 (E_RNA) where: Base-Base interactions energy: -178.215 where: short stacking energy: -80.808 Base-Backbone interact. energy: -0.003 local terms energy: -93.368655 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -21.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -254.324758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.324758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.324758 (E_RNA) where: Base-Base interactions energy: -171.421 where: short stacking energy: -77.410 Base-Backbone interact. energy: -0.146 local terms energy: -84.507507 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -12.387 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: 1.750 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -271.300180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.300180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.300180 (E_RNA) where: Base-Base interactions energy: -198.990 where: short stacking energy: -78.613 Base-Backbone interact. energy: -1.004 local terms energy: -72.552668 where: bonds (distance) C4'-P energy: -11.135 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -17.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -237.930562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.930562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.930562 (E_RNA) where: Base-Base interactions energy: -168.488 where: short stacking energy: -71.174 Base-Backbone interact. energy: -0.404 local terms energy: -69.418247 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -8.264 tors. eta vs tors. theta energy: -15.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -231.966457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.966457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.966457 (E_RNA) where: Base-Base interactions energy: -153.795 where: short stacking energy: -64.771 Base-Backbone interact. energy: -0.323 local terms energy: -77.847704 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -13.196 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: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -201.231655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.231655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.231655 (E_RNA) where: Base-Base interactions energy: -127.881 where: short stacking energy: -51.854 Base-Backbone interact. energy: -0.495 local terms energy: -72.855398 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -7.603 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: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -209.249926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.249926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.249926 (E_RNA) where: Base-Base interactions energy: -135.537 where: short stacking energy: -61.702 Base-Backbone interact. energy: -0.057 local terms energy: -74.938765 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -9.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -102.989766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.989766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.989766 (E_RNA) where: Base-Base interactions energy: -44.204 where: short stacking energy: -26.746 Base-Backbone interact. energy: -0.511 local terms energy: -58.651946 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -12.420 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: 0.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -334.671807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.671807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.671807 (E_RNA) where: Base-Base interactions energy: -237.122 where: short stacking energy: -90.673 Base-Backbone interact. energy: -1.211 local terms energy: -96.338490 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -25.822 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: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -295.394224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.394224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.394224 (E_RNA) where: Base-Base interactions energy: -207.715 where: short stacking energy: -74.712 Base-Backbone interact. energy: 0.416 local terms energy: -88.095023 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -15.186 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: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -269.232402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.232402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.232402 (E_RNA) where: Base-Base interactions energy: -178.820 where: short stacking energy: -84.842 Base-Backbone interact. energy: -0.029 local terms energy: -90.383897 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -17.029 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: 4, replica: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -264.662957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.662957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.662957 (E_RNA) where: Base-Base interactions energy: -178.589 where: short stacking energy: -77.535 Base-Backbone interact. energy: -0.063 local terms energy: -86.011230 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -20.246 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: 118 Temperature: 1.100000 Total energy: -243.027292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.027292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.027292 (E_RNA) where: Base-Base interactions energy: -154.193 where: short stacking energy: -78.483 Base-Backbone interact. energy: -0.236 local terms energy: -88.599640 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -18.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -242.317537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.317537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.317537 (E_RNA) where: Base-Base interactions energy: -164.596 where: short stacking energy: -66.988 Base-Backbone interact. energy: -0.633 local terms energy: -77.410381 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -12.962 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: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -238.741992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.741992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.741992 (E_RNA) where: Base-Base interactions energy: -157.455 where: short stacking energy: -67.530 Base-Backbone interact. energy: -0.021 local terms energy: -81.612216 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -15.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -235.187147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.187147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.187147 (E_RNA) where: Base-Base interactions energy: -159.337 where: short stacking energy: -59.765 Base-Backbone interact. energy: -0.029 local terms energy: -76.047713 where: bonds (distance) C4'-P energy: -11.626 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -13.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -176.760210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.760210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.760210 (E_RNA) where: Base-Base interactions energy: -113.884 where: short stacking energy: -44.813 Base-Backbone interact. energy: -0.380 local terms energy: -62.495437 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -13.350 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: -10.272 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: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -94.959129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.959129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.959129 (E_RNA) where: Base-Base interactions energy: -35.050 where: short stacking energy: -22.842 Base-Backbone interact. energy: -0.403 local terms energy: -62.291359 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -3.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.785 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -336.946438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.946438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.946438 (E_RNA) where: Base-Base interactions energy: -237.437 where: short stacking energy: -93.460 Base-Backbone interact. energy: -0.878 local terms energy: -98.630929 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -27.737 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: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -282.712608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.712608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.712608 (E_RNA) where: Base-Base interactions energy: -184.117 where: short stacking energy: -93.954 Base-Backbone interact. energy: -0.016 local terms energy: -98.579241 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -28.995 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: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -292.952845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.952845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.952845 (E_RNA) where: Base-Base interactions energy: -200.175 where: short stacking energy: -86.297 Base-Backbone interact. energy: -0.587 local terms energy: -92.191048 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -19.695 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: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -271.280055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.280055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.280055 (E_RNA) where: Base-Base interactions energy: -185.471 where: short stacking energy: -82.572 Base-Backbone interact. energy: -0.137 local terms energy: -85.671158 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -22.269 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: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -263.284931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.284931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.284931 (E_RNA) where: Base-Base interactions energy: -180.180 where: short stacking energy: -69.274 Base-Backbone interact. energy: -0.452 local terms energy: -83.502698 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -18.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -241.659786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.659786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.659786 (E_RNA) where: Base-Base interactions energy: -157.698 where: short stacking energy: -68.632 Base-Backbone interact. energy: -0.091 local terms energy: -83.870017 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -17.102 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: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -235.320822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.320822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.320822 (E_RNA) where: Base-Base interactions energy: -150.623 where: short stacking energy: -62.369 Base-Backbone interact. energy: -0.770 local terms energy: -83.927906 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -16.085 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: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -226.774431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.774431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.774431 (E_RNA) where: Base-Base interactions energy: -146.814 where: short stacking energy: -70.306 Base-Backbone interact. energy: -0.090 local terms energy: -79.870183 where: bonds (distance) C4'-P energy: -10.970 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -21.366 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: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -195.796314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.796314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.796314 (E_RNA) where: Base-Base interactions energy: -142.114 where: short stacking energy: -57.630 Base-Backbone interact. energy: -0.244 local terms energy: -54.607712 where: bonds (distance) C4'-P energy: -5.910 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -6.696 tors. eta vs tors. theta energy: -8.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -95.185797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.185797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.185797 (E_RNA) where: Base-Base interactions energy: -39.350 where: short stacking energy: -36.893 Base-Backbone interact. energy: 1.220 local terms energy: -57.056181 where: bonds (distance) C4'-P energy: -8.146 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -11.685 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -6.715 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: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -340.985283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.985283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.985283 (E_RNA) where: Base-Base interactions energy: -239.934 where: short stacking energy: -98.775 Base-Backbone interact. energy: 0.000 local terms energy: -101.051466 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -26.779 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: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -287.126530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.126530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.126530 (E_RNA) where: Base-Base interactions energy: -197.206 where: short stacking energy: -86.540 Base-Backbone interact. energy: -0.097 local terms energy: -89.953007 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -20.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -267.925167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.925167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.925167 (E_RNA) where: Base-Base interactions energy: -174.465 where: short stacking energy: -85.124 Base-Backbone interact. energy: -0.898 local terms energy: -93.607124 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -22.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -280.386529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.386529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.386529 (E_RNA) where: Base-Base interactions energy: -193.782 where: short stacking energy: -86.046 Base-Backbone interact. energy: -0.109 local terms energy: -86.495399 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -20.269 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: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -265.388154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.388154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.388154 (E_RNA) where: Base-Base interactions energy: -175.253 where: short stacking energy: -83.754 Base-Backbone interact. energy: -0.833 local terms energy: -89.301460 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -23.964 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: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -245.146514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.146514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.146514 (E_RNA) where: Base-Base interactions energy: -160.566 where: short stacking energy: -71.503 Base-Backbone interact. energy: 0.208 local terms energy: -85.313667 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -18.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -232.775017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.775017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.775017 (E_RNA) where: Base-Base interactions energy: -148.183 where: short stacking energy: -62.742 Base-Backbone interact. energy: -0.336 local terms energy: -84.255950 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -15.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -236.131176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.131176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.131176 (E_RNA) where: Base-Base interactions energy: -168.172 where: short stacking energy: -78.080 Base-Backbone interact. energy: 0.343 local terms energy: -71.176010 where: bonds (distance) C4'-P energy: -10.829 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -17.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.873 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -225.633956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.633956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.633956 (E_RNA) where: Base-Base interactions energy: -155.023 where: short stacking energy: -58.683 Base-Backbone interact. energy: -0.139 local terms energy: -74.165021 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -13.488 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -14.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.693 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -93.845535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.845535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.845535 (E_RNA) where: Base-Base interactions energy: -37.426 where: short stacking energy: -23.084 Base-Backbone interact. energy: -0.005 local terms energy: -56.414190 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: 2.225 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: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -342.731734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.731734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.731734 (E_RNA) where: Base-Base interactions energy: -239.302 where: short stacking energy: -92.380 Base-Backbone interact. energy: -0.986 local terms energy: -102.550771 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -26.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -285.400408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.400408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.400408 (E_RNA) where: Base-Base interactions energy: -197.690 where: short stacking energy: -89.036 Base-Backbone interact. energy: -0.013 local terms energy: -87.697436 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -21.014 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: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -271.504678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.504678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.504678 (E_RNA) where: Base-Base interactions energy: -177.779 where: short stacking energy: -83.213 Base-Backbone interact. energy: -0.685 local terms energy: -93.040463 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -21.064 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: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -271.433289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.433289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.433289 (E_RNA) where: Base-Base interactions energy: -174.733 where: short stacking energy: -84.880 Base-Backbone interact. energy: -0.434 local terms energy: -97.137673 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -26.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -251.319268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.319268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.319268 (E_RNA) where: Base-Base interactions energy: -162.288 where: short stacking energy: -68.831 Base-Backbone interact. energy: -1.247 local terms energy: -87.784969 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -16.215 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: 121 Temperature: 1.150000 Total energy: -241.215493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.215493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.215493 (E_RNA) where: Base-Base interactions energy: -159.684 where: short stacking energy: -68.718 Base-Backbone interact. energy: -0.917 local terms energy: -80.614482 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -12.166 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: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -230.094275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.094275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.094275 (E_RNA) where: Base-Base interactions energy: -155.852 where: short stacking energy: -68.083 Base-Backbone interact. energy: -0.514 local terms energy: -73.727909 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -14.963 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: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -231.582326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.582326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.582326 (E_RNA) where: Base-Base interactions energy: -156.676 where: short stacking energy: -65.423 Base-Backbone interact. energy: -0.056 local terms energy: -75.151055 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -11.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -233.865888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.865888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.865888 (E_RNA) where: Base-Base interactions energy: -170.819 where: short stacking energy: -67.769 Base-Backbone interact. energy: -0.266 local terms energy: -62.971976 where: bonds (distance) C4'-P energy: -7.773 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -5.769 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -15.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -94.027894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.027894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.027894 (E_RNA) where: Base-Base interactions energy: -38.152 where: short stacking energy: -21.958 Base-Backbone interact. energy: -0.555 local terms energy: -55.320224 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -12.474 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: 1.556 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: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -345.017768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.017768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.017768 (E_RNA) where: Base-Base interactions energy: -246.133 where: short stacking energy: -96.657 Base-Backbone interact. energy: -0.783 local terms energy: -98.588945 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -25.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -278.992454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.992454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.992454 (E_RNA) where: Base-Base interactions energy: -193.037 where: short stacking energy: -75.777 Base-Backbone interact. energy: -0.248 local terms energy: -85.706770 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -16.629 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: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -297.453974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.453974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.453974 (E_RNA) where: Base-Base interactions energy: -201.006 where: short stacking energy: -86.781 Base-Backbone interact. energy: -1.127 local terms energy: -95.321366 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -22.385 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: 122 Temperature: 1.050000 Total energy: -264.198143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.198143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.198143 (E_RNA) where: Base-Base interactions energy: -170.486 where: short stacking energy: -79.009 Base-Backbone interact. energy: -0.825 local terms energy: -92.886389 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -20.153 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: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -236.026222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.026222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.026222 (E_RNA) where: Base-Base interactions energy: -156.662 where: short stacking energy: -73.042 Base-Backbone interact. energy: -0.239 local terms energy: -79.792080 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -15.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -252.247014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.247014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.247014 (E_RNA) where: Base-Base interactions energy: -166.044 where: short stacking energy: -73.641 Base-Backbone interact. energy: -0.153 local terms energy: -86.050826 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -17.720 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: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -248.209002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.209002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.209002 (E_RNA) where: Base-Base interactions energy: -160.323 where: short stacking energy: -75.240 Base-Backbone interact. energy: -0.672 local terms energy: -87.214456 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -17.351 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: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -231.672542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.672542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.672542 (E_RNA) where: Base-Base interactions energy: -158.963 where: short stacking energy: -63.543 Base-Backbone interact. energy: -0.078 local terms energy: -73.054690 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -8.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -221.568242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.568242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.568242 (E_RNA) where: Base-Base interactions energy: -151.032 where: short stacking energy: -57.971 Base-Backbone interact. energy: -0.845 local terms energy: -69.690571 where: bonds (distance) C4'-P energy: -9.165 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -15.284 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: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -97.484047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.484047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.484047 (E_RNA) where: Base-Base interactions energy: -36.647 where: short stacking energy: -20.350 Base-Backbone interact. energy: -0.228 local terms energy: -60.957598 where: bonds (distance) C4'-P energy: -10.651 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -4.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -340.463245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.463245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.463245 (E_RNA) where: Base-Base interactions energy: -240.880 where: short stacking energy: -98.946 Base-Backbone interact. energy: 1.560 local terms energy: -101.420244 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -28.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -294.558879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.558879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.558879 (E_RNA) where: Base-Base interactions energy: -193.855 where: short stacking energy: -76.151 Base-Backbone interact. energy: -0.502 local terms energy: -100.201381 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -20.949 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: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -264.789384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.789384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.789384 (E_RNA) where: Base-Base interactions energy: -175.914 where: short stacking energy: -78.518 Base-Backbone interact. energy: -1.260 local terms energy: -87.614809 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -12.633 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: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -273.004829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.004829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.004829 (E_RNA) where: Base-Base interactions energy: -185.169 where: short stacking energy: -80.032 Base-Backbone interact. energy: -0.592 local terms energy: -87.243206 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -18.670 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: 123 Temperature: 1.100000 Total energy: -264.899082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.899082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.899082 (E_RNA) where: Base-Base interactions energy: -175.932 where: short stacking energy: -80.487 Base-Backbone interact. energy: -0.775 local terms energy: -88.191825 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -20.124 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: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -245.869423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.869423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.869423 (E_RNA) where: Base-Base interactions energy: -164.642 where: short stacking energy: -71.401 Base-Backbone interact. energy: 1.018 local terms energy: -83.630855 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -16.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -244.767019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.767019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.767019 (E_RNA) where: Base-Base interactions energy: -162.338 where: short stacking energy: -83.696 Base-Backbone interact. energy: -0.040 local terms energy: -83.302757 where: bonds (distance) C4'-P energy: -10.436 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -19.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -223.761886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.761886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.761886 (E_RNA) where: Base-Base interactions energy: -160.382 where: short stacking energy: -71.577 Base-Backbone interact. energy: -0.079 local terms energy: -63.300695 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -10.113 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -12.283 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: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -224.906605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.906605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.906605 (E_RNA) where: Base-Base interactions energy: -141.807 where: short stacking energy: -58.270 Base-Backbone interact. energy: -0.204 local terms energy: -82.894960 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -11.511 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: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -93.007112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.007112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.007112 (E_RNA) where: Base-Base interactions energy: -40.819 where: short stacking energy: -25.294 Base-Backbone interact. energy: -0.376 local terms energy: -54.663369 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -11.269 flat angles P-C4'-P energy: -5.180 tors. eta vs tors. theta energy: -0.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.851 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -298.942833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.942833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.942833 (E_RNA) where: Base-Base interactions energy: -201.334 where: short stacking energy: -83.022 Base-Backbone interact. energy: -0.970 local terms energy: -97.879020 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -21.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -336.468296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.468296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.468296 (E_RNA) where: Base-Base interactions energy: -232.935 where: short stacking energy: -91.493 Base-Backbone interact. energy: -1.172 local terms energy: -102.361300 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -29.368 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: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -273.133593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.133593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.133593 (E_RNA) where: Base-Base interactions energy: -178.249 where: short stacking energy: -87.940 Base-Backbone interact. energy: -0.424 local terms energy: -94.942180 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -22.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -250.554379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.554379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.554379 (E_RNA) where: Base-Base interactions energy: -170.813 where: short stacking energy: -65.799 Base-Backbone interact. energy: -0.522 local terms energy: -80.312222 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -15.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -255.972012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.972012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.972012 (E_RNA) where: Base-Base interactions energy: -169.460 where: short stacking energy: -70.287 Base-Backbone interact. energy: -0.478 local terms energy: -86.132705 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -21.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -266.888724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.888724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.888724 (E_RNA) where: Base-Base interactions energy: -179.736 where: short stacking energy: -75.119 Base-Backbone interact. energy: 0.182 local terms energy: -87.334591 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -10.444 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: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -239.468106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.468106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.468106 (E_RNA) where: Base-Base interactions energy: -154.049 where: short stacking energy: -61.909 Base-Backbone interact. energy: -0.862 local terms energy: -84.825747 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -17.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -217.097374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.097374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.097374 (E_RNA) where: Base-Base interactions energy: -148.238 where: short stacking energy: -55.987 Base-Backbone interact. energy: -0.553 local terms energy: -68.306278 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -7.769 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: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -230.914948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.914948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.914948 (E_RNA) where: Base-Base interactions energy: -163.018 where: short stacking energy: -67.949 Base-Backbone interact. energy: -1.406 local terms energy: -67.195433 where: bonds (distance) C4'-P energy: -11.595 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -8.171 tors. eta vs tors. theta energy: -13.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -104.015505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.015505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.015505 (E_RNA) where: Base-Base interactions energy: -38.408 where: short stacking energy: -37.901 Base-Backbone interact. energy: -0.393 local terms energy: -66.952624 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -3.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.738 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -307.972204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.972204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.972204 (E_RNA) where: Base-Base interactions energy: -211.294 where: short stacking energy: -82.789 Base-Backbone interact. energy: -0.427 local terms energy: -96.251397 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -25.480 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: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -328.173306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.173306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.173306 (E_RNA) where: Base-Base interactions energy: -223.926 where: short stacking energy: -92.411 Base-Backbone interact. energy: -0.962 local terms energy: -104.179586 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -26.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -270.187458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.187458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.187458 (E_RNA) where: Base-Base interactions energy: -180.915 where: short stacking energy: -84.535 Base-Backbone interact. energy: -0.313 local terms energy: -88.959461 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -21.712 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: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -274.057861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.057861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.057861 (E_RNA) where: Base-Base interactions energy: -189.217 where: short stacking energy: -77.090 Base-Backbone interact. energy: -0.194 local terms energy: -84.646617 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -15.038 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: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -251.443588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.443588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.443588 (E_RNA) where: Base-Base interactions energy: -168.890 where: short stacking energy: -77.922 Base-Backbone interact. energy: -0.576 local terms energy: -84.026106 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -20.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -238.491616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.491616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.491616 (E_RNA) where: Base-Base interactions energy: -151.892 where: short stacking energy: -69.175 Base-Backbone interact. energy: -0.172 local terms energy: -87.048398 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -17.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -222.386089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.386089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.386089 (E_RNA) where: Base-Base interactions energy: -142.649 where: short stacking energy: -55.711 Base-Backbone interact. energy: -0.731 local terms energy: -79.495265 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -11.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -219.523074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.523074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.523074 (E_RNA) where: Base-Base interactions energy: -154.579 where: short stacking energy: -67.366 Base-Backbone interact. energy: -0.191 local terms energy: -64.753545 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -10.309 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: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -227.982227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.982227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.982227 (E_RNA) where: Base-Base interactions energy: -154.181 where: short stacking energy: -72.473 Base-Backbone interact. energy: -0.330 local terms energy: -73.546442 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -15.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -96.538821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.538821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.538821 (E_RNA) where: Base-Base interactions energy: -41.726 where: short stacking energy: -25.727 Base-Backbone interact. energy: -0.343 local terms energy: -54.528655 where: bonds (distance) C4'-P energy: -10.355 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -12.881 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -2.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -336.679694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.679694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.679694 (E_RNA) where: Base-Base interactions energy: -233.032 where: short stacking energy: -97.189 Base-Backbone interact. energy: -1.224 local terms energy: -102.423501 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -26.773 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: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -298.572620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.572620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.572620 (E_RNA) where: Base-Base interactions energy: -198.924 where: short stacking energy: -82.259 Base-Backbone interact. energy: -1.111 local terms energy: -98.536842 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -26.313 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: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -281.563251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.563251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.563251 (E_RNA) where: Base-Base interactions energy: -188.078 where: short stacking energy: -75.480 Base-Backbone interact. energy: 0.551 local terms energy: -94.035732 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -23.100 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: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -263.383082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.383082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.383082 (E_RNA) where: Base-Base interactions energy: -178.238 where: short stacking energy: -83.229 Base-Backbone interact. energy: -0.003 local terms energy: -85.484338 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -25.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -241.921868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.921868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.921868 (E_RNA) where: Base-Base interactions energy: -167.650 where: short stacking energy: -75.364 Base-Backbone interact. energy: 0.766 local terms energy: -77.139155 where: bonds (distance) C4'-P energy: -10.058 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -17.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -240.587040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.587040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.587040 (E_RNA) where: Base-Base interactions energy: -162.647 where: short stacking energy: -70.634 Base-Backbone interact. energy: -0.006 local terms energy: -78.180203 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -13.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -227.430206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.430206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.430206 (E_RNA) where: Base-Base interactions energy: -151.600 where: short stacking energy: -65.764 Base-Backbone interact. energy: -0.176 local terms energy: -75.654429 where: bonds (distance) C4'-P energy: -9.872 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -21.859 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: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -213.148465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.148465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.148465 (E_RNA) where: Base-Base interactions energy: -140.597 where: short stacking energy: -59.045 Base-Backbone interact. energy: -0.141 local terms energy: -72.409740 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -6.879 tors. eta vs tors. theta energy: -12.203 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: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -220.991007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.991007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.991007 (E_RNA) where: Base-Base interactions energy: -148.138 where: short stacking energy: -69.590 Base-Backbone interact. energy: -0.838 local terms energy: -79.995258 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -15.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.981 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -91.693137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.693137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.693137 (E_RNA) where: Base-Base interactions energy: -37.163 where: short stacking energy: -23.913 Base-Backbone interact. energy: 1.042 local terms energy: -55.571562 where: bonds (distance) C4'-P energy: -10.931 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -12.274 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: 0.701 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: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -343.442969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.442969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.442969 (E_RNA) where: Base-Base interactions energy: -243.683 where: short stacking energy: -101.386 Base-Backbone interact. energy: 1.629 local terms energy: -101.389083 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -26.140 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: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -287.887484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.887484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.887484 (E_RNA) where: Base-Base interactions energy: -190.628 where: short stacking energy: -71.309 Base-Backbone interact. energy: -0.097 local terms energy: -97.243376 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -17.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -268.485437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.485437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.485437 (E_RNA) where: Base-Base interactions energy: -174.901 where: short stacking energy: -87.589 Base-Backbone interact. energy: -0.213 local terms energy: -93.370649 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -21.207 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: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -253.740656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.740656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.740656 (E_RNA) where: Base-Base interactions energy: -167.452 where: short stacking energy: -72.212 Base-Backbone interact. energy: -0.106 local terms energy: -86.453264 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -13.509 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -20.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -249.240799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.240799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.240799 (E_RNA) where: Base-Base interactions energy: -160.535 where: short stacking energy: -71.044 Base-Backbone interact. energy: 0.823 local terms energy: -89.528713 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -20.186 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: 127 Temperature: 1.150000 Total energy: -238.777583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.777583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.777583 (E_RNA) where: Base-Base interactions energy: -164.293 where: short stacking energy: -69.124 Base-Backbone interact. energy: 1.895 local terms energy: -78.412568 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -16.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.033 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -250.517909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.517909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.517909 (E_RNA) where: Base-Base interactions energy: -157.757 where: short stacking energy: -75.619 Base-Backbone interact. energy: -0.265 local terms energy: -92.495433 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -24.069 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: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -224.983495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.983495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.983495 (E_RNA) where: Base-Base interactions energy: -138.470 where: short stacking energy: -62.844 Base-Backbone interact. energy: -0.135 local terms energy: -86.378405 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -17.256 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: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -235.453806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.453806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.453806 (E_RNA) where: Base-Base interactions energy: -161.613 where: short stacking energy: -74.493 Base-Backbone interact. energy: -0.021 local terms energy: -73.819430 where: bonds (distance) C4'-P energy: -10.489 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -22.826 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: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -111.367034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.367034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.367034 (E_RNA) where: Base-Base interactions energy: -64.982 where: short stacking energy: -44.629 Base-Backbone interact. energy: 1.016 local terms energy: -47.400993 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -1.837 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: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -337.410523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.410523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.410523 (E_RNA) where: Base-Base interactions energy: -238.489 where: short stacking energy: -90.099 Base-Backbone interact. energy: -0.770 local terms energy: -98.335955 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -28.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -286.476658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.476658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.476658 (E_RNA) where: Base-Base interactions energy: -202.797 where: short stacking energy: -78.106 Base-Backbone interact. energy: -0.040 local terms energy: -85.001061 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -13.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -278.250045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.250045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.250045 (E_RNA) where: Base-Base interactions energy: -186.074 where: short stacking energy: -89.060 Base-Backbone interact. energy: -0.048 local terms energy: -92.127879 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -22.528 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: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -265.134997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.134997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.134997 (E_RNA) where: Base-Base interactions energy: -173.193 where: short stacking energy: -81.934 Base-Backbone interact. energy: -0.005 local terms energy: -92.321787 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -19.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -256.096940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.096940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.096940 (E_RNA) where: Base-Base interactions energy: -175.891 where: short stacking energy: -72.648 Base-Backbone interact. energy: -2.417 local terms energy: -77.900599 where: bonds (distance) C4'-P energy: -5.640 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -20.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -259.781043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.781043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.781043 (E_RNA) where: Base-Base interactions energy: -169.006 where: short stacking energy: -84.201 Base-Backbone interact. energy: -0.144 local terms energy: -90.631064 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -24.289 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: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -229.179142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.179142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.179142 (E_RNA) where: Base-Base interactions energy: -149.193 where: short stacking energy: -64.899 Base-Backbone interact. energy: -0.053 local terms energy: -79.932731 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -14.700 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: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -214.948712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.948712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.948712 (E_RNA) where: Base-Base interactions energy: -136.621 where: short stacking energy: -62.174 Base-Backbone interact. energy: -0.165 local terms energy: -78.371290 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -10.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -233.392744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.392744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.392744 (E_RNA) where: Base-Base interactions energy: -162.516 where: short stacking energy: -66.078 Base-Backbone interact. energy: -0.013 local terms energy: -71.133535 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -6.539 tors. eta vs tors. theta energy: -14.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -85.727252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.727252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.727252 (E_RNA) where: Base-Base interactions energy: -28.635 where: short stacking energy: -23.072 Base-Backbone interact. energy: -0.277 local terms energy: -56.815851 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -0.871 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: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -339.525061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.525061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.525061 (E_RNA) where: Base-Base interactions energy: -237.225 where: short stacking energy: -94.555 Base-Backbone interact. energy: -0.697 local terms energy: -102.026701 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -28.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -292.212309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.212309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.212309 (E_RNA) where: Base-Base interactions energy: -203.227 where: short stacking energy: -83.485 Base-Backbone interact. energy: -1.213 local terms energy: -87.772295 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -15.761 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: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -268.379680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.379680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.379680 (E_RNA) where: Base-Base interactions energy: -166.595 where: short stacking energy: -74.031 Base-Backbone interact. energy: -0.756 local terms energy: -101.027757 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -23.084 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: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -260.471654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.471654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.471654 (E_RNA) where: Base-Base interactions energy: -161.208 where: short stacking energy: -75.388 Base-Backbone interact. energy: -0.033 local terms energy: -99.522747 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -23.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -249.992449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.992449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.992449 (E_RNA) where: Base-Base interactions energy: -171.337 where: short stacking energy: -79.471 Base-Backbone interact. energy: 1.005 local terms energy: -79.660445 where: bonds (distance) C4'-P energy: -11.822 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -12.124 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: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -241.508341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.508341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.508341 (E_RNA) where: Base-Base interactions energy: -159.295 where: short stacking energy: -67.969 Base-Backbone interact. energy: -0.227 local terms energy: -81.986340 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -14.296 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: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -231.230442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.230442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.230442 (E_RNA) where: Base-Base interactions energy: -158.265 where: short stacking energy: -63.335 Base-Backbone interact. energy: 0.664 local terms energy: -73.629018 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -10.235 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: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -238.005842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.005842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.005842 (E_RNA) where: Base-Base interactions energy: -157.843 where: short stacking energy: -67.488 Base-Backbone interact. energy: -1.296 local terms energy: -79.026543 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -19.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -215.042071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.042071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.042071 (E_RNA) where: Base-Base interactions energy: -148.562 where: short stacking energy: -66.119 Base-Backbone interact. energy: 0.159 local terms energy: -68.618003 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -1.078 tors. eta vs tors. theta energy: -11.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.979 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -85.137463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.137463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.137463 (E_RNA) where: Base-Base interactions energy: -31.196 where: short stacking energy: -30.985 Base-Backbone interact. energy: 1.426 local terms energy: -55.951735 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -11.307 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -5.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -338.724299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.724299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.724299 (E_RNA) where: Base-Base interactions energy: -233.662 where: short stacking energy: -92.171 Base-Backbone interact. energy: -1.220 local terms energy: -103.842265 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -26.269 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: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -304.641754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.641754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.641754 (E_RNA) where: Base-Base interactions energy: -206.510 where: short stacking energy: -92.037 Base-Backbone interact. energy: -0.924 local terms energy: -97.429721 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -23.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -281.073069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.073069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.073069 (E_RNA) where: Base-Base interactions energy: -198.679 where: short stacking energy: -68.835 Base-Backbone interact. energy: -0.504 local terms energy: -81.889755 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -15.472 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: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -274.392098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.392098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.392098 (E_RNA) where: Base-Base interactions energy: -183.478 where: short stacking energy: -76.502 Base-Backbone interact. energy: -1.091 local terms energy: -89.882872 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -22.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -255.766973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.766973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.766973 (E_RNA) where: Base-Base interactions energy: -169.840 where: short stacking energy: -74.584 Base-Backbone interact. energy: -0.156 local terms energy: -85.771404 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -20.414 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: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -240.459997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.459997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.459997 (E_RNA) where: Base-Base interactions energy: -163.231 where: short stacking energy: -65.671 Base-Backbone interact. energy: -0.575 local terms energy: -76.653863 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -14.158 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: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -246.925119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.925119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.925119 (E_RNA) where: Base-Base interactions energy: -157.734 where: short stacking energy: -69.454 Base-Backbone interact. energy: -0.115 local terms energy: -89.466178 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -17.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -221.818836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.818836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.818836 (E_RNA) where: Base-Base interactions energy: -141.415 where: short stacking energy: -61.197 Base-Backbone interact. energy: 0.229 local terms energy: -84.400787 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -11.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.768 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -197.206765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.206765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.206765 (E_RNA) where: Base-Base interactions energy: -135.765 where: short stacking energy: -57.236 Base-Backbone interact. energy: -0.121 local terms energy: -61.332072 where: bonds (distance) C4'-P energy: -4.577 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -6.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -85.225582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.225582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.225582 (E_RNA) where: Base-Base interactions energy: -37.200 where: short stacking energy: -25.453 Base-Backbone interact. energy: 2.553 local terms energy: -53.803652 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: 0.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.225 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -340.412988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.412988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.412988 (E_RNA) where: Base-Base interactions energy: -238.911 where: short stacking energy: -93.790 Base-Backbone interact. energy: -0.784 local terms energy: -100.717714 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -25.814 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: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -274.678809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.678809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.678809 (E_RNA) where: Base-Base interactions energy: -190.819 where: short stacking energy: -76.579 Base-Backbone interact. energy: -0.057 local terms energy: -83.803000 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -15.610 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: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -279.761563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.761563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.761563 (E_RNA) where: Base-Base interactions energy: -198.613 where: short stacking energy: -78.434 Base-Backbone interact. energy: -0.924 local terms energy: -80.224545 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -16.542 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: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -248.933663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.933663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.933663 (E_RNA) where: Base-Base interactions energy: -171.050 where: short stacking energy: -66.275 Base-Backbone interact. energy: -0.094 local terms energy: -79.703074 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -15.392 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: 1.913 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -263.030549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.030549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.030549 (E_RNA) where: Base-Base interactions energy: -172.349 where: short stacking energy: -79.165 Base-Backbone interact. energy: -0.029 local terms energy: -90.652691 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -17.279 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: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -238.855666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.855666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.855666 (E_RNA) where: Base-Base interactions energy: -163.555 where: short stacking energy: -66.634 Base-Backbone interact. energy: -0.279 local terms energy: -75.805554 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -11.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -235.024814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.024814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.024814 (E_RNA) where: Base-Base interactions energy: -169.656 where: short stacking energy: -68.561 Base-Backbone interact. energy: 2.113 local terms energy: -67.481460 where: bonds (distance) C4'-P energy: -10.578 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -12.125 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: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -207.463107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.463107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.463107 (E_RNA) where: Base-Base interactions energy: -137.624 where: short stacking energy: -61.489 Base-Backbone interact. energy: 0.480 local terms energy: -71.761075 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -9.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -219.517214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.517214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.517214 (E_RNA) where: Base-Base interactions energy: -140.014 where: short stacking energy: -64.429 Base-Backbone interact. energy: -0.234 local terms energy: -79.431608 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -12.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -91.568371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.568371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.568371 (E_RNA) where: Base-Base interactions energy: -34.524 where: short stacking energy: -34.274 Base-Backbone interact. energy: 0.387 local terms energy: -57.538096 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -0.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -336.863652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.863652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.863652 (E_RNA) where: Base-Base interactions energy: -232.304 where: short stacking energy: -91.985 Base-Backbone interact. energy: -0.729 local terms energy: -103.830100 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -24.609 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: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -298.726430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.726430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.726430 (E_RNA) where: Base-Base interactions energy: -194.454 where: short stacking energy: -92.150 Base-Backbone interact. energy: -1.531 local terms energy: -106.293070 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -27.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.551 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -284.444838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.444838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.444838 (E_RNA) where: Base-Base interactions energy: -205.102 where: short stacking energy: -76.138 Base-Backbone interact. energy: -0.005 local terms energy: -80.772775 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -12.662 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -22.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -261.659458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.659458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.659458 (E_RNA) where: Base-Base interactions energy: -174.416 where: short stacking energy: -82.345 Base-Backbone interact. energy: -0.002 local terms energy: -90.819115 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -18.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.577 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -280.553941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.553941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.553941 (E_RNA) where: Base-Base interactions energy: -193.204 where: short stacking energy: -74.132 Base-Backbone interact. energy: -0.064 local terms energy: -87.285798 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -18.229 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: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -249.828414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.828414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.828414 (E_RNA) where: Base-Base interactions energy: -162.826 where: short stacking energy: -71.371 Base-Backbone interact. energy: -0.306 local terms energy: -87.359000 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -17.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -232.391082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.391082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.391082 (E_RNA) where: Base-Base interactions energy: -157.345 where: short stacking energy: -72.281 Base-Backbone interact. energy: 1.105 local terms energy: -76.500311 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -13.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -235.571175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.571175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.571175 (E_RNA) where: Base-Base interactions energy: -146.986 where: short stacking energy: -66.203 Base-Backbone interact. energy: -0.084 local terms energy: -88.501293 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -15.155 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: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -211.328871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.328871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.328871 (E_RNA) where: Base-Base interactions energy: -132.547 where: short stacking energy: -57.110 Base-Backbone interact. energy: -0.094 local terms energy: -78.688065 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -12.871 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: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -117.254237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.254237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.254237 (E_RNA) where: Base-Base interactions energy: -57.868 where: short stacking energy: -29.425 Base-Backbone interact. energy: -0.308 local terms energy: -59.078598 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: 0.288 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: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -337.608629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.608629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.608629 (E_RNA) where: Base-Base interactions energy: -236.828 where: short stacking energy: -93.862 Base-Backbone interact. energy: -0.949 local terms energy: -99.831568 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -28.669 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: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -277.312286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.312286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.312286 (E_RNA) where: Base-Base interactions energy: -187.796 where: short stacking energy: -84.843 Base-Backbone interact. energy: -0.214 local terms energy: -91.603832 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -23.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.302 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -282.726909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.726909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.726909 (E_RNA) where: Base-Base interactions energy: -202.602 where: short stacking energy: -69.700 Base-Backbone interact. energy: 0.475 local terms energy: -81.932563 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -11.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -283.769210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.769210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.769210 (E_RNA) where: Base-Base interactions energy: -192.958 where: short stacking energy: -83.761 Base-Backbone interact. energy: 1.724 local terms energy: -92.799334 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -19.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -250.614373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.614373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.614373 (E_RNA) where: Base-Base interactions energy: -160.880 where: short stacking energy: -74.491 Base-Backbone interact. energy: -0.014 local terms energy: -89.720359 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -19.304 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: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -242.252121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.252121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.252121 (E_RNA) where: Base-Base interactions energy: -158.436 where: short stacking energy: -69.695 Base-Backbone interact. energy: -0.142 local terms energy: -84.508488 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -16.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -244.696147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.696147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.696147 (E_RNA) where: Base-Base interactions energy: -160.124 where: short stacking energy: -76.299 Base-Backbone interact. energy: -0.196 local terms energy: -84.621735 where: bonds (distance) C4'-P energy: -11.126 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -18.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -225.038683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.038683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.038683 (E_RNA) where: Base-Base interactions energy: -155.670 where: short stacking energy: -69.746 Base-Backbone interact. energy: -0.315 local terms energy: -69.054351 where: bonds (distance) C4'-P energy: -10.803 bonds (distance) P-C4' energy: -11.618 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -14.742 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: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -209.453568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.453568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.453568 (E_RNA) where: Base-Base interactions energy: -139.919 where: short stacking energy: -59.793 Base-Backbone interact. energy: 0.483 local terms energy: -70.536565 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -7.705 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -16.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -105.206414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.206414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.206414 (E_RNA) where: Base-Base interactions energy: -38.930 where: short stacking energy: -37.833 Base-Backbone interact. energy: -0.364 local terms energy: -65.913129 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -1.416 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: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -331.839762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.839762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.839762 (E_RNA) where: Base-Base interactions energy: -238.750 where: short stacking energy: -95.677 Base-Backbone interact. energy: -0.912 local terms energy: -92.519120 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -25.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -276.641889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.641889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.641889 (E_RNA) where: Base-Base interactions energy: -182.838 where: short stacking energy: -81.116 Base-Backbone interact. energy: -0.004 local terms energy: -93.926372 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -18.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -294.982726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.982726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.982726 (E_RNA) where: Base-Base interactions energy: -195.634 where: short stacking energy: -87.643 Base-Backbone interact. energy: -0.068 local terms energy: -99.280538 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -24.665 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: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -275.363380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.363380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.363380 (E_RNA) where: Base-Base interactions energy: -202.025 where: short stacking energy: -76.340 Base-Backbone interact. energy: -0.337 local terms energy: -73.001916 where: bonds (distance) C4'-P energy: -11.102 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -6.260 tors. eta vs tors. theta energy: -13.298 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: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -244.629572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.629572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.629572 (E_RNA) where: Base-Base interactions energy: -176.259 where: short stacking energy: -70.359 Base-Backbone interact. energy: -0.063 local terms energy: -68.307533 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -13.779 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -12.531 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: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -255.286562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.286562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.286562 (E_RNA) where: Base-Base interactions energy: -163.989 where: short stacking energy: -68.554 Base-Backbone interact. energy: -0.290 local terms energy: -91.479968 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -19.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -241.705531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.705531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.705531 (E_RNA) where: Base-Base interactions energy: -158.377 where: short stacking energy: -76.953 Base-Backbone interact. energy: 0.345 local terms energy: -87.207059 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -19.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.533 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -220.203081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.203081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.203081 (E_RNA) where: Base-Base interactions energy: -146.312 where: short stacking energy: -60.806 Base-Backbone interact. energy: -1.455 local terms energy: -73.476657 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -13.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -201.618232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.618232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.618232 (E_RNA) where: Base-Base interactions energy: -123.782 where: short stacking energy: -48.131 Base-Backbone interact. energy: 0.450 local terms energy: -78.899105 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -9.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -98.452866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.452866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.452866 (E_RNA) where: Base-Base interactions energy: -35.397 where: short stacking energy: -20.765 Base-Backbone interact. energy: -0.158 local terms energy: -62.897481 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: 3.218 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: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -348.572109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.572109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.572109 (E_RNA) where: Base-Base interactions energy: -243.599 where: short stacking energy: -98.149 Base-Backbone interact. energy: -0.103 local terms energy: -104.869631 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -27.963 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: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -299.164154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.164154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.164154 (E_RNA) where: Base-Base interactions energy: -213.403 where: short stacking energy: -79.948 Base-Backbone interact. energy: -0.836 local terms energy: -84.925267 where: bonds (distance) C4'-P energy: -10.546 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -18.046 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: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -265.067965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.067965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.067965 (E_RNA) where: Base-Base interactions energy: -171.467 where: short stacking energy: -84.083 Base-Backbone interact. energy: -0.037 local terms energy: -95.848085 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -20.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.284 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -268.384235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.384235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.384235 (E_RNA) where: Base-Base interactions energy: -187.380 where: short stacking energy: -76.636 Base-Backbone interact. energy: -0.733 local terms energy: -80.271771 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -14.993 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: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -248.882918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.882918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.882918 (E_RNA) where: Base-Base interactions energy: -157.396 where: short stacking energy: -73.627 Base-Backbone interact. energy: -0.168 local terms energy: -91.318295 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -20.047 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: 135 Temperature: 1.150000 Total energy: -253.833707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.833707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.833707 (E_RNA) where: Base-Base interactions energy: -161.337 where: short stacking energy: -75.427 Base-Backbone interact. energy: -0.332 local terms energy: -92.164084 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -21.583 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: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -243.972363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.972363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.972363 (E_RNA) where: Base-Base interactions energy: -161.278 where: short stacking energy: -75.692 Base-Backbone interact. energy: -0.088 local terms energy: -82.606200 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -18.173 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: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -232.389914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.389914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.389914 (E_RNA) where: Base-Base interactions energy: -150.954 where: short stacking energy: -72.179 Base-Backbone interact. energy: -0.026 local terms energy: -82.783736 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -14.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -197.275745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.275745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.275745 (E_RNA) where: Base-Base interactions energy: -140.541 where: short stacking energy: -58.393 Base-Backbone interact. energy: -0.015 local terms energy: -60.272005 where: bonds (distance) C4'-P energy: -11.880 bonds (distance) P-C4' energy: -10.118 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -9.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.552 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -95.395681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.395681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.395681 (E_RNA) where: Base-Base interactions energy: -26.565 where: short stacking energy: -24.496 Base-Backbone interact. energy: 1.993 local terms energy: -71.365068 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -1.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -333.650453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.650453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.650453 (E_RNA) where: Base-Base interactions energy: -236.078 where: short stacking energy: -91.296 Base-Backbone interact. energy: 0.305 local terms energy: -97.878006 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -25.107 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: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -296.988341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.988341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.988341 (E_RNA) where: Base-Base interactions energy: -206.213 where: short stacking energy: -84.189 Base-Backbone interact. energy: -0.203 local terms energy: -92.074956 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -21.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -282.158625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.158625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.158625 (E_RNA) where: Base-Base interactions energy: -196.237 where: short stacking energy: -87.586 Base-Backbone interact. energy: -0.976 local terms energy: -85.570957 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -19.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -240.406496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.406496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.406496 (E_RNA) where: Base-Base interactions energy: -152.895 where: short stacking energy: -64.240 Base-Backbone interact. energy: -0.165 local terms energy: -87.346252 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -17.324 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: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -261.795023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.795023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.795023 (E_RNA) where: Base-Base interactions energy: -180.615 where: short stacking energy: -82.325 Base-Backbone interact. energy: -0.749 local terms energy: -83.339912 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -18.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.909 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -228.000776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.000776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.000776 (E_RNA) where: Base-Base interactions energy: -148.820 where: short stacking energy: -72.597 Base-Backbone interact. energy: -0.234 local terms energy: -78.946652 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -13.724 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: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -235.899852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.899852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.899852 (E_RNA) where: Base-Base interactions energy: -157.470 where: short stacking energy: -64.909 Base-Backbone interact. energy: -0.826 local terms energy: -77.604501 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -7.074 tors. eta vs tors. theta energy: -13.749 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: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -231.666268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.666268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.666268 (E_RNA) where: Base-Base interactions energy: -145.387 where: short stacking energy: -64.593 Base-Backbone interact. energy: -0.010 local terms energy: -86.269463 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -16.186 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: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -208.147657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.147657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.147657 (E_RNA) where: Base-Base interactions energy: -136.961 where: short stacking energy: -55.779 Base-Backbone interact. energy: 0.913 local terms energy: -73.582655 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -9.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -97.759262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.759262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.759262 (E_RNA) where: Base-Base interactions energy: -41.736 where: short stacking energy: -31.701 Base-Backbone interact. energy: 0.490 local terms energy: -56.512763 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -9.709 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: 0.812 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: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -324.633142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.633142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.633142 (E_RNA) where: Base-Base interactions energy: -228.311 where: short stacking energy: -90.309 Base-Backbone interact. energy: 0.979 local terms energy: -97.300873 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -24.674 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: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -291.873131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.873131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.873131 (E_RNA) where: Base-Base interactions energy: -208.434 where: short stacking energy: -83.899 Base-Backbone interact. energy: -0.403 local terms energy: -83.098953 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -19.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -282.400042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.400042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.400042 (E_RNA) where: Base-Base interactions energy: -190.189 where: short stacking energy: -82.920 Base-Backbone interact. energy: -0.060 local terms energy: -92.151398 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -23.271 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: 137 Temperature: 1.050000 Total energy: -253.908275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.908275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.908275 (E_RNA) where: Base-Base interactions energy: -173.258 where: short stacking energy: -81.764 Base-Backbone interact. energy: -0.357 local terms energy: -80.898876 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -17.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -230.040189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.040189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.040189 (E_RNA) where: Base-Base interactions energy: -143.761 where: short stacking energy: -60.766 Base-Backbone interact. energy: -0.312 local terms energy: -86.720689 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -13.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -253.427718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.427718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.427718 (E_RNA) where: Base-Base interactions energy: -166.800 where: short stacking energy: -67.988 Base-Backbone interact. energy: 0.003 local terms energy: -86.743187 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -15.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -240.687944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.687944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.687944 (E_RNA) where: Base-Base interactions energy: -151.626 where: short stacking energy: -65.811 Base-Backbone interact. energy: -0.111 local terms energy: -89.001892 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -19.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -232.124206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.124206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.124206 (E_RNA) where: Base-Base interactions energy: -158.142 where: short stacking energy: -73.515 Base-Backbone interact. energy: -0.100 local terms energy: -77.551668 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -17.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.670 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -221.255337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.255337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.255337 (E_RNA) where: Base-Base interactions energy: -147.935 where: short stacking energy: -66.479 Base-Backbone interact. energy: -0.347 local terms energy: -73.396643 where: bonds (distance) C4'-P energy: -11.123 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -12.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -88.428463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.428463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.428463 (E_RNA) where: Base-Base interactions energy: -30.782 where: short stacking energy: -23.057 Base-Backbone interact. energy: -0.133 local terms energy: -57.512818 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: 7.876 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: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -307.192468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.192468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.192468 (E_RNA) where: Base-Base interactions energy: -207.020 where: short stacking energy: -88.403 Base-Backbone interact. energy: -0.731 local terms energy: -100.087540 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -15.306 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: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -320.531983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.531983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.531983 (E_RNA) where: Base-Base interactions energy: -225.799 where: short stacking energy: -90.511 Base-Backbone interact. energy: -0.682 local terms energy: -95.834757 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -26.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.784 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -279.829677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.829677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.829677 (E_RNA) where: Base-Base interactions energy: -190.418 where: short stacking energy: -80.701 Base-Backbone interact. energy: -0.369 local terms energy: -89.222536 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -17.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -255.292801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.292801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.292801 (E_RNA) where: Base-Base interactions energy: -165.288 where: short stacking energy: -75.842 Base-Backbone interact. energy: -0.006 local terms energy: -92.308139 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -20.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.309 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -259.335161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.335161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.335161 (E_RNA) where: Base-Base interactions energy: -170.070 where: short stacking energy: -72.122 Base-Backbone interact. energy: -0.484 local terms energy: -88.781279 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -19.143 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: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -248.860817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.860817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.860817 (E_RNA) where: Base-Base interactions energy: -169.061 where: short stacking energy: -65.779 Base-Backbone interact. energy: -0.228 local terms energy: -79.571794 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -18.377 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: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -272.315114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.315114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.315114 (E_RNA) where: Base-Base interactions energy: -190.483 where: short stacking energy: -77.680 Base-Backbone interact. energy: -0.261 local terms energy: -81.570939 where: bonds (distance) C4'-P energy: -11.830 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -20.863 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: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -216.129852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.129852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.129852 (E_RNA) where: Base-Base interactions energy: -145.587 where: short stacking energy: -56.612 Base-Backbone interact. energy: -0.034 local terms energy: -71.620161 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -11.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -211.750661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.750661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.750661 (E_RNA) where: Base-Base interactions energy: -141.386 where: short stacking energy: -59.302 Base-Backbone interact. energy: 2.630 local terms energy: -72.994132 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -13.160 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -13.351 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: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -102.371911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.371911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.371911 (E_RNA) where: Base-Base interactions energy: -53.605 where: short stacking energy: -25.913 Base-Backbone interact. energy: -0.506 local terms energy: -48.260939 where: bonds (distance) C4'-P energy: -12.916 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -0.383 tors. eta vs tors. theta energy: 0.322 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: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -328.023759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.023759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.023759 (E_RNA) where: Base-Base interactions energy: -217.430 where: short stacking energy: -92.263 Base-Backbone interact. energy: -0.076 local terms energy: -110.794603 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -16.795 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: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -329.237951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.237951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.237951 (E_RNA) where: Base-Base interactions energy: -230.330 where: short stacking energy: -94.090 Base-Backbone interact. energy: -1.022 local terms energy: -98.549423 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -26.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -269.333120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.333120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.333120 (E_RNA) where: Base-Base interactions energy: -174.905 where: short stacking energy: -80.183 Base-Backbone interact. energy: -0.294 local terms energy: -94.429245 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -20.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -261.042790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.042790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.042790 (E_RNA) where: Base-Base interactions energy: -164.439 where: short stacking energy: -75.167 Base-Backbone interact. energy: -0.054 local terms energy: -96.549432 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -22.947 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: 139 Temperature: 1.100000 Total energy: -248.435689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.435689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.435689 (E_RNA) where: Base-Base interactions energy: -157.884 where: short stacking energy: -73.027 Base-Backbone interact. energy: -0.232 local terms energy: -90.319013 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -18.889 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: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -274.654863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.654863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.654863 (E_RNA) where: Base-Base interactions energy: -188.290 where: short stacking energy: -78.657 Base-Backbone interact. energy: -1.179 local terms energy: -85.185855 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -17.333 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: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -250.715641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.715641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.715641 (E_RNA) where: Base-Base interactions energy: -167.187 where: short stacking energy: -74.796 Base-Backbone interact. energy: -0.017 local terms energy: -86.571377 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -20.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.059 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -232.619837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.619837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.619837 (E_RNA) where: Base-Base interactions energy: -151.649 where: short stacking energy: -66.152 Base-Backbone interact. energy: -0.682 local terms energy: -80.289119 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -13.475 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: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -207.594396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.594396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.594396 (E_RNA) where: Base-Base interactions energy: -136.691 where: short stacking energy: -49.113 Base-Backbone interact. energy: 0.238 local terms energy: -71.141648 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -8.336 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: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -81.947992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.947992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.947992 (E_RNA) where: Base-Base interactions energy: -22.946 where: short stacking energy: -14.682 Base-Backbone interact. energy: 0.350 local terms energy: -59.352335 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: 9.430 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: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -311.353872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.353872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.353872 (E_RNA) where: Base-Base interactions energy: -216.986 where: short stacking energy: -92.518 Base-Backbone interact. energy: -0.682 local terms energy: -93.685732 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -24.163 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: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -322.932332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.932332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.932332 (E_RNA) where: Base-Base interactions energy: -231.826 where: short stacking energy: -85.547 Base-Backbone interact. energy: -1.577 local terms energy: -89.529828 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -13.253 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: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -265.901100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.901100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.901100 (E_RNA) where: Base-Base interactions energy: -176.835 where: short stacking energy: -70.107 Base-Backbone interact. energy: -0.152 local terms energy: -88.913704 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -17.535 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: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -272.356439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.356439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.356439 (E_RNA) where: Base-Base interactions energy: -178.991 where: short stacking energy: -87.516 Base-Backbone interact. energy: -0.590 local terms energy: -94.275799 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -23.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -252.646352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.646352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.646352 (E_RNA) where: Base-Base interactions energy: -158.937 where: short stacking energy: -79.993 Base-Backbone interact. energy: 0.426 local terms energy: -94.135637 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -21.389 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: 140 Temperature: 1.150000 Total energy: -266.103458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.103458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.103458 (E_RNA) where: Base-Base interactions energy: -184.350 where: short stacking energy: -63.643 Base-Backbone interact. energy: -0.051 local terms energy: -81.703018 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -15.916 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: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -237.770964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.770964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.770964 (E_RNA) where: Base-Base interactions energy: -153.101 where: short stacking energy: -64.706 Base-Backbone interact. energy: -0.307 local terms energy: -84.759923 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -16.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -217.717669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.717669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.717669 (E_RNA) where: Base-Base interactions energy: -144.534 where: short stacking energy: -62.483 Base-Backbone interact. energy: 1.217 local terms energy: -74.400484 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -11.659 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: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -198.505010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.505010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.505010 (E_RNA) where: Base-Base interactions energy: -113.168 where: short stacking energy: -41.892 Base-Backbone interact. energy: -0.904 local terms energy: -84.433733 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -11.499 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: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -93.624317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.624317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.624317 (E_RNA) where: Base-Base interactions energy: -33.187 where: short stacking energy: -33.187 Base-Backbone interact. energy: -0.520 local terms energy: -59.917775 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -9.262 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: -5.997 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: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -315.197651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.197651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.197651 (E_RNA) where: Base-Base interactions energy: -224.245 where: short stacking energy: -83.548 Base-Backbone interact. energy: -0.177 local terms energy: -90.874358 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -22.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -325.518417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.518417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.518417 (E_RNA) where: Base-Base interactions energy: -230.469 where: short stacking energy: -85.711 Base-Backbone interact. energy: -1.140 local terms energy: -93.909391 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -15.643 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: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -269.279818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.279818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.279818 (E_RNA) where: Base-Base interactions energy: -176.502 where: short stacking energy: -83.496 Base-Backbone interact. energy: -0.014 local terms energy: -92.764049 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -23.958 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: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -259.749089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.749089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.749089 (E_RNA) where: Base-Base interactions energy: -172.132 where: short stacking energy: -80.676 Base-Backbone interact. energy: -0.266 local terms energy: -87.350527 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -15.455 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: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -253.573107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.573107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.573107 (E_RNA) where: Base-Base interactions energy: -166.257 where: short stacking energy: -80.244 Base-Backbone interact. energy: -0.379 local terms energy: -87.104439 where: bonds (distance) C4'-P energy: -11.070 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -22.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -249.874652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.874652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.874652 (E_RNA) where: Base-Base interactions energy: -164.984 where: short stacking energy: -73.775 Base-Backbone interact. energy: -0.729 local terms energy: -84.162085 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -19.948 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: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -257.305562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.305562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.305562 (E_RNA) where: Base-Base interactions energy: -174.850 where: short stacking energy: -68.164 Base-Backbone interact. energy: -0.483 local terms energy: -81.972822 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -15.967 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: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -241.870890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.870890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.870890 (E_RNA) where: Base-Base interactions energy: -162.520 where: short stacking energy: -73.483 Base-Backbone interact. energy: -0.827 local terms energy: -78.940001 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -18.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -215.363490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.363490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.363490 (E_RNA) where: Base-Base interactions energy: -135.077 where: short stacking energy: -46.868 Base-Backbone interact. energy: -0.385 local terms energy: -80.924679 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -10.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -88.269185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.269185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.269185 (E_RNA) where: Base-Base interactions energy: -36.235 where: short stacking energy: -23.157 Base-Backbone interact. energy: 2.515 local terms energy: -54.549445 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -6.939 tors. eta vs tors. theta energy: 2.501 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: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -332.227472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.227472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.227472 (E_RNA) where: Base-Base interactions energy: -235.724 where: short stacking energy: -91.411 Base-Backbone interact. energy: -0.388 local terms energy: -96.115900 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -22.891 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: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -313.070208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.070208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.070208 (E_RNA) where: Base-Base interactions energy: -215.706 where: short stacking energy: -90.260 Base-Backbone interact. energy: -0.106 local terms energy: -97.258634 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -22.252 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: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -267.704207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.704207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.704207 (E_RNA) where: Base-Base interactions energy: -173.008 where: short stacking energy: -78.832 Base-Backbone interact. energy: -0.682 local terms energy: -94.014023 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -20.817 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: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -274.057593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.057593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.057593 (E_RNA) where: Base-Base interactions energy: -188.577 where: short stacking energy: -83.457 Base-Backbone interact. energy: -0.326 local terms energy: -85.154168 where: bonds (distance) C4'-P energy: -12.077 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -18.756 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: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -268.073645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.073645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.073645 (E_RNA) where: Base-Base interactions energy: -174.543 where: short stacking energy: -73.693 Base-Backbone interact. energy: -0.030 local terms energy: -93.499857 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -19.227 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: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -241.309958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.309958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.309958 (E_RNA) where: Base-Base interactions energy: -160.450 where: short stacking energy: -71.288 Base-Backbone interact. energy: -0.188 local terms energy: -81.812369 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -16.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -244.718730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.718730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.718730 (E_RNA) where: Base-Base interactions energy: -157.351 where: short stacking energy: -66.817 Base-Backbone interact. energy: 0.347 local terms energy: -87.715305 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -17.649 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: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -234.342664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.342664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.342664 (E_RNA) where: Base-Base interactions energy: -156.105 where: short stacking energy: -69.447 Base-Backbone interact. energy: -0.571 local terms energy: -77.667414 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -9.346 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: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -201.143635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.143635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.143635 (E_RNA) where: Base-Base interactions energy: -140.479 where: short stacking energy: -59.079 Base-Backbone interact. energy: 2.411 local terms energy: -65.845941 where: bonds (distance) C4'-P energy: -12.572 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -13.184 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -14.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.770 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -84.559155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.559155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.559155 (E_RNA) where: Base-Base interactions energy: -32.785 where: short stacking energy: -19.704 Base-Backbone interact. energy: -0.342 local terms energy: -55.151914 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: 2.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.720 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -329.837200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.837200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.837200 (E_RNA) where: Base-Base interactions energy: -229.287 where: short stacking energy: -93.762 Base-Backbone interact. energy: 0.255 local terms energy: -100.805492 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -27.845 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: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -294.633202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.633202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.633202 (E_RNA) where: Base-Base interactions energy: -200.379 where: short stacking energy: -83.333 Base-Backbone interact. energy: -0.660 local terms energy: -93.594653 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -20.531 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: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -278.017819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.017819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.017819 (E_RNA) where: Base-Base interactions energy: -192.672 where: short stacking energy: -90.221 Base-Backbone interact. energy: -0.187 local terms energy: -85.158765 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -21.115 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: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -283.687336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.687336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.687336 (E_RNA) where: Base-Base interactions energy: -191.237 where: short stacking energy: -79.519 Base-Backbone interact. energy: -0.197 local terms energy: -93.044312 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -20.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -244.585659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.585659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.585659 (E_RNA) where: Base-Base interactions energy: -159.051 where: short stacking energy: -79.744 Base-Backbone interact. energy: 0.337 local terms energy: -85.871294 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -20.906 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: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -231.956638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.956638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.956638 (E_RNA) where: Base-Base interactions energy: -152.960 where: short stacking energy: -65.101 Base-Backbone interact. energy: -0.046 local terms energy: -78.951211 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -11.881 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: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -255.013088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.013088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.013088 (E_RNA) where: Base-Base interactions energy: -171.224 where: short stacking energy: -71.196 Base-Backbone interact. energy: -2.017 local terms energy: -81.772389 where: bonds (distance) C4'-P energy: -9.793 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -16.449 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: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -225.455713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.455713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.455713 (E_RNA) where: Base-Base interactions energy: -163.935 where: short stacking energy: -60.216 Base-Backbone interact. energy: -0.471 local terms energy: -61.049056 where: bonds (distance) C4'-P energy: -9.955 bonds (distance) P-C4' energy: -12.428 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -7.153 tors. eta vs tors. theta energy: -14.119 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: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -217.750885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.750885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.750885 (E_RNA) where: Base-Base interactions energy: -143.604 where: short stacking energy: -59.839 Base-Backbone interact. energy: 0.092 local terms energy: -79.308589 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -13.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.070 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -96.784495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.784495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.784495 (E_RNA) where: Base-Base interactions energy: -45.696 where: short stacking energy: -11.918 Base-Backbone interact. energy: -0.663 local terms energy: -50.424648 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -9.392 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: 6.820 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: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -329.372530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.372530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.372530 (E_RNA) where: Base-Base interactions energy: -233.297 where: short stacking energy: -95.519 Base-Backbone interact. energy: -0.603 local terms energy: -95.520487 where: bonds (distance) C4'-P energy: -11.897 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -26.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -298.932059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.932059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.932059 (E_RNA) where: Base-Base interactions energy: -209.206 where: short stacking energy: -84.619 Base-Backbone interact. energy: -0.231 local terms energy: -89.494735 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -18.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -260.552977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.552977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.552977 (E_RNA) where: Base-Base interactions energy: -172.895 where: short stacking energy: -81.076 Base-Backbone interact. energy: -0.933 local terms energy: -86.724928 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -15.573 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: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -256.873876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.873876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.873876 (E_RNA) where: Base-Base interactions energy: -172.195 where: short stacking energy: -68.827 Base-Backbone interact. energy: -0.188 local terms energy: -84.491538 where: bonds (distance) C4'-P energy: -13.521 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -20.073 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: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -258.506586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.506586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.506586 (E_RNA) where: Base-Base interactions energy: -167.803 where: short stacking energy: -73.740 Base-Backbone interact. energy: -0.316 local terms energy: -92.103376 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -18.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.715 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -238.821790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.821790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.821790 (E_RNA) where: Base-Base interactions energy: -156.827 where: short stacking energy: -69.076 Base-Backbone interact. energy: -0.268 local terms energy: -81.726456 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -17.655 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: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -241.556098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.556098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.556098 (E_RNA) where: Base-Base interactions energy: -157.224 where: short stacking energy: -71.606 Base-Backbone interact. energy: -0.001 local terms energy: -86.472487 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -19.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.142 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -230.423614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.423614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.423614 (E_RNA) where: Base-Base interactions energy: -149.955 where: short stacking energy: -64.662 Base-Backbone interact. energy: -1.090 local terms energy: -79.378529 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -12.807 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: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -208.300051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.300051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.300051 (E_RNA) where: Base-Base interactions energy: -132.899 where: short stacking energy: -60.929 Base-Backbone interact. energy: -0.007 local terms energy: -75.393613 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -10.393 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: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -91.458558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.458558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.458558 (E_RNA) where: Base-Base interactions energy: -38.500 where: short stacking energy: -25.115 Base-Backbone interact. energy: -0.319 local terms energy: -52.732865 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -14.250 flat angles P-C4'-P energy: -11.645 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: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -331.748288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.748288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.748288 (E_RNA) where: Base-Base interactions energy: -226.924 where: short stacking energy: -92.208 Base-Backbone interact. energy: -1.115 local terms energy: -104.405701 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -26.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -302.605934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.605934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.605934 (E_RNA) where: Base-Base interactions energy: -201.122 where: short stacking energy: -91.085 Base-Backbone interact. energy: -0.040 local terms energy: -101.443309 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -26.694 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: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -269.901354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.901354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.901354 (E_RNA) where: Base-Base interactions energy: -178.734 where: short stacking energy: -83.665 Base-Backbone interact. energy: 0.511 local terms energy: -91.678250 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -19.240 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: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -281.034501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.034501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.034501 (E_RNA) where: Base-Base interactions energy: -193.784 where: short stacking energy: -83.116 Base-Backbone interact. energy: -0.091 local terms energy: -87.160061 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -24.134 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: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -258.358914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.358914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.358914 (E_RNA) where: Base-Base interactions energy: -168.250 where: short stacking energy: -73.982 Base-Backbone interact. energy: -0.071 local terms energy: -90.037653 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -20.285 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: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -249.430393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.430393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.430393 (E_RNA) where: Base-Base interactions energy: -168.689 where: short stacking energy: -74.914 Base-Backbone interact. energy: -0.461 local terms energy: -80.406911 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -14.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -241.018561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.018561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.018561 (E_RNA) where: Base-Base interactions energy: -165.134 where: short stacking energy: -73.618 Base-Backbone interact. energy: 2.785 local terms energy: -78.669240 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -12.193 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -13.134 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: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -228.232863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.232863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.232863 (E_RNA) where: Base-Base interactions energy: -141.465 where: short stacking energy: -58.141 Base-Backbone interact. energy: -1.512 local terms energy: -85.255798 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -12.627 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: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -208.806042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.806042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.806042 (E_RNA) where: Base-Base interactions energy: -126.240 where: short stacking energy: -55.929 Base-Backbone interact. energy: -0.617 local terms energy: -83.397284 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -12.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -101.195193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.195193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.195193 (E_RNA) where: Base-Base interactions energy: -35.456 where: short stacking energy: -26.817 Base-Backbone interact. energy: -0.317 local terms energy: -66.549789 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -10.766 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -1.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -333.059621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.059621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.059621 (E_RNA) where: Base-Base interactions energy: -233.459 where: short stacking energy: -93.053 Base-Backbone interact. energy: -0.583 local terms energy: -99.017674 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -26.829 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: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -306.008754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.008754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.008754 (E_RNA) where: Base-Base interactions energy: -206.242 where: short stacking energy: -84.501 Base-Backbone interact. energy: -0.339 local terms energy: -99.427585 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -25.282 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: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -297.107839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.107839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.107839 (E_RNA) where: Base-Base interactions energy: -201.202 where: short stacking energy: -71.397 Base-Backbone interact. energy: 0.262 local terms energy: -96.168033 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -14.391 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -23.566 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: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -255.718763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.718763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.718763 (E_RNA) where: Base-Base interactions energy: -174.483 where: short stacking energy: -72.378 Base-Backbone interact. energy: -0.438 local terms energy: -82.328449 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -13.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -256.226795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.226795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.226795 (E_RNA) where: Base-Base interactions energy: -169.471 where: short stacking energy: -74.981 Base-Backbone interact. energy: -1.361 local terms energy: -85.395080 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -16.454 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: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -242.950746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.950746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.950746 (E_RNA) where: Base-Base interactions energy: -170.407 where: short stacking energy: -80.201 Base-Backbone interact. energy: -0.453 local terms energy: -72.090708 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -12.197 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: -16.417 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: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -237.513463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.513463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.513463 (E_RNA) where: Base-Base interactions energy: -159.189 where: short stacking energy: -73.170 Base-Backbone interact. energy: -1.613 local terms energy: -76.711879 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -15.179 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: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -226.096523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.096523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.096523 (E_RNA) where: Base-Base interactions energy: -151.411 where: short stacking energy: -70.266 Base-Backbone interact. energy: -0.658 local terms energy: -74.218203 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -15.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -214.134547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.134547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.134547 (E_RNA) where: Base-Base interactions energy: -127.465 where: short stacking energy: -60.066 Base-Backbone interact. energy: -0.115 local terms energy: -86.651500 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -20.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -92.519758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.519758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.519758 (E_RNA) where: Base-Base interactions energy: -26.681 where: short stacking energy: -24.791 Base-Backbone interact. energy: 0.833 local terms energy: -66.772711 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -1.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -312.099409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.099409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.099409 (E_RNA) where: Base-Base interactions energy: -215.230 where: short stacking energy: -78.844 Base-Backbone interact. energy: -1.067 local terms energy: -95.802045 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -21.426 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: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -300.894559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.894559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.894559 (E_RNA) where: Base-Base interactions energy: -214.892 where: short stacking energy: -88.214 Base-Backbone interact. energy: 0.137 local terms energy: -86.139353 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -20.449 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: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -272.231520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.231520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.231520 (E_RNA) where: Base-Base interactions energy: -188.974 where: short stacking energy: -76.087 Base-Backbone interact. energy: -0.376 local terms energy: -83.044936 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -16.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -258.748747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.748747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.748747 (E_RNA) where: Base-Base interactions energy: -177.229 where: short stacking energy: -78.907 Base-Backbone interact. energy: -0.131 local terms energy: -81.954077 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -14.692 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: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -245.981057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.981057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.981057 (E_RNA) where: Base-Base interactions energy: -156.802 where: short stacking energy: -70.106 Base-Backbone interact. energy: -0.042 local terms energy: -89.272637 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -17.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -254.451203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.451203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.451203 (E_RNA) where: Base-Base interactions energy: -171.839 where: short stacking energy: -78.957 Base-Backbone interact. energy: -0.485 local terms energy: -82.127417 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -18.172 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: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -245.135910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.135910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.135910 (E_RNA) where: Base-Base interactions energy: -163.751 where: short stacking energy: -76.552 Base-Backbone interact. energy: -0.004 local terms energy: -81.380318 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -11.973 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -15.962 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: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -208.637086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.637086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.637086 (E_RNA) where: Base-Base interactions energy: -140.988 where: short stacking energy: -62.551 Base-Backbone interact. energy: -0.347 local terms energy: -67.301603 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: -9.929 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: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -194.286725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.286725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.286725 (E_RNA) where: Base-Base interactions energy: -126.990 where: short stacking energy: -50.910 Base-Backbone interact. energy: -0.853 local terms energy: -66.443404 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -11.589 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -10.597 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: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -92.170532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.170532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.170532 (E_RNA) where: Base-Base interactions energy: -29.812 where: short stacking energy: -22.862 Base-Backbone interact. energy: -0.645 local terms energy: -61.713951 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -2.267 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: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -311.339767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.339767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.339767 (E_RNA) where: Base-Base interactions energy: -225.949 where: short stacking energy: -77.402 Base-Backbone interact. energy: -0.952 local terms energy: -84.438908 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -10.507 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -21.229 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: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -285.453914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.453914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.453914 (E_RNA) where: Base-Base interactions energy: -189.527 where: short stacking energy: -84.033 Base-Backbone interact. energy: -0.117 local terms energy: -95.867516 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -20.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -259.129741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.129741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.129741 (E_RNA) where: Base-Base interactions energy: -162.577 where: short stacking energy: -73.789 Base-Backbone interact. energy: -0.721 local terms energy: -96.069780 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -18.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -248.114945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.114945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.114945 (E_RNA) where: Base-Base interactions energy: -166.355 where: short stacking energy: -73.646 Base-Backbone interact. energy: -0.142 local terms energy: -82.200098 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -17.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -252.777143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.777143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.777143 (E_RNA) where: Base-Base interactions energy: -169.010 where: short stacking energy: -72.456 Base-Backbone interact. energy: -0.011 local terms energy: -84.876566 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -19.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -246.570652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.570652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.570652 (E_RNA) where: Base-Base interactions energy: -163.416 where: short stacking energy: -72.019 Base-Backbone interact. energy: -0.155 local terms energy: -82.998852 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -16.356 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: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -212.147472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.147472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.147472 (E_RNA) where: Base-Base interactions energy: -142.937 where: short stacking energy: -56.147 Base-Backbone interact. energy: -0.830 local terms energy: -68.380526 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -5.856 tors. eta vs tors. theta energy: -6.319 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: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -215.834882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.834882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.834882 (E_RNA) where: Base-Base interactions energy: -140.312 where: short stacking energy: -59.758 Base-Backbone interact. energy: -0.082 local terms energy: -75.617870 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -9.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -196.114731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.114731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.114731 (E_RNA) where: Base-Base interactions energy: -128.687 where: short stacking energy: -54.518 Base-Backbone interact. energy: -0.042 local terms energy: -67.394092 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -7.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -91.179660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.179660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.179660 (E_RNA) where: Base-Base interactions energy: -37.188 where: short stacking energy: -29.846 Base-Backbone interact. energy: -0.123 local terms energy: -53.868062 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -6.068 tors. eta vs tors. theta energy: -3.662 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: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -323.231532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.231532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.231532 (E_RNA) where: Base-Base interactions energy: -226.807 where: short stacking energy: -92.116 Base-Backbone interact. energy: -1.537 local terms energy: -94.887111 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -22.569 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: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -284.667753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.667753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.667753 (E_RNA) where: Base-Base interactions energy: -194.466 where: short stacking energy: -74.922 Base-Backbone interact. energy: 0.229 local terms energy: -91.555523 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -16.161 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: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -282.042016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.042016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.042016 (E_RNA) where: Base-Base interactions energy: -179.667 where: short stacking energy: -79.811 Base-Backbone interact. energy: -0.400 local terms energy: -101.975033 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -14.114 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: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -259.866720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.866720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.866720 (E_RNA) where: Base-Base interactions energy: -166.925 where: short stacking energy: -73.336 Base-Backbone interact. energy: -0.114 local terms energy: -92.827971 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -18.782 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: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -244.158738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.158738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.158738 (E_RNA) where: Base-Base interactions energy: -157.961 where: short stacking energy: -74.260 Base-Backbone interact. energy: -0.164 local terms energy: -86.033276 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -12.545 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -20.549 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: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -229.440572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.440572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.440572 (E_RNA) where: Base-Base interactions energy: -158.024 where: short stacking energy: -70.518 Base-Backbone interact. energy: 1.252 local terms energy: -72.668776 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -14.563 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: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -232.490166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.490166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.490166 (E_RNA) where: Base-Base interactions energy: -152.584 where: short stacking energy: -57.043 Base-Backbone interact. energy: 0.565 local terms energy: -80.471045 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -13.671 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: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -219.971662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.971662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.971662 (E_RNA) where: Base-Base interactions energy: -144.619 where: short stacking energy: -65.533 Base-Backbone interact. energy: -0.133 local terms energy: -79.093875 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -15.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.873 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -222.787432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.787432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.787432 (E_RNA) where: Base-Base interactions energy: -143.240 where: short stacking energy: -65.653 Base-Backbone interact. energy: -0.354 local terms energy: -80.055645 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -13.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -84.154389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.154389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.154389 (E_RNA) where: Base-Base interactions energy: -32.666 where: short stacking energy: -26.546 Base-Backbone interact. energy: -0.200 local terms energy: -51.288032 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -3.889 tors. eta vs tors. theta energy: 3.881 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: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -334.099716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.099716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.099716 (E_RNA) where: Base-Base interactions energy: -234.394 where: short stacking energy: -91.717 Base-Backbone interact. energy: -0.683 local terms energy: -99.023213 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -27.330 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: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -302.063670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.063670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.063670 (E_RNA) where: Base-Base interactions energy: -202.571 where: short stacking energy: -80.365 Base-Backbone interact. energy: -0.124 local terms energy: -100.386093 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -23.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -258.890558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.890558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.890558 (E_RNA) where: Base-Base interactions energy: -171.089 where: short stacking energy: -80.552 Base-Backbone interact. energy: -0.148 local terms energy: -87.653536 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -23.471 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: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -257.591045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.591045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.591045 (E_RNA) where: Base-Base interactions energy: -171.592 where: short stacking energy: -72.937 Base-Backbone interact. energy: -0.009 local terms energy: -85.990383 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -15.262 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: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -283.106301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.106301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.106301 (E_RNA) where: Base-Base interactions energy: -193.262 where: short stacking energy: -82.357 Base-Backbone interact. energy: -0.157 local terms energy: -89.752281 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -19.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -225.655779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.655779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.655779 (E_RNA) where: Base-Base interactions energy: -140.745 where: short stacking energy: -66.308 Base-Backbone interact. energy: 0.133 local terms energy: -85.044076 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -15.572 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: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -229.755888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.755888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.755888 (E_RNA) where: Base-Base interactions energy: -145.487 where: short stacking energy: -75.592 Base-Backbone interact. energy: -0.262 local terms energy: -84.006971 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -20.297 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: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -236.741179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.741179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.741179 (E_RNA) where: Base-Base interactions energy: -161.411 where: short stacking energy: -67.144 Base-Backbone interact. energy: -0.679 local terms energy: -76.126635 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -13.190 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -14.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.475 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -219.836411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.836411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.836411 (E_RNA) where: Base-Base interactions energy: -153.276 where: short stacking energy: -61.729 Base-Backbone interact. energy: -0.324 local terms energy: -71.186660 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -10.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.951 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -98.402005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.402005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.402005 (E_RNA) where: Base-Base interactions energy: -41.500 where: short stacking energy: -26.309 Base-Backbone interact. energy: -0.210 local terms energy: -56.692245 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -14.089 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: 1.017 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: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -316.949991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.949991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.949991 (E_RNA) where: Base-Base interactions energy: -224.983 where: short stacking energy: -91.873 Base-Backbone interact. energy: -0.766 local terms energy: -91.278920 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -23.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -299.087791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.087791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.087791 (E_RNA) where: Base-Base interactions energy: -207.289 where: short stacking energy: -89.876 Base-Backbone interact. energy: -0.132 local terms energy: -91.666078 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -13.376 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -23.321 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: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -260.611439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.611439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.611439 (E_RNA) where: Base-Base interactions energy: -167.069 where: short stacking energy: -77.568 Base-Backbone interact. energy: -0.433 local terms energy: -93.109471 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -20.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -262.013997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.013997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.013997 (E_RNA) where: Base-Base interactions energy: -167.924 where: short stacking energy: -74.795 Base-Backbone interact. energy: -0.190 local terms energy: -94.034860 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -22.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -279.258921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.258921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.258921 (E_RNA) where: Base-Base interactions energy: -204.310 where: short stacking energy: -84.985 Base-Backbone interact. energy: -0.170 local terms energy: -74.779123 where: bonds (distance) C4'-P energy: -8.439 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -13.079 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: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -229.641018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.641018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.641018 (E_RNA) where: Base-Base interactions energy: -145.376 where: short stacking energy: -59.477 Base-Backbone interact. energy: -0.945 local terms energy: -83.319718 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -14.189 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: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -222.761212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.761212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.761212 (E_RNA) where: Base-Base interactions energy: -141.968 where: short stacking energy: -59.427 Base-Backbone interact. energy: -0.597 local terms energy: -80.196302 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -11.781 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: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -226.791580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.791580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.791580 (E_RNA) where: Base-Base interactions energy: -151.769 where: short stacking energy: -71.920 Base-Backbone interact. energy: -0.210 local terms energy: -76.935333 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -13.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.123 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -215.329640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.329640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.329640 (E_RNA) where: Base-Base interactions energy: -139.932 where: short stacking energy: -58.497 Base-Backbone interact. energy: -0.232 local terms energy: -75.165869 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -8.090 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: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -97.669141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.669141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.669141 (E_RNA) where: Base-Base interactions energy: -39.983 where: short stacking energy: -28.394 Base-Backbone interact. energy: -0.310 local terms energy: -57.376701 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: 3.001 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: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -313.637710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.637710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.637710 (E_RNA) where: Base-Base interactions energy: -215.187 where: short stacking energy: -86.475 Base-Backbone interact. energy: -0.205 local terms energy: -98.759092 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -23.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -291.001231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.001231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.001231 (E_RNA) where: Base-Base interactions energy: -200.573 where: short stacking energy: -79.699 Base-Backbone interact. energy: -1.438 local terms energy: -88.989892 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -22.522 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: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -267.603414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.603414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.603414 (E_RNA) where: Base-Base interactions energy: -180.149 where: short stacking energy: -77.907 Base-Backbone interact. energy: -0.686 local terms energy: -87.223137 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -20.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -282.378593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.378593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.378593 (E_RNA) where: Base-Base interactions energy: -192.798 where: short stacking energy: -84.143 Base-Backbone interact. energy: -0.644 local terms energy: -88.936611 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -20.849 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: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -266.977048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.977048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.977048 (E_RNA) where: Base-Base interactions energy: -187.001 where: short stacking energy: -72.620 Base-Backbone interact. energy: -0.185 local terms energy: -80.053773 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -12.886 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -14.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -233.773713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.773713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.773713 (E_RNA) where: Base-Base interactions energy: -150.716 where: short stacking energy: -69.180 Base-Backbone interact. energy: -0.482 local terms energy: -82.576122 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -12.031 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: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -249.666497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.666497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.666497 (E_RNA) where: Base-Base interactions energy: -163.875 where: short stacking energy: -72.275 Base-Backbone interact. energy: -0.310 local terms energy: -85.481245 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -20.242 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: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -229.503298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.503298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.503298 (E_RNA) where: Base-Base interactions energy: -152.189 where: short stacking energy: -63.337 Base-Backbone interact. energy: -2.053 local terms energy: -75.862830 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -13.285 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -14.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -215.655183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.655183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.655183 (E_RNA) where: Base-Base interactions energy: -136.207 where: short stacking energy: -54.442 Base-Backbone interact. energy: -0.373 local terms energy: -79.880810 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -13.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -95.017548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.017548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.017548 (E_RNA) where: Base-Base interactions energy: -23.283 where: short stacking energy: -22.837 Base-Backbone interact. energy: -0.987 local terms energy: -70.747390 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -2.297 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: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -303.448570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.448570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.448570 (E_RNA) where: Base-Base interactions energy: -213.540 where: short stacking energy: -78.377 Base-Backbone interact. energy: -0.426 local terms energy: -89.482547 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -19.943 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: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -297.007851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.007851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.007851 (E_RNA) where: Base-Base interactions energy: -196.440 where: short stacking energy: -83.350 Base-Backbone interact. energy: -2.697 local terms energy: -97.870248 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -24.612 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: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -268.944449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.944449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.944449 (E_RNA) where: Base-Base interactions energy: -180.249 where: short stacking energy: -78.065 Base-Backbone interact. energy: -0.263 local terms energy: -88.431980 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -19.100 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: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -287.700862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.700862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.700862 (E_RNA) where: Base-Base interactions energy: -206.428 where: short stacking energy: -78.291 Base-Backbone interact. energy: -0.225 local terms energy: -81.047327 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -13.548 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: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -239.874925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.874925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.874925 (E_RNA) where: Base-Base interactions energy: -152.434 where: short stacking energy: -64.056 Base-Backbone interact. energy: -2.184 local terms energy: -85.309943 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -14.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -245.850124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.850124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.850124 (E_RNA) where: Base-Base interactions energy: -159.795 where: short stacking energy: -73.541 Base-Backbone interact. energy: -0.471 local terms energy: -85.584106 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -13.454 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: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -229.460076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.460076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.460076 (E_RNA) where: Base-Base interactions energy: -155.205 where: short stacking energy: -67.771 Base-Backbone interact. energy: -0.100 local terms energy: -75.550974 where: bonds (distance) C4'-P energy: -10.969 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -16.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -233.193323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.193323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.193323 (E_RNA) where: Base-Base interactions energy: -155.264 where: short stacking energy: -68.982 Base-Backbone interact. energy: -0.612 local terms energy: -80.495036 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -14.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.178 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -195.830522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.830522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.830522 (E_RNA) where: Base-Base interactions energy: -123.212 where: short stacking energy: -52.312 Base-Backbone interact. energy: 1.461 local terms energy: -74.079834 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -6.800 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: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -100.423331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.423331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.423331 (E_RNA) where: Base-Base interactions energy: -35.668 where: short stacking energy: -34.353 Base-Backbone interact. energy: 0.811 local terms energy: -65.713686 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -0.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -316.578230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.578230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.578230 (E_RNA) where: Base-Base interactions energy: -223.667 where: short stacking energy: -79.851 Base-Backbone interact. energy: -0.447 local terms energy: -92.464112 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -17.981 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: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -285.839442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.839442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.839442 (E_RNA) where: Base-Base interactions energy: -200.514 where: short stacking energy: -85.959 Base-Backbone interact. energy: 2.374 local terms energy: -87.698977 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -16.311 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: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -280.342567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.342567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.342567 (E_RNA) where: Base-Base interactions energy: -192.332 where: short stacking energy: -81.675 Base-Backbone interact. energy: -0.165 local terms energy: -87.845399 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -10.268 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: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -265.116330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.116330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.116330 (E_RNA) where: Base-Base interactions energy: -175.932 where: short stacking energy: -80.664 Base-Backbone interact. energy: -0.020 local terms energy: -89.164399 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -20.164 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: 5, replica: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -258.446753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.446753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.446753 (E_RNA) where: Base-Base interactions energy: -163.289 where: short stacking energy: -79.193 Base-Backbone interact. energy: -0.131 local terms energy: -95.026219 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -22.103 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: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -242.893964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.893964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.893964 (E_RNA) where: Base-Base interactions energy: -164.391 where: short stacking energy: -73.558 Base-Backbone interact. energy: -0.675 local terms energy: -78.202649 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -16.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -226.504497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.504497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.504497 (E_RNA) where: Base-Base interactions energy: -152.995 where: short stacking energy: -68.255 Base-Backbone interact. energy: -0.103 local terms energy: -73.406604 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -10.786 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: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -204.226119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.226119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.226119 (E_RNA) where: Base-Base interactions energy: -138.562 where: short stacking energy: -64.874 Base-Backbone interact. energy: -0.346 local terms energy: -65.318407 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -10.937 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -12.085 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: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -223.683618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.683618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.683618 (E_RNA) where: Base-Base interactions energy: -154.065 where: short stacking energy: -59.475 Base-Backbone interact. energy: 3.809 local terms energy: -73.427554 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -11.314 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: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -131.803893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.803893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.803893 (E_RNA) where: Base-Base interactions energy: -66.100 where: short stacking energy: -40.073 Base-Backbone interact. energy: -0.521 local terms energy: -65.182603 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -1.006 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: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -303.843714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.843714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.843714 (E_RNA) where: Base-Base interactions energy: -206.960 where: short stacking energy: -83.550 Base-Backbone interact. energy: -0.252 local terms energy: -97.314017 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -23.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -295.182777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.182777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.182777 (E_RNA) where: Base-Base interactions energy: -206.968 where: short stacking energy: -81.821 Base-Backbone interact. energy: -0.321 local terms energy: -87.893713 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -18.522 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: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -289.230727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.230727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.230727 (E_RNA) where: Base-Base interactions energy: -187.602 where: short stacking energy: -79.318 Base-Backbone interact. energy: -0.805 local terms energy: -100.823757 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -24.412 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: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -284.102851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.102851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.102851 (E_RNA) where: Base-Base interactions energy: -196.972 where: short stacking energy: -82.969 Base-Backbone interact. energy: -0.052 local terms energy: -87.078455 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -20.675 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: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -252.463065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.463065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.463065 (E_RNA) where: Base-Base interactions energy: -172.253 where: short stacking energy: -82.539 Base-Backbone interact. energy: -0.102 local terms energy: -80.108761 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -7.318 tors. eta vs tors. theta energy: -19.528 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: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -257.188030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.188030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.188030 (E_RNA) where: Base-Base interactions energy: -168.008 where: short stacking energy: -79.861 Base-Backbone interact. energy: -0.336 local terms energy: -88.844597 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -18.853 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: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -239.728155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.728155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.728155 (E_RNA) where: Base-Base interactions energy: -159.533 where: short stacking energy: -69.357 Base-Backbone interact. energy: -0.050 local terms energy: -81.455120 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -9.963 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -16.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -225.416852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.416852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.416852 (E_RNA) where: Base-Base interactions energy: -150.919 where: short stacking energy: -60.062 Base-Backbone interact. energy: -0.297 local terms energy: -74.655639 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -12.567 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -12.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -233.515309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.515309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.515309 (E_RNA) where: Base-Base interactions energy: -150.465 where: short stacking energy: -67.644 Base-Backbone interact. energy: -0.171 local terms energy: -83.269107 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -12.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -89.009464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.009464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.009464 (E_RNA) where: Base-Base interactions energy: -28.592 where: short stacking energy: -17.594 Base-Backbone interact. energy: 0.279 local terms energy: -61.106422 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: 5.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -305.809949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.809949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.809949 (E_RNA) where: Base-Base interactions energy: -207.528 where: short stacking energy: -82.571 Base-Backbone interact. energy: -0.081 local terms energy: -98.201085 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -23.078 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: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -311.804731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.804731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.804731 (E_RNA) where: Base-Base interactions energy: -214.956 where: short stacking energy: -81.369 Base-Backbone interact. energy: -0.412 local terms energy: -96.437028 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -18.788 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: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -302.433937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.433937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.433937 (E_RNA) where: Base-Base interactions energy: -211.779 where: short stacking energy: -88.219 Base-Backbone interact. energy: -1.208 local terms energy: -89.447157 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -23.387 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: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -280.320999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.320999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.320999 (E_RNA) where: Base-Base interactions energy: -188.939 where: short stacking energy: -88.632 Base-Backbone interact. energy: -1.000 local terms energy: -90.851668 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -25.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -241.487640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.487640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.487640 (E_RNA) where: Base-Base interactions energy: -157.682 where: short stacking energy: -69.139 Base-Backbone interact. energy: -0.397 local terms energy: -83.407788 where: bonds (distance) C4'-P energy: -13.090 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -18.257 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: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -242.904501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.904501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.904501 (E_RNA) where: Base-Base interactions energy: -166.065 where: short stacking energy: -68.929 Base-Backbone interact. energy: -0.023 local terms energy: -79.923843 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -16.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.108 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -240.221880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.221880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.221880 (E_RNA) where: Base-Base interactions energy: -159.108 where: short stacking energy: -69.606 Base-Backbone interact. energy: -0.001 local terms energy: -81.112201 where: bonds (distance) C4'-P energy: -9.188 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -17.307 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: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -207.693585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.693585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.693585 (E_RNA) where: Base-Base interactions energy: -152.214 where: short stacking energy: -66.954 Base-Backbone interact. energy: -0.431 local terms energy: -57.272022 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -4.390 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -8.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.224 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -224.073400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.073400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.073400 (E_RNA) where: Base-Base interactions energy: -147.065 where: short stacking energy: -61.695 Base-Backbone interact. energy: -0.264 local terms energy: -77.580453 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -10.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -89.138331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.138331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.138331 (E_RNA) where: Base-Base interactions energy: -32.471 where: short stacking energy: -25.330 Base-Backbone interact. energy: -0.020 local terms energy: -56.898084 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -9.763 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -1.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -298.483738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.483738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.483738 (E_RNA) where: Base-Base interactions energy: -204.340 where: short stacking energy: -87.555 Base-Backbone interact. energy: -0.442 local terms energy: -93.887384 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -21.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -301.216957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.216957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.216957 (E_RNA) where: Base-Base interactions energy: -203.877 where: short stacking energy: -88.036 Base-Backbone interact. energy: -0.531 local terms energy: -97.166814 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -292.432180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.432180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.432180 (E_RNA) where: Base-Base interactions energy: -203.172 where: short stacking energy: -82.961 Base-Backbone interact. energy: -0.548 local terms energy: -88.712166 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -14.242 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -22.039 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: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -264.502863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.502863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.502863 (E_RNA) where: Base-Base interactions energy: -172.823 where: short stacking energy: -81.674 Base-Backbone interact. energy: -0.144 local terms energy: -91.690631 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -23.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -251.634711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.634711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.634711 (E_RNA) where: Base-Base interactions energy: -168.314 where: short stacking energy: -66.652 Base-Backbone interact. energy: -0.720 local terms energy: -83.134566 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -11.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -232.992543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.992543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.992543 (E_RNA) where: Base-Base interactions energy: -163.827 where: short stacking energy: -54.301 Base-Backbone interact. energy: -0.297 local terms energy: -68.869268 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -11.946 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -12.677 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: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -234.372091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.372091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.372091 (E_RNA) where: Base-Base interactions energy: -152.093 where: short stacking energy: -69.200 Base-Backbone interact. energy: -0.158 local terms energy: -82.121313 where: bonds (distance) C4'-P energy: -12.518 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -21.015 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: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -229.403628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.403628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.403628 (E_RNA) where: Base-Base interactions energy: -156.547 where: short stacking energy: -73.052 Base-Backbone interact. energy: -0.008 local terms energy: -72.848903 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -15.991 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: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -225.628856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.628856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.628856 (E_RNA) where: Base-Base interactions energy: -159.909 where: short stacking energy: -69.286 Base-Backbone interact. energy: 2.971 local terms energy: -70.918602 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -11.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.228 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -98.989637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.989637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.989637 (E_RNA) where: Base-Base interactions energy: -42.634 where: short stacking energy: -42.015 Base-Backbone interact. energy: -0.132 local terms energy: -56.223345 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -8.932 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -4.980 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: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -308.903366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.903366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.903366 (E_RNA) where: Base-Base interactions energy: -207.045 where: short stacking energy: -81.367 Base-Backbone interact. energy: -1.074 local terms energy: -100.784161 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -23.963 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: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -300.799381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.799381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.799381 (E_RNA) where: Base-Base interactions energy: -199.943 where: short stacking energy: -81.333 Base-Backbone interact. energy: -0.062 local terms energy: -100.794998 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -21.045 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: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -283.831773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.831773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.831773 (E_RNA) where: Base-Base interactions energy: -192.865 where: short stacking energy: -73.837 Base-Backbone interact. energy: -0.714 local terms energy: -90.252789 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -16.440 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: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -269.486564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.486564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.486564 (E_RNA) where: Base-Base interactions energy: -178.157 where: short stacking energy: -83.424 Base-Backbone interact. energy: -0.025 local terms energy: -91.304652 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -26.191 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: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -257.345881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.345881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.345881 (E_RNA) where: Base-Base interactions energy: -174.874 where: short stacking energy: -82.410 Base-Backbone interact. energy: -0.012 local terms energy: -83.055859 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -15.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -233.514498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.514498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.514498 (E_RNA) where: Base-Base interactions energy: -163.985 where: short stacking energy: -65.802 Base-Backbone interact. energy: 0.408 local terms energy: -69.937287 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -9.099 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: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -235.531218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.531218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.531218 (E_RNA) where: Base-Base interactions energy: -163.454 where: short stacking energy: -65.144 Base-Backbone interact. energy: -0.340 local terms energy: -71.736726 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -16.079 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: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -231.736150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.736150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.736150 (E_RNA) where: Base-Base interactions energy: -144.304 where: short stacking energy: -64.511 Base-Backbone interact. energy: 0.520 local terms energy: -87.952304 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -13.459 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: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -225.933197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.933197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.933197 (E_RNA) where: Base-Base interactions energy: -154.878 where: short stacking energy: -67.614 Base-Backbone interact. energy: 3.009 local terms energy: -74.345284 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: -19.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -99.672801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.672801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.672801 (E_RNA) where: Base-Base interactions energy: -43.344 where: short stacking energy: -42.380 Base-Backbone interact. energy: 0.545 local terms energy: -56.873601 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -4.497 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -6.001 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: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -310.050486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.050486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.050486 (E_RNA) where: Base-Base interactions energy: -217.968 where: short stacking energy: -85.459 Base-Backbone interact. energy: -0.834 local terms energy: -91.248725 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -21.190 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: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -287.862272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.862272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.862272 (E_RNA) where: Base-Base interactions energy: -195.827 where: short stacking energy: -77.156 Base-Backbone interact. energy: -1.095 local terms energy: -90.940770 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -16.613 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: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -297.009795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.009795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.009795 (E_RNA) where: Base-Base interactions energy: -210.060 where: short stacking energy: -82.864 Base-Backbone interact. energy: -0.393 local terms energy: -86.645842 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -22.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -259.984499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.984499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.984499 (E_RNA) where: Base-Base interactions energy: -171.877 where: short stacking energy: -75.348 Base-Backbone interact. energy: -0.022 local terms energy: -88.085162 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -20.744 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: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -264.065343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.065343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.065343 (E_RNA) where: Base-Base interactions energy: -170.121 where: short stacking energy: -84.358 Base-Backbone interact. energy: -0.374 local terms energy: -93.569613 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -21.389 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: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -241.475720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.475720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.475720 (E_RNA) where: Base-Base interactions energy: -156.292 where: short stacking energy: -68.706 Base-Backbone interact. energy: -0.393 local terms energy: -84.791125 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -18.895 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: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -234.080787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.080787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.080787 (E_RNA) where: Base-Base interactions energy: -164.709 where: short stacking energy: -71.680 Base-Backbone interact. energy: -0.335 local terms energy: -69.305545 where: bonds (distance) C4'-P energy: -10.198 bonds (distance) P-C4' energy: -12.677 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -16.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -239.250433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.250433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.250433 (E_RNA) where: Base-Base interactions energy: -161.322 where: short stacking energy: -65.332 Base-Backbone interact. energy: -0.525 local terms energy: -79.125911 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -13.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -215.585210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.585210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.585210 (E_RNA) where: Base-Base interactions energy: -142.303 where: short stacking energy: -57.248 Base-Backbone interact. energy: -0.372 local terms energy: -72.911055 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -13.644 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: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -90.464101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.464101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.464101 (E_RNA) where: Base-Base interactions energy: -36.402 where: short stacking energy: -20.743 Base-Backbone interact. energy: -1.006 local terms energy: -53.056233 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -9.752 flat angles P-C4'-P energy: -4.183 tors. eta vs tors. theta energy: -4.602 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: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -304.066483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.066483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.066483 (E_RNA) where: Base-Base interactions energy: -201.422 where: short stacking energy: -88.105 Base-Backbone interact. energy: -0.897 local terms energy: -101.747732 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -26.516 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: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -290.850635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.850635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.850635 (E_RNA) where: Base-Base interactions energy: -197.197 where: short stacking energy: -87.949 Base-Backbone interact. energy: -0.309 local terms energy: -93.344513 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -22.397 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: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -285.162329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.162329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.162329 (E_RNA) where: Base-Base interactions energy: -190.099 where: short stacking energy: -79.374 Base-Backbone interact. energy: -0.913 local terms energy: -95.059355 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -21.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -266.321784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.321784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.321784 (E_RNA) where: Base-Base interactions energy: -174.615 where: short stacking energy: -77.340 Base-Backbone interact. energy: -0.080 local terms energy: -91.626119 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -19.508 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: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -267.886478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.886478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.886478 (E_RNA) where: Base-Base interactions energy: -190.203 where: short stacking energy: -71.549 Base-Backbone interact. energy: -0.051 local terms energy: -77.631813 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -14.306 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: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -246.245703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.245703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.245703 (E_RNA) where: Base-Base interactions energy: -164.882 where: short stacking energy: -70.521 Base-Backbone interact. energy: -2.021 local terms energy: -80.043332 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -21.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -241.157066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.157066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.157066 (E_RNA) where: Base-Base interactions energy: -164.839 where: short stacking energy: -79.988 Base-Backbone interact. energy: -0.258 local terms energy: -76.060885 where: bonds (distance) C4'-P energy: -11.312 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -17.787 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: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -225.685383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.685383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.685383 (E_RNA) where: Base-Base interactions energy: -154.639 where: short stacking energy: -59.737 Base-Backbone interact. energy: -0.716 local terms energy: -72.999326 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -10.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.668 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -221.548030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.548030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.548030 (E_RNA) where: Base-Base interactions energy: -143.962 where: short stacking energy: -55.965 Base-Backbone interact. energy: -0.078 local terms energy: -77.507416 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -13.620 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: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -79.971323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.971323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.971323 (E_RNA) where: Base-Base interactions energy: -22.405 where: short stacking energy: -19.478 Base-Backbone interact. energy: -0.671 local terms energy: -58.283806 where: bonds (distance) C4'-P energy: -11.462 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -0.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -313.705350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.705350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.705350 (E_RNA) where: Base-Base interactions energy: -216.101 where: short stacking energy: -86.358 Base-Backbone interact. energy: 0.428 local terms energy: -98.032897 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -24.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -298.672527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.672527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.672527 (E_RNA) where: Base-Base interactions energy: -207.163 where: short stacking energy: -90.670 Base-Backbone interact. energy: -0.312 local terms energy: -91.198112 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -19.476 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: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -276.683254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.683254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.683254 (E_RNA) where: Base-Base interactions energy: -197.068 where: short stacking energy: -74.713 Base-Backbone interact. energy: -0.915 local terms energy: -78.840278 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -13.262 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -17.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -280.355094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.355094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.355094 (E_RNA) where: Base-Base interactions energy: -194.281 where: short stacking energy: -87.033 Base-Backbone interact. energy: -0.724 local terms energy: -85.350251 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -20.254 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: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -252.374471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.374471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.374471 (E_RNA) where: Base-Base interactions energy: -167.742 where: short stacking energy: -75.523 Base-Backbone interact. energy: -0.458 local terms energy: -84.174460 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -19.076 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: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -252.381274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.381274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.381274 (E_RNA) where: Base-Base interactions energy: -174.512 where: short stacking energy: -72.793 Base-Backbone interact. energy: -0.161 local terms energy: -79.099973 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -16.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -240.499017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.499017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.499017 (E_RNA) where: Base-Base interactions energy: -158.348 where: short stacking energy: -68.807 Base-Backbone interact. energy: -0.422 local terms energy: -81.729357 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -18.585 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: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -240.234586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.234586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.234586 (E_RNA) where: Base-Base interactions energy: -158.472 where: short stacking energy: -71.201 Base-Backbone interact. energy: -0.744 local terms energy: -81.075704 where: bonds (distance) C4'-P energy: -9.097 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -20.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -189.205062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.205062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.205062 (E_RNA) where: Base-Base interactions energy: -119.951 where: short stacking energy: -55.459 Base-Backbone interact. energy: -0.257 local terms energy: -70.279112 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -7.806 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: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -90.681260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.681260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.681260 (E_RNA) where: Base-Base interactions energy: -33.417 where: short stacking energy: -24.155 Base-Backbone interact. energy: -0.262 local terms energy: -57.002175 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -6.659 tors. eta vs tors. theta energy: -0.096 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: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -300.680081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.680081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.680081 (E_RNA) where: Base-Base interactions energy: -198.387 where: short stacking energy: -83.254 Base-Backbone interact. energy: -1.533 local terms energy: -100.759874 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -19.349 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: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -312.960945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.960945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.960945 (E_RNA) where: Base-Base interactions energy: -221.195 where: short stacking energy: -90.913 Base-Backbone interact. energy: -0.854 local terms energy: -91.744009 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -274.313376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.313376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.313376 (E_RNA) where: Base-Base interactions energy: -178.026 where: short stacking energy: -72.676 Base-Backbone interact. energy: -0.348 local terms energy: -95.939553 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -20.382 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: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -258.868530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.868530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.868530 (E_RNA) where: Base-Base interactions energy: -168.975 where: short stacking energy: -75.323 Base-Backbone interact. energy: -0.253 local terms energy: -89.640650 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -21.437 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: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -271.066820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.066820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.066820 (E_RNA) where: Base-Base interactions energy: -188.151 where: short stacking energy: -77.150 Base-Backbone interact. energy: -0.149 local terms energy: -83.218108 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -18.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -253.201862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.201862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.201862 (E_RNA) where: Base-Base interactions energy: -174.584 where: short stacking energy: -75.606 Base-Backbone interact. energy: -0.624 local terms energy: -77.994410 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -17.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -234.192209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.192209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.192209 (E_RNA) where: Base-Base interactions energy: -157.166 where: short stacking energy: -75.413 Base-Backbone interact. energy: 0.795 local terms energy: -78.287414 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -16.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -230.999843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.999843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.999843 (E_RNA) where: Base-Base interactions energy: -150.659 where: short stacking energy: -76.538 Base-Backbone interact. energy: 0.005 local terms energy: -80.345583 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -19.761 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: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -200.348808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.348808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.348808 (E_RNA) where: Base-Base interactions energy: -133.085 where: short stacking energy: -59.034 Base-Backbone interact. energy: -0.411 local terms energy: -66.852701 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -7.344 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: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -91.239042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.239042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.239042 (E_RNA) where: Base-Base interactions energy: -34.805 where: short stacking energy: -28.916 Base-Backbone interact. energy: 1.385 local terms energy: -57.818979 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -6.379 tors. eta vs tors. theta energy: -6.007 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: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -296.651958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.651958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.651958 (E_RNA) where: Base-Base interactions energy: -196.304 where: short stacking energy: -85.115 Base-Backbone interact. energy: -0.011 local terms energy: -100.337098 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -21.828 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: 2, replica: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -336.243946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.243946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.243946 (E_RNA) where: Base-Base interactions energy: -226.684 where: short stacking energy: -89.801 Base-Backbone interact. energy: -1.034 local terms energy: -108.696299 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -25.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -271.234453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.234453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.234453 (E_RNA) where: Base-Base interactions energy: -181.265 where: short stacking energy: -72.045 Base-Backbone interact. energy: -0.865 local terms energy: -89.104685 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -16.859 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: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -269.496187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.496187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.496187 (E_RNA) where: Base-Base interactions energy: -194.204 where: short stacking energy: -79.043 Base-Backbone interact. energy: -0.207 local terms energy: -75.084737 where: bonds (distance) C4'-P energy: -10.403 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -20.209 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: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -252.867162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.867162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.867162 (E_RNA) where: Base-Base interactions energy: -173.423 where: short stacking energy: -63.742 Base-Backbone interact. energy: -0.205 local terms energy: -79.239490 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -16.294 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: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -239.806007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.806007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.806007 (E_RNA) where: Base-Base interactions energy: -163.112 where: short stacking energy: -68.160 Base-Backbone interact. energy: 0.851 local terms energy: -77.584753 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -8.079 tors. eta vs tors. theta energy: -16.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -240.045532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.045532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.045532 (E_RNA) where: Base-Base interactions energy: -158.862 where: short stacking energy: -67.574 Base-Backbone interact. energy: -0.091 local terms energy: -81.092640 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -16.814 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: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -224.661192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.661192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.661192 (E_RNA) where: Base-Base interactions energy: -144.141 where: short stacking energy: -65.670 Base-Backbone interact. energy: -0.369 local terms energy: -80.569533 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -11.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -237.059127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.059127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.059127 (E_RNA) where: Base-Base interactions energy: -166.356 where: short stacking energy: -75.111 Base-Backbone interact. energy: -0.023 local terms energy: -70.680799 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -9.615 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -18.419 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: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -94.616901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.616901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.616901 (E_RNA) where: Base-Base interactions energy: -40.740 where: short stacking energy: -21.217 Base-Backbone interact. energy: -0.179 local terms energy: -53.698549 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -2.757 tors. eta vs tors. theta energy: -0.696 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: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -341.318684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.318684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.318684 (E_RNA) where: Base-Base interactions energy: -237.471 where: short stacking energy: -101.187 Base-Backbone interact. energy: -0.773 local terms energy: -103.578777 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -26.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -277.173071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.173071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.173071 (E_RNA) where: Base-Base interactions energy: -190.402 where: short stacking energy: -76.365 Base-Backbone interact. energy: 2.321 local terms energy: -89.568355 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -16.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -265.196989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.196989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.196989 (E_RNA) where: Base-Base interactions energy: -184.179 where: short stacking energy: -80.164 Base-Backbone interact. energy: -0.106 local terms energy: -81.293129 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -15.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -264.087098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.087098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.087098 (E_RNA) where: Base-Base interactions energy: -183.613 where: short stacking energy: -78.972 Base-Backbone interact. energy: 0.214 local terms energy: -80.687816 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -20.925 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: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -246.240279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.240279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.240279 (E_RNA) where: Base-Base interactions energy: -166.575 where: short stacking energy: -78.185 Base-Backbone interact. energy: -0.236 local terms energy: -79.429249 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -12.899 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: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -250.666017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.666017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.666017 (E_RNA) where: Base-Base interactions energy: -160.816 where: short stacking energy: -74.444 Base-Backbone interact. energy: 0.261 local terms energy: -90.110618 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -19.155 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: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -239.632362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.632362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.632362 (E_RNA) where: Base-Base interactions energy: -158.407 where: short stacking energy: -75.173 Base-Backbone interact. energy: -0.546 local terms energy: -80.679837 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -9.640 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: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -240.209543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.209543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.209543 (E_RNA) where: Base-Base interactions energy: -172.748 where: short stacking energy: -76.262 Base-Backbone interact. energy: -1.006 local terms energy: -67.159299 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -5.866 tors. eta vs tors. theta energy: -18.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -221.153672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.153672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.153672 (E_RNA) where: Base-Base interactions energy: -144.848 where: short stacking energy: -66.713 Base-Backbone interact. energy: 1.406 local terms energy: -79.452965 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -17.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.742 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -87.686672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.686672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.686672 (E_RNA) where: Base-Base interactions energy: -22.317 where: short stacking energy: -21.315 Base-Backbone interact. energy: -0.214 local terms energy: -65.156169 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: 0.663 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: 1, replica: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -334.411196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.411196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.411196 (E_RNA) where: Base-Base interactions energy: -232.856 where: short stacking energy: -91.429 Base-Backbone interact. energy: -1.404 local terms energy: -100.150944 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -28.259 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: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -269.324753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.324753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.324753 (E_RNA) where: Base-Base interactions energy: -176.386 where: short stacking energy: -80.827 Base-Backbone interact. energy: -0.756 local terms energy: -92.183390 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -23.588 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: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -279.832693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.832693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.832693 (E_RNA) where: Base-Base interactions energy: -178.725 where: short stacking energy: -79.375 Base-Backbone interact. energy: -0.381 local terms energy: -100.726576 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -27.300 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: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -269.419694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.419694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.419694 (E_RNA) where: Base-Base interactions energy: -177.630 where: short stacking energy: -82.921 Base-Backbone interact. energy: -0.225 local terms energy: -91.565305 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -22.713 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: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -250.612770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.612770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.612770 (E_RNA) where: Base-Base interactions energy: -166.121 where: short stacking energy: -69.964 Base-Backbone interact. energy: -0.159 local terms energy: -84.333326 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -14.112 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: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -248.937512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.937512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.937512 (E_RNA) where: Base-Base interactions energy: -173.224 where: short stacking energy: -70.723 Base-Backbone interact. energy: -0.039 local terms energy: -75.943418 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -15.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -238.442201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.442201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.442201 (E_RNA) where: Base-Base interactions energy: -161.398 where: short stacking energy: -69.122 Base-Backbone interact. energy: -0.313 local terms energy: -76.731468 where: bonds (distance) C4'-P energy: -11.427 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -15.481 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: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -226.873558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.873558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.873558 (E_RNA) where: Base-Base interactions energy: -148.202 where: short stacking energy: -62.008 Base-Backbone interact. energy: -0.125 local terms energy: -78.547177 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -13.834 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: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -228.848051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.848051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.848051 (E_RNA) where: Base-Base interactions energy: -162.544 where: short stacking energy: -63.734 Base-Backbone interact. energy: -0.193 local terms energy: -66.110436 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -9.334 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -12.029 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: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -82.488669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.488669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.488669 (E_RNA) where: Base-Base interactions energy: -26.740 where: short stacking energy: -24.638 Base-Backbone interact. energy: -0.176 local terms energy: -55.572027 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: 0.231 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: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -345.501280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.501280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.501280 (E_RNA) where: Base-Base interactions energy: -244.407 where: short stacking energy: -99.127 Base-Backbone interact. energy: -0.532 local terms energy: -102.356016 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -28.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.793 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -272.440207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.440207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.440207 (E_RNA) where: Base-Base interactions energy: -175.465 where: short stacking energy: -90.127 Base-Backbone interact. energy: -0.113 local terms energy: -96.861353 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -22.559 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: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -287.634118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.634118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.634118 (E_RNA) where: Base-Base interactions energy: -187.526 where: short stacking energy: -67.941 Base-Backbone interact. energy: -0.281 local terms energy: -100.292761 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -20.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -255.571163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.571163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.571163 (E_RNA) where: Base-Base interactions energy: -160.633 where: short stacking energy: -71.599 Base-Backbone interact. energy: -0.033 local terms energy: -94.905475 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -17.883 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: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -248.049377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.049377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.049377 (E_RNA) where: Base-Base interactions energy: -159.382 where: short stacking energy: -68.966 Base-Backbone interact. energy: -0.427 local terms energy: -88.240211 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -15.135 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: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -244.771762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.771762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.771762 (E_RNA) where: Base-Base interactions energy: -162.990 where: short stacking energy: -72.181 Base-Backbone interact. energy: -0.235 local terms energy: -81.547584 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -16.887 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: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -261.188775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.188775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.188775 (E_RNA) where: Base-Base interactions energy: -177.517 where: short stacking energy: -71.495 Base-Backbone interact. energy: 3.043 local terms energy: -86.779438 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -18.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -233.971774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.971774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.971774 (E_RNA) where: Base-Base interactions energy: -157.641 where: short stacking energy: -61.368 Base-Backbone interact. energy: -0.099 local terms energy: -76.232096 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -15.080 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: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -227.925535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.925535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.925535 (E_RNA) where: Base-Base interactions energy: -150.147 where: short stacking energy: -68.887 Base-Backbone interact. energy: -0.125 local terms energy: -77.653451 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -18.244 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: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -92.238509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.238509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.238509 (E_RNA) where: Base-Base interactions energy: -36.561 where: short stacking energy: -22.174 Base-Backbone interact. energy: 0.707 local terms energy: -56.385152 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -13.216 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: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -336.559586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.559586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.559586 (E_RNA) where: Base-Base interactions energy: -229.280 where: short stacking energy: -89.930 Base-Backbone interact. energy: -0.264 local terms energy: -107.330206 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -25.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -283.819445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.819445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.819445 (E_RNA) where: Base-Base interactions energy: -189.344 where: short stacking energy: -82.565 Base-Backbone interact. energy: -0.325 local terms energy: -94.669749 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -23.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -276.874033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.874033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.874033 (E_RNA) where: Base-Base interactions energy: -180.858 where: short stacking energy: -91.914 Base-Backbone interact. energy: -0.159 local terms energy: -95.857206 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -23.460 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: 167 Temperature: 1.050000 Total energy: -253.725668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.725668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.725668 (E_RNA) where: Base-Base interactions energy: -159.922 where: short stacking energy: -69.217 Base-Backbone interact. energy: -0.079 local terms energy: -93.724478 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -19.898 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: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -225.678246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.678246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.678246 (E_RNA) where: Base-Base interactions energy: -144.961 where: short stacking energy: -69.890 Base-Backbone interact. energy: -0.062 local terms energy: -80.706857 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -16.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -236.839210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.839210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.839210 (E_RNA) where: Base-Base interactions energy: -151.495 where: short stacking energy: -74.728 Base-Backbone interact. energy: -0.012 local terms energy: -85.331816 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -8.375 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: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -227.403755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.403755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.403755 (E_RNA) where: Base-Base interactions energy: -145.171 where: short stacking energy: -64.020 Base-Backbone interact. energy: 0.846 local terms energy: -83.078742 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -16.305 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: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -232.219068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.219068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.219068 (E_RNA) where: Base-Base interactions energy: -149.661 where: short stacking energy: -61.144 Base-Backbone interact. energy: 0.720 local terms energy: -83.594913 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -15.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -215.403765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.403765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.403765 (E_RNA) where: Base-Base interactions energy: -145.736 where: short stacking energy: -56.988 Base-Backbone interact. energy: -0.156 local terms energy: -70.872955 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -12.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -91.633146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.633146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.633146 (E_RNA) where: Base-Base interactions energy: -31.505 where: short stacking energy: -26.438 Base-Backbone interact. energy: -0.089 local terms energy: -60.645448 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -5.673 tors. eta vs tors. theta energy: -3.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -279.057946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.057946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.057946 (E_RNA) where: Base-Base interactions energy: -179.697 where: short stacking energy: -89.295 Base-Backbone interact. energy: -0.128 local terms energy: -99.232987 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -24.506 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: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -336.932574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.932574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.932574 (E_RNA) where: Base-Base interactions energy: -237.542 where: short stacking energy: -97.723 Base-Backbone interact. energy: -1.176 local terms energy: -99.090799 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -26.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -259.959634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.959634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.959634 (E_RNA) where: Base-Base interactions energy: -173.049 where: short stacking energy: -83.463 Base-Backbone interact. energy: -0.058 local terms energy: -86.852495 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -21.860 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: 168 Temperature: 1.050000 Total energy: -266.450500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.450500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.450500 (E_RNA) where: Base-Base interactions energy: -184.294 where: short stacking energy: -73.609 Base-Backbone interact. energy: -0.091 local terms energy: -82.065125 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -16.383 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: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -257.808070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.808070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.808070 (E_RNA) where: Base-Base interactions energy: -182.863 where: short stacking energy: -74.465 Base-Backbone interact. energy: -0.506 local terms energy: -74.439747 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -11.411 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -20.549 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: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -239.398432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.398432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.398432 (E_RNA) where: Base-Base interactions energy: -154.020 where: short stacking energy: -62.861 Base-Backbone interact. energy: -0.064 local terms energy: -85.313940 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -16.178 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: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -239.816582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.816582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.816582 (E_RNA) where: Base-Base interactions energy: -163.546 where: short stacking energy: -70.889 Base-Backbone interact. energy: -0.127 local terms energy: -79.226997 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -16.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -238.005828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.005828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.005828 (E_RNA) where: Base-Base interactions energy: -153.304 where: short stacking energy: -70.828 Base-Backbone interact. energy: -0.033 local terms energy: -84.668139 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -19.203 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: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -189.971537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.971537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.971537 (E_RNA) where: Base-Base interactions energy: -127.858 where: short stacking energy: -45.844 Base-Backbone interact. energy: -0.043 local terms energy: -62.070638 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -11.798 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -12.225 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: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -84.383339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.383339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.383339 (E_RNA) where: Base-Base interactions energy: -26.360 where: short stacking energy: -20.787 Base-Backbone interact. energy: -0.444 local terms energy: -57.856703 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: 3.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -269.377833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.377833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.377833 (E_RNA) where: Base-Base interactions energy: -178.242 where: short stacking energy: -79.951 Base-Backbone interact. energy: -0.643 local terms energy: -90.492468 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -13.983 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: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -328.238461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.238461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.238461 (E_RNA) where: Base-Base interactions energy: -232.648 where: short stacking energy: -88.604 Base-Backbone interact. energy: -0.556 local terms energy: -95.033847 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -27.122 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: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -270.992829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.992829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.992829 (E_RNA) where: Base-Base interactions energy: -177.453 where: short stacking energy: -79.565 Base-Backbone interact. energy: -0.439 local terms energy: -93.969838 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -9.912 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: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -291.164614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.164614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.164614 (E_RNA) where: Base-Base interactions energy: -204.593 where: short stacking energy: -82.462 Base-Backbone interact. energy: -0.108 local terms energy: -86.462706 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -17.314 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: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -247.375665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.375665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.375665 (E_RNA) where: Base-Base interactions energy: -159.792 where: short stacking energy: -75.573 Base-Backbone interact. energy: -0.067 local terms energy: -88.108510 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -20.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -243.140155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.140155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.140155 (E_RNA) where: Base-Base interactions energy: -163.525 where: short stacking energy: -76.085 Base-Backbone interact. energy: -0.218 local terms energy: -79.397370 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -8.978 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: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -227.939528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.939528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.939528 (E_RNA) where: Base-Base interactions energy: -160.014 where: short stacking energy: -65.781 Base-Backbone interact. energy: 1.047 local terms energy: -68.973418 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -13.725 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: -9.719 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: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -222.184173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.184173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.184173 (E_RNA) where: Base-Base interactions energy: -147.713 where: short stacking energy: -57.232 Base-Backbone interact. energy: -0.357 local terms energy: -74.114118 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -12.821 flat angles P-C4'-P energy: -9.457 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: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -219.574127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.574127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.574127 (E_RNA) where: Base-Base interactions energy: -145.361 where: short stacking energy: -60.063 Base-Backbone interact. energy: -0.632 local terms energy: -73.974643 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -11.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -104.051874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.051874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.051874 (E_RNA) where: Base-Base interactions energy: -40.641 where: short stacking energy: -33.244 Base-Backbone interact. energy: -0.582 local terms energy: -64.069477 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -11.923 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -5.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -323.319406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.319406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.319406 (E_RNA) where: Base-Base interactions energy: -233.345 where: short stacking energy: -90.936 Base-Backbone interact. energy: -0.732 local terms energy: -89.252364 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -25.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -278.492647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.492647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.492647 (E_RNA) where: Base-Base interactions energy: -183.370 where: short stacking energy: -92.547 Base-Backbone interact. energy: 0.016 local terms energy: -95.138489 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -28.538 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: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -289.131081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.131081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.131081 (E_RNA) where: Base-Base interactions energy: -188.768 where: short stacking energy: -80.292 Base-Backbone interact. energy: -0.453 local terms energy: -99.910065 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -20.973 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: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -267.093921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.093921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.093921 (E_RNA) where: Base-Base interactions energy: -179.451 where: short stacking energy: -71.567 Base-Backbone interact. energy: -0.127 local terms energy: -87.537292 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -16.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -271.001638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.001638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.001638 (E_RNA) where: Base-Base interactions energy: -193.044 where: short stacking energy: -72.963 Base-Backbone interact. energy: -0.097 local terms energy: -78.405274 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -11.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -240.760979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.760979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.760979 (E_RNA) where: Base-Base interactions energy: -152.233 where: short stacking energy: -68.063 Base-Backbone interact. energy: 0.096 local terms energy: -88.624044 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -21.477 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: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -232.069027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.069027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.069027 (E_RNA) where: Base-Base interactions energy: -155.009 where: short stacking energy: -70.364 Base-Backbone interact. energy: -0.130 local terms energy: -76.930164 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -12.060 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: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -234.165176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.165176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.165176 (E_RNA) where: Base-Base interactions energy: -148.434 where: short stacking energy: -63.760 Base-Backbone interact. energy: -0.313 local terms energy: -86.275360 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -20.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -220.592457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.592457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.592457 (E_RNA) where: Base-Base interactions energy: -146.130 where: short stacking energy: -55.999 Base-Backbone interact. energy: -0.284 local terms energy: -75.447123 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -10.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -91.970754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.970754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.970754 (E_RNA) where: Base-Base interactions energy: -34.358 where: short stacking energy: -27.797 Base-Backbone interact. energy: 2.015 local terms energy: -59.804458 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -13.195 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -0.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -327.703689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.703689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.703689 (E_RNA) where: Base-Base interactions energy: -233.063 where: short stacking energy: -92.781 Base-Backbone interact. energy: -0.699 local terms energy: -95.518020 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -25.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -306.234976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.234976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.234976 (E_RNA) where: Base-Base interactions energy: -205.651 where: short stacking energy: -80.983 Base-Backbone interact. energy: 0.137 local terms energy: -100.720308 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -26.953 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: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -283.890342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.890342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.890342 (E_RNA) where: Base-Base interactions energy: -190.907 where: short stacking energy: -87.998 Base-Backbone interact. energy: -0.004 local terms energy: -92.978760 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -23.321 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: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -288.147506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.147506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.147506 (E_RNA) where: Base-Base interactions energy: -194.214 where: short stacking energy: -80.989 Base-Backbone interact. energy: -3.994 local terms energy: -89.939368 where: bonds (distance) C4'-P energy: -12.866 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -23.104 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: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -247.329154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.329154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.329154 (E_RNA) where: Base-Base interactions energy: -164.786 where: short stacking energy: -74.368 Base-Backbone interact. energy: -0.069 local terms energy: -84.377643 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -18.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.903 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -243.049173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.049173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.049173 (E_RNA) where: Base-Base interactions energy: -163.299 where: short stacking energy: -67.628 Base-Backbone interact. energy: -0.197 local terms energy: -79.552920 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -15.285 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: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -237.340595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.340595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.340595 (E_RNA) where: Base-Base interactions energy: -160.247 where: short stacking energy: -66.191 Base-Backbone interact. energy: -0.642 local terms energy: -76.451516 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -9.595 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: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -216.106288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.106288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.106288 (E_RNA) where: Base-Base interactions energy: -145.916 where: short stacking energy: -59.896 Base-Backbone interact. energy: -0.545 local terms energy: -69.645007 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -9.382 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: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -242.883687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.883687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.883687 (E_RNA) where: Base-Base interactions energy: -160.200 where: short stacking energy: -78.062 Base-Backbone interact. energy: -0.026 local terms energy: -82.657466 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -18.442 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: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -103.463920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.463920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.463920 (E_RNA) where: Base-Base interactions energy: -42.174 where: short stacking energy: -21.103 Base-Backbone interact. energy: -0.015 local terms energy: -61.275048 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -5.652 tors. eta vs tors. theta energy: -4.388 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: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -314.196600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.196600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.196600 (E_RNA) where: Base-Base interactions energy: -211.661 where: short stacking energy: -91.821 Base-Backbone interact. energy: -0.270 local terms energy: -102.265063 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -27.907 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: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -325.684292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.684292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.684292 (E_RNA) where: Base-Base interactions energy: -228.927 where: short stacking energy: -92.938 Base-Backbone interact. energy: -0.904 local terms energy: -97.005039 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -26.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -287.134499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.134499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.134499 (E_RNA) where: Base-Base interactions energy: -186.383 where: short stacking energy: -74.778 Base-Backbone interact. energy: -1.197 local terms energy: -99.555176 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -20.861 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: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -278.366379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.366379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.366379 (E_RNA) where: Base-Base interactions energy: -190.656 where: short stacking energy: -84.311 Base-Backbone interact. energy: 0.920 local terms energy: -88.765250 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -20.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -250.477346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.477346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.477346 (E_RNA) where: Base-Base interactions energy: -165.714 where: short stacking energy: -78.824 Base-Backbone interact. energy: -0.145 local terms energy: -84.872484 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -9.763 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: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -256.301216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.301216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.301216 (E_RNA) where: Base-Base interactions energy: -168.050 where: short stacking energy: -73.298 Base-Backbone interact. energy: -0.094 local terms energy: -88.157411 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -17.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -229.084288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.084288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.084288 (E_RNA) where: Base-Base interactions energy: -159.188 where: short stacking energy: -60.559 Base-Backbone interact. energy: 1.033 local terms energy: -70.946514 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -11.254 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -15.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -222.626846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.626846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.626846 (E_RNA) where: Base-Base interactions energy: -149.064 where: short stacking energy: -58.194 Base-Backbone interact. energy: -1.427 local terms energy: -72.135751 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -13.649 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: 9, replica: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -228.455242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.455242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.455242 (E_RNA) where: Base-Base interactions energy: -156.003 where: short stacking energy: -73.277 Base-Backbone interact. energy: -0.304 local terms energy: -72.148405 where: bonds (distance) C4'-P energy: -10.892 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -16.827 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: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -129.065369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.065369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.065369 (E_RNA) where: Base-Base interactions energy: -65.560 where: short stacking energy: -36.499 Base-Backbone interact. energy: -0.354 local terms energy: -63.152080 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -2.322 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: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -306.361858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.361858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.361858 (E_RNA) where: Base-Base interactions energy: -203.249 where: short stacking energy: -89.007 Base-Backbone interact. energy: -0.110 local terms energy: -103.002793 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -22.734 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: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -333.006550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.006550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.006550 (E_RNA) where: Base-Base interactions energy: -234.001 where: short stacking energy: -90.138 Base-Backbone interact. energy: -1.102 local terms energy: -98.009894 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -27.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -268.699759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.699759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.699759 (E_RNA) where: Base-Base interactions energy: -189.387 where: short stacking energy: -78.105 Base-Backbone interact. energy: -0.078 local terms energy: -79.235235 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -18.218 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: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -267.265818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.265818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.265818 (E_RNA) where: Base-Base interactions energy: -177.736 where: short stacking energy: -79.776 Base-Backbone interact. energy: -0.129 local terms energy: -89.400247 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -12.677 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -21.663 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: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -264.106476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.106476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.106476 (E_RNA) where: Base-Base interactions energy: -181.845 where: short stacking energy: -80.560 Base-Backbone interact. energy: -0.805 local terms energy: -81.456231 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -15.342 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: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -240.176475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.176475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.176475 (E_RNA) where: Base-Base interactions energy: -154.934 where: short stacking energy: -73.535 Base-Backbone interact. energy: -0.681 local terms energy: -85.994820 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -15.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -240.262762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.262762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.262762 (E_RNA) where: Base-Base interactions energy: -161.074 where: short stacking energy: -64.364 Base-Backbone interact. energy: 0.113 local terms energy: -79.302190 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -16.634 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: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -235.894012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.894012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.894012 (E_RNA) where: Base-Base interactions energy: -160.120 where: short stacking energy: -66.921 Base-Backbone interact. energy: -0.991 local terms energy: -75.589322 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -11.908 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -16.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -215.137758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.137758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.137758 (E_RNA) where: Base-Base interactions energy: -143.051 where: short stacking energy: -58.947 Base-Backbone interact. energy: 1.042 local terms energy: -73.146700 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -9.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -83.193450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.193450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.193450 (E_RNA) where: Base-Base interactions energy: -23.413 where: short stacking energy: -18.075 Base-Backbone interact. energy: -1.443 local terms energy: -58.337767 where: bonds (distance) C4'-P energy: -10.990 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -11.770 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -1.540 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: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -328.958883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.958883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.958883 (E_RNA) where: Base-Base interactions energy: -227.297 where: short stacking energy: -89.794 Base-Backbone interact. energy: -0.283 local terms energy: -101.429501 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -312.531852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.531852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.531852 (E_RNA) where: Base-Base interactions energy: -212.661 where: short stacking energy: -92.190 Base-Backbone interact. energy: -0.349 local terms energy: -99.521901 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -23.320 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: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -258.945505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.945505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.945505 (E_RNA) where: Base-Base interactions energy: -180.501 where: short stacking energy: -73.946 Base-Backbone interact. energy: -0.266 local terms energy: -78.178270 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -13.877 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: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -252.679783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.679783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.679783 (E_RNA) where: Base-Base interactions energy: -161.483 where: short stacking energy: -75.376 Base-Backbone interact. energy: -0.174 local terms energy: -91.022588 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -18.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -272.858405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.858405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.858405 (E_RNA) where: Base-Base interactions energy: -186.276 where: short stacking energy: -86.362 Base-Backbone interact. energy: -0.801 local terms energy: -87.078867 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -19.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -256.755703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.755703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.755703 (E_RNA) where: Base-Base interactions energy: -180.196 where: short stacking energy: -71.520 Base-Backbone interact. energy: -0.334 local terms energy: -76.225683 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -13.350 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: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -238.829481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.829481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.829481 (E_RNA) where: Base-Base interactions energy: -158.283 where: short stacking energy: -67.958 Base-Backbone interact. energy: 0.244 local terms energy: -80.900317 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -17.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -231.200289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.200289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.200289 (E_RNA) where: Base-Base interactions energy: -155.193 where: short stacking energy: -69.545 Base-Backbone interact. energy: -0.676 local terms energy: -75.824439 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -15.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -233.840933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.840933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.840933 (E_RNA) where: Base-Base interactions energy: -158.810 where: short stacking energy: -77.854 Base-Backbone interact. energy: 0.397 local terms energy: -75.427916 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -13.694 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: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -87.495036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.495036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.495036 (E_RNA) where: Base-Base interactions energy: -26.439 where: short stacking energy: -26.439 Base-Backbone interact. energy: -0.279 local terms energy: -60.954914 where: bonds (distance) C4'-P energy: -10.219 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -0.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -342.539178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.539178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.539178 (E_RNA) where: Base-Base interactions energy: -244.016 where: short stacking energy: -96.036 Base-Backbone interact. energy: -0.745 local terms energy: -98.985048 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -28.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -301.182288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.182288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.182288 (E_RNA) where: Base-Base interactions energy: -202.597 where: short stacking energy: -76.602 Base-Backbone interact. energy: -0.164 local terms energy: -98.421284 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -19.487 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: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -269.444575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.444575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.444575 (E_RNA) where: Base-Base interactions energy: -180.302 where: short stacking energy: -88.876 Base-Backbone interact. energy: 0.773 local terms energy: -90.953174 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -22.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -268.318573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.318573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.318573 (E_RNA) where: Base-Base interactions energy: -184.365 where: short stacking energy: -78.006 Base-Backbone interact. energy: -0.189 local terms energy: -83.763885 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -20.708 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: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -251.036456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.036456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.036456 (E_RNA) where: Base-Base interactions energy: -162.333 where: short stacking energy: -73.957 Base-Backbone interact. energy: -0.033 local terms energy: -91.519840 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.850 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -237.230878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.230878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.230878 (E_RNA) where: Base-Base interactions energy: -152.484 where: short stacking energy: -72.627 Base-Backbone interact. energy: -0.972 local terms energy: -85.066960 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -13.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -255.091019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.091019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.091019 (E_RNA) where: Base-Base interactions energy: -166.390 where: short stacking energy: -75.238 Base-Backbone interact. energy: -0.063 local terms energy: -88.637737 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -18.728 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: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -232.858555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.858555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.858555 (E_RNA) where: Base-Base interactions energy: -160.970 where: short stacking energy: -71.934 Base-Backbone interact. energy: -0.213 local terms energy: -71.674985 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -13.769 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -13.177 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: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -219.923887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.923887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.923887 (E_RNA) where: Base-Base interactions energy: -143.734 where: short stacking energy: -56.167 Base-Backbone interact. energy: -0.169 local terms energy: -76.021362 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -9.345 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: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -95.481980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.481980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.481980 (E_RNA) where: Base-Base interactions energy: -31.607 where: short stacking energy: -30.718 Base-Backbone interact. energy: -0.169 local terms energy: -65.746122 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -1.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -343.183947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.183947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.183947 (E_RNA) where: Base-Base interactions energy: -238.204 where: short stacking energy: -94.862 Base-Backbone interact. energy: -0.966 local terms energy: -104.014486 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -28.420 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: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -312.407924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.407924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.407924 (E_RNA) where: Base-Base interactions energy: -212.307 where: short stacking energy: -86.481 Base-Backbone interact. energy: 0.231 local terms energy: -100.770742 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -23.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -271.336619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.336619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.336619 (E_RNA) where: Base-Base interactions energy: -184.098 where: short stacking energy: -76.378 Base-Backbone interact. energy: 0.663 local terms energy: -88.863603 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -21.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -247.965990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.965990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.965990 (E_RNA) where: Base-Base interactions energy: -167.063 where: short stacking energy: -76.944 Base-Backbone interact. energy: -0.035 local terms energy: -81.337585 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: -19.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -250.581820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.581820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.581820 (E_RNA) where: Base-Base interactions energy: -170.917 where: short stacking energy: -78.660 Base-Backbone interact. energy: -0.428 local terms energy: -82.813756 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -15.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.577 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -244.629255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.629255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.629255 (E_RNA) where: Base-Base interactions energy: -165.095 where: short stacking energy: -69.495 Base-Backbone interact. energy: -0.482 local terms energy: -79.930044 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -14.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -242.270465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.270465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.270465 (E_RNA) where: Base-Base interactions energy: -158.497 where: short stacking energy: -70.569 Base-Backbone interact. energy: -0.279 local terms energy: -85.833554 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -12.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.339 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -225.352069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.352069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.352069 (E_RNA) where: Base-Base interactions energy: -143.013 where: short stacking energy: -65.377 Base-Backbone interact. energy: -0.430 local terms energy: -83.381885 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -15.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -233.556978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.556978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.556978 (E_RNA) where: Base-Base interactions energy: -150.192 where: short stacking energy: -67.604 Base-Backbone interact. energy: -0.305 local terms energy: -83.433173 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -17.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -103.382800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.382800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.382800 (E_RNA) where: Base-Base interactions energy: -39.210 where: short stacking energy: -30.526 Base-Backbone interact. energy: -0.180 local terms energy: -65.309653 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -0.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -330.331932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.331932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.331932 (E_RNA) where: Base-Base interactions energy: -228.916 where: short stacking energy: -98.228 Base-Backbone interact. energy: -0.693 local terms energy: -100.778434 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -28.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -314.383830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.383830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.383830 (E_RNA) where: Base-Base interactions energy: -214.494 where: short stacking energy: -91.900 Base-Backbone interact. energy: -0.081 local terms energy: -99.808141 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -20.597 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: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -278.811365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.811365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.811365 (E_RNA) where: Base-Base interactions energy: -187.382 where: short stacking energy: -79.939 Base-Backbone interact. energy: -0.825 local terms energy: -90.604648 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -21.477 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: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -259.503817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.503817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.503817 (E_RNA) where: Base-Base interactions energy: -171.607 where: short stacking energy: -81.479 Base-Backbone interact. energy: -0.490 local terms energy: -87.406959 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -16.619 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: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -251.877939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.877939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.877939 (E_RNA) where: Base-Base interactions energy: -166.690 where: short stacking energy: -67.460 Base-Backbone interact. energy: -0.239 local terms energy: -84.948633 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -12.131 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -18.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -237.398921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.398921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.398921 (E_RNA) where: Base-Base interactions energy: -153.841 where: short stacking energy: -61.908 Base-Backbone interact. energy: -1.061 local terms energy: -82.764826 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -14.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -243.163832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.163832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.163832 (E_RNA) where: Base-Base interactions energy: -166.856 where: short stacking energy: -76.592 Base-Backbone interact. energy: -0.136 local terms energy: -76.997784 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -17.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -234.794796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.794796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.794796 (E_RNA) where: Base-Base interactions energy: -169.458 where: short stacking energy: -74.063 Base-Backbone interact. energy: -0.090 local terms energy: -66.999123 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -15.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.753 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -215.869250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.869250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.869250 (E_RNA) where: Base-Base interactions energy: -145.966 where: short stacking energy: -65.711 Base-Backbone interact. energy: -0.169 local terms energy: -70.343755 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -12.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -97.307172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.307172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.307172 (E_RNA) where: Base-Base interactions energy: -44.244 where: short stacking energy: -22.482 Base-Backbone interact. energy: -0.477 local terms energy: -53.193299 where: bonds (distance) C4'-P energy: -10.037 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: 1.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -326.791551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.791551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.791551 (E_RNA) where: Base-Base interactions energy: -225.869 where: short stacking energy: -93.642 Base-Backbone interact. energy: 0.197 local terms energy: -101.119823 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -28.248 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: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -302.116088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.116088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.116088 (E_RNA) where: Base-Base interactions energy: -209.942 where: short stacking energy: -78.182 Base-Backbone interact. energy: -0.121 local terms energy: -92.052771 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -20.722 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: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -277.868936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.868936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.868936 (E_RNA) where: Base-Base interactions energy: -185.739 where: short stacking energy: -83.699 Base-Backbone interact. energy: -0.100 local terms energy: -93.088554 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -22.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -277.595552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.595552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.595552 (E_RNA) where: Base-Base interactions energy: -187.694 where: short stacking energy: -87.396 Base-Backbone interact. energy: -0.289 local terms energy: -89.612477 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -19.825 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: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -241.757361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.757361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.757361 (E_RNA) where: Base-Base interactions energy: -158.086 where: short stacking energy: -71.895 Base-Backbone interact. energy: -0.095 local terms energy: -84.992826 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -16.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -235.112215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.112215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.112215 (E_RNA) where: Base-Base interactions energy: -156.654 where: short stacking energy: -67.320 Base-Backbone interact. energy: -0.714 local terms energy: -79.224054 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -10.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -239.577667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.577667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.577667 (E_RNA) where: Base-Base interactions energy: -165.758 where: short stacking energy: -72.145 Base-Backbone interact. energy: 0.134 local terms energy: -73.953400 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -12.542 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -13.554 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: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -240.466777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.466777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.466777 (E_RNA) where: Base-Base interactions energy: -158.545 where: short stacking energy: -68.004 Base-Backbone interact. energy: -0.501 local terms energy: -81.420772 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -13.825 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: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -209.470600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.470600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.470600 (E_RNA) where: Base-Base interactions energy: -147.911 where: short stacking energy: -62.354 Base-Backbone interact. energy: -0.374 local terms energy: -64.121098 where: bonds (distance) C4'-P energy: -11.937 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -13.428 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -9.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.935 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -88.858967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.858967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.858967 (E_RNA) where: Base-Base interactions energy: -31.020 where: short stacking energy: -13.656 Base-Backbone interact. energy: -0.743 local terms energy: -57.096091 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -11.312 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: 2.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -324.562968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.562968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.562968 (E_RNA) where: Base-Base interactions energy: -227.375 where: short stacking energy: -88.262 Base-Backbone interact. energy: -0.657 local terms energy: -97.501945 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -22.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -298.051353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.051353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.051353 (E_RNA) where: Base-Base interactions energy: -208.377 where: short stacking energy: -87.803 Base-Backbone interact. energy: -1.823 local terms energy: -87.851368 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -16.939 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: 179 Temperature: 1.000000 Total energy: -273.503486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.503486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.503486 (E_RNA) where: Base-Base interactions energy: -184.717 where: short stacking energy: -77.186 Base-Backbone interact. energy: -0.129 local terms energy: -88.890752 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -21.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -259.741470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.741470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.741470 (E_RNA) where: Base-Base interactions energy: -162.392 where: short stacking energy: -72.708 Base-Backbone interact. energy: -0.016 local terms energy: -97.333953 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -20.197 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: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -255.209519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.209519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.209519 (E_RNA) where: Base-Base interactions energy: -169.257 where: short stacking energy: -79.366 Base-Backbone interact. energy: -0.804 local terms energy: -85.148293 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -19.998 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: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -238.391623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.391623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.391623 (E_RNA) where: Base-Base interactions energy: -162.810 where: short stacking energy: -73.062 Base-Backbone interact. energy: -0.097 local terms energy: -76.641919 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -16.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -234.277114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.277114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.277114 (E_RNA) where: Base-Base interactions energy: -157.485 where: short stacking energy: -63.129 Base-Backbone interact. energy: -0.904 local terms energy: -76.604115 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -10.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -232.702731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.702731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.702731 (E_RNA) where: Base-Base interactions energy: -151.174 where: short stacking energy: -68.609 Base-Backbone interact. energy: -0.382 local terms energy: -81.146410 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -5.082 tors. eta vs tors. theta energy: -17.562 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: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -196.485183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.485183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.485183 (E_RNA) where: Base-Base interactions energy: -129.346 where: short stacking energy: -47.424 Base-Backbone interact. energy: 1.162 local terms energy: -69.004540 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -10.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -93.009077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.009077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.009077 (E_RNA) where: Base-Base interactions energy: -43.659 where: short stacking energy: -29.635 Base-Backbone interact. energy: -0.145 local terms energy: -49.204323 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -5.021 tors. eta vs tors. theta energy: 0.985 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: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -348.389874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.389874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.389874 (E_RNA) where: Base-Base interactions energy: -245.830 where: short stacking energy: -95.983 Base-Backbone interact. energy: -1.054 local terms energy: -101.506568 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -28.886 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: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -303.283266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.283266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.283266 (E_RNA) where: Base-Base interactions energy: -212.118 where: short stacking energy: -88.810 Base-Backbone interact. energy: -0.504 local terms energy: -90.661491 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -23.789 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: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -276.223084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.223084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.223084 (E_RNA) where: Base-Base interactions energy: -190.176 where: short stacking energy: -69.497 Base-Backbone interact. energy: -0.443 local terms energy: -85.685288 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -14.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -279.518499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.518499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.518499 (E_RNA) where: Base-Base interactions energy: -191.104 where: short stacking energy: -79.958 Base-Backbone interact. energy: -0.713 local terms energy: -87.701827 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -19.513 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: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -252.161710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.161710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.161710 (E_RNA) where: Base-Base interactions energy: -166.228 where: short stacking energy: -82.223 Base-Backbone interact. energy: -0.624 local terms energy: -85.309928 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -20.492 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: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -231.908748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.908748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.908748 (E_RNA) where: Base-Base interactions energy: -158.960 where: short stacking energy: -69.694 Base-Backbone interact. energy: -1.982 local terms energy: -71.215273 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -12.731 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -12.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -231.959365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.959365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.959365 (E_RNA) where: Base-Base interactions energy: -152.357 where: short stacking energy: -68.804 Base-Backbone interact. energy: 0.312 local terms energy: -79.913985 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -18.086 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: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -241.386727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.386727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.386727 (E_RNA) where: Base-Base interactions energy: -158.809 where: short stacking energy: -72.004 Base-Backbone interact. energy: -0.026 local terms energy: -82.551461 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -17.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -223.935256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.935256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.935256 (E_RNA) where: Base-Base interactions energy: -149.064 where: short stacking energy: -70.330 Base-Backbone interact. energy: -0.004 local terms energy: -74.867300 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -12.245 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -13.582 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: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -81.760947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.760947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.760947 (E_RNA) where: Base-Base interactions energy: -34.225 where: short stacking energy: -13.494 Base-Backbone interact. energy: 2.134 local terms energy: -49.670722 where: bonds (distance) C4'-P energy: -12.853 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -12.641 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: 3.245 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: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -339.791504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.791504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.791504 (E_RNA) where: Base-Base interactions energy: -238.453 where: short stacking energy: -98.106 Base-Backbone interact. energy: -0.925 local terms energy: -101.061657 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -27.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -300.208105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.208105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.208105 (E_RNA) where: Base-Base interactions energy: -208.068 where: short stacking energy: -81.035 Base-Backbone interact. energy: -0.087 local terms energy: -92.053462 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -21.238 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: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -272.320240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.320240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.320240 (E_RNA) where: Base-Base interactions energy: -183.286 where: short stacking energy: -81.699 Base-Backbone interact. energy: -0.375 local terms energy: -89.211378 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -18.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -275.984388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.984388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.984388 (E_RNA) where: Base-Base interactions energy: -188.916 where: short stacking energy: -76.935 Base-Backbone interact. energy: -0.085 local terms energy: -88.180031 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -18.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -260.043016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.043016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.043016 (E_RNA) where: Base-Base interactions energy: -179.361 where: short stacking energy: -81.038 Base-Backbone interact. energy: -0.830 local terms energy: -79.851593 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -17.445 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: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -235.735562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.735562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.735562 (E_RNA) where: Base-Base interactions energy: -158.693 where: short stacking energy: -67.678 Base-Backbone interact. energy: -0.111 local terms energy: -76.931149 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -18.398 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: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -248.115132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.115132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.115132 (E_RNA) where: Base-Base interactions energy: -163.447 where: short stacking energy: -72.501 Base-Backbone interact. energy: 0.843 local terms energy: -85.511506 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -21.090 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: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -241.913906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.913906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.913906 (E_RNA) where: Base-Base interactions energy: -156.253 where: short stacking energy: -70.019 Base-Backbone interact. energy: -0.025 local terms energy: -85.635308 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -15.794 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: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -229.868865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.868865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.868865 (E_RNA) where: Base-Base interactions energy: -148.116 where: short stacking energy: -57.855 Base-Backbone interact. energy: -0.171 local terms energy: -81.581539 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -15.029 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: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -97.135239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.135239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.135239 (E_RNA) where: Base-Base interactions energy: -52.031 where: short stacking energy: -30.090 Base-Backbone interact. energy: -0.288 local terms energy: -45.492848 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: 3.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -343.856370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.856370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.856370 (E_RNA) where: Base-Base interactions energy: -244.685 where: short stacking energy: -96.593 Base-Backbone interact. energy: -0.516 local terms energy: -98.821484 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -300.423518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.423518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.423518 (E_RNA) where: Base-Base interactions energy: -209.857 where: short stacking energy: -76.512 Base-Backbone interact. energy: -0.491 local terms energy: -90.075847 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -20.457 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: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -282.356436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.356436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.356436 (E_RNA) where: Base-Base interactions energy: -195.499 where: short stacking energy: -79.202 Base-Backbone interact. energy: -0.068 local terms energy: -87.041045 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -20.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -284.009482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.009482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.009482 (E_RNA) where: Base-Base interactions energy: -200.463 where: short stacking energy: -86.921 Base-Backbone interact. energy: -0.978 local terms energy: -82.658646 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -19.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -252.890817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.890817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.890817 (E_RNA) where: Base-Base interactions energy: -166.814 where: short stacking energy: -69.315 Base-Backbone interact. energy: -0.227 local terms energy: -87.277593 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -14.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -228.119367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.119367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.119367 (E_RNA) where: Base-Base interactions energy: -153.779 where: short stacking energy: -66.481 Base-Backbone interact. energy: -0.029 local terms energy: -74.453861 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -7.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -217.570691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.570691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.570691 (E_RNA) where: Base-Base interactions energy: -146.205 where: short stacking energy: -62.575 Base-Backbone interact. energy: 0.290 local terms energy: -72.426217 where: bonds (distance) C4'-P energy: -11.185 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -8.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -236.005488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.005488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.005488 (E_RNA) where: Base-Base interactions energy: -152.498 where: short stacking energy: -66.244 Base-Backbone interact. energy: -0.159 local terms energy: -83.348083 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -15.926 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: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -236.735039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.735039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.735039 (E_RNA) where: Base-Base interactions energy: -154.541 where: short stacking energy: -68.968 Base-Backbone interact. energy: -0.128 local terms energy: -82.066064 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -12.970 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -15.338 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: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -97.105341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.105341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.105341 (E_RNA) where: Base-Base interactions energy: -32.072 where: short stacking energy: -20.111 Base-Backbone interact. energy: -0.203 local terms energy: -64.831097 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -3.546 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: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -349.175064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.175064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.175064 (E_RNA) where: Base-Base interactions energy: -244.490 where: short stacking energy: -97.448 Base-Backbone interact. energy: -1.120 local terms energy: -103.565204 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -28.017 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: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -279.293903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.293903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.293903 (E_RNA) where: Base-Base interactions energy: -184.187 where: short stacking energy: -79.120 Base-Backbone interact. energy: 0.216 local terms energy: -95.322436 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -23.050 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: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -288.848539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.848539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.848539 (E_RNA) where: Base-Base interactions energy: -199.325 where: short stacking energy: -75.437 Base-Backbone interact. energy: -0.072 local terms energy: -89.451806 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -20.267 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: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -293.030490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.030490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.030490 (E_RNA) where: Base-Base interactions energy: -202.734 where: short stacking energy: -92.420 Base-Backbone interact. energy: 0.311 local terms energy: -90.608157 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -20.435 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: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -240.819960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.819960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.819960 (E_RNA) where: Base-Base interactions energy: -155.563 where: short stacking energy: -67.499 Base-Backbone interact. energy: -0.110 local terms energy: -85.146985 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -15.742 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: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -238.466619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.466619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.466619 (E_RNA) where: Base-Base interactions energy: -161.707 where: short stacking energy: -70.114 Base-Backbone interact. energy: -0.135 local terms energy: -77.095268 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -11.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -250.426214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.426214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.426214 (E_RNA) where: Base-Base interactions energy: -169.048 where: short stacking energy: -68.693 Base-Backbone interact. energy: -0.718 local terms energy: -80.659779 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -15.547 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: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -215.866592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.866592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.866592 (E_RNA) where: Base-Base interactions energy: -143.637 where: short stacking energy: -57.902 Base-Backbone interact. energy: 1.799 local terms energy: -74.028676 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -11.555 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: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -217.671402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.671402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.671402 (E_RNA) where: Base-Base interactions energy: -138.807 where: short stacking energy: -66.397 Base-Backbone interact. energy: -0.196 local terms energy: -78.757161 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -12.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -87.497202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.497202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.497202 (E_RNA) where: Base-Base interactions energy: -36.381 where: short stacking energy: -26.128 Base-Backbone interact. energy: -1.058 local terms energy: -50.432238 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -12.679 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: 5.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -343.447267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.447267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.447267 (E_RNA) where: Base-Base interactions energy: -241.711 where: short stacking energy: -97.702 Base-Backbone interact. energy: -0.784 local terms energy: -100.952003 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -28.352 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: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -268.253528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.253528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.253528 (E_RNA) where: Base-Base interactions energy: -170.047 where: short stacking energy: -82.248 Base-Backbone interact. energy: -0.623 local terms energy: -98.069797 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -25.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -278.051466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.051466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.051466 (E_RNA) where: Base-Base interactions energy: -189.512 where: short stacking energy: -71.792 Base-Backbone interact. energy: -0.377 local terms energy: -88.162333 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -15.196 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: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -280.530419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.530419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.530419 (E_RNA) where: Base-Base interactions energy: -191.884 where: short stacking energy: -71.965 Base-Backbone interact. energy: -0.767 local terms energy: -88.377502 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -14.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -267.551596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.551596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.551596 (E_RNA) where: Base-Base interactions energy: -175.970 where: short stacking energy: -76.207 Base-Backbone interact. energy: 0.591 local terms energy: -92.172006 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -17.434 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: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -235.936662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.936662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.936662 (E_RNA) where: Base-Base interactions energy: -157.596 where: short stacking energy: -62.148 Base-Backbone interact. energy: -0.139 local terms energy: -78.201708 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -11.136 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: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -248.546159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.546159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.546159 (E_RNA) where: Base-Base interactions energy: -174.902 where: short stacking energy: -70.686 Base-Backbone interact. energy: -0.155 local terms energy: -73.488953 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -13.431 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -13.215 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: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -190.361178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.361178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.361178 (E_RNA) where: Base-Base interactions energy: -123.190 where: short stacking energy: -56.351 Base-Backbone interact. energy: -0.407 local terms energy: -66.764636 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -11.550 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: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -198.858764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.858764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.858764 (E_RNA) where: Base-Base interactions energy: -125.259 where: short stacking energy: -52.803 Base-Backbone interact. energy: -0.643 local terms energy: -72.955865 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -6.722 tors. eta vs tors. theta energy: -9.741 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: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -89.682766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.682766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.682766 (E_RNA) where: Base-Base interactions energy: -29.745 where: short stacking energy: -29.011 Base-Backbone interact. energy: -0.316 local terms energy: -59.621165 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -3.356 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: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -341.641152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.641152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.641152 (E_RNA) where: Base-Base interactions energy: -238.516 where: short stacking energy: -93.325 Base-Backbone interact. energy: -1.567 local terms energy: -101.558045 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -24.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -290.937248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.937248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.937248 (E_RNA) where: Base-Base interactions energy: -193.673 where: short stacking energy: -79.097 Base-Backbone interact. energy: -0.919 local terms energy: -96.345306 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -22.007 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: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -267.866308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.866308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.866308 (E_RNA) where: Base-Base interactions energy: -171.729 where: short stacking energy: -78.557 Base-Backbone interact. energy: -0.171 local terms energy: -96.429755 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -17.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -282.671416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.671416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.671416 (E_RNA) where: Base-Base interactions energy: -192.962 where: short stacking energy: -83.109 Base-Backbone interact. energy: -0.562 local terms energy: -90.189865 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -19.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -230.704938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.704938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.704938 (E_RNA) where: Base-Base interactions energy: -145.136 where: short stacking energy: -68.012 Base-Backbone interact. energy: -0.104 local terms energy: -86.973519 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -16.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -261.637841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.637841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.637841 (E_RNA) where: Base-Base interactions energy: -175.612 where: short stacking energy: -75.276 Base-Backbone interact. energy: -0.834 local terms energy: -85.192085 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -19.422 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: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -230.144733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.144733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.144733 (E_RNA) where: Base-Base interactions energy: -160.925 where: short stacking energy: -65.783 Base-Backbone interact. energy: 5.883 local terms energy: -75.102763 where: bonds (distance) C4'-P energy: -8.953 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -13.590 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: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -216.312280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.312280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.312280 (E_RNA) where: Base-Base interactions energy: -138.789 where: short stacking energy: -54.694 Base-Backbone interact. energy: 0.162 local terms energy: -77.684996 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -12.476 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: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -218.618150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.618150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.618150 (E_RNA) where: Base-Base interactions energy: -140.769 where: short stacking energy: -53.555 Base-Backbone interact. energy: -1.909 local terms energy: -76.788037 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -7.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -88.767114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.767114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.767114 (E_RNA) where: Base-Base interactions energy: -34.419 where: short stacking energy: -30.499 Base-Backbone interact. energy: -0.427 local terms energy: -53.921178 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: 0.020 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: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -343.978391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.978391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.978391 (E_RNA) where: Base-Base interactions energy: -237.394 where: short stacking energy: -100.538 Base-Backbone interact. energy: -0.962 local terms energy: -105.932889 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -27.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -300.221215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.221215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.221215 (E_RNA) where: Base-Base interactions energy: -205.408 where: short stacking energy: -83.244 Base-Backbone interact. energy: -0.034 local terms energy: -94.780093 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -21.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -311.363599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.363599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.363599 (E_RNA) where: Base-Base interactions energy: -212.513 where: short stacking energy: -89.567 Base-Backbone interact. energy: -2.133 local terms energy: -96.718182 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -21.493 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: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -247.497316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.497316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.497316 (E_RNA) where: Base-Base interactions energy: -168.628 where: short stacking energy: -71.449 Base-Backbone interact. energy: -0.241 local terms energy: -78.628333 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -13.888 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: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -251.118944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.118944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.118944 (E_RNA) where: Base-Base interactions energy: -168.770 where: short stacking energy: -71.530 Base-Backbone interact. energy: -0.582 local terms energy: -82.720841 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -16.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -242.226044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.226044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.226044 (E_RNA) where: Base-Base interactions energy: -162.999 where: short stacking energy: -67.750 Base-Backbone interact. energy: -0.332 local terms energy: -78.894636 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -14.834 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: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -235.539812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.539812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.539812 (E_RNA) where: Base-Base interactions energy: -147.998 where: short stacking energy: -67.920 Base-Backbone interact. energy: -0.350 local terms energy: -87.191601 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -23.109 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: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -213.966820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.966820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.966820 (E_RNA) where: Base-Base interactions energy: -145.283 where: short stacking energy: -67.310 Base-Backbone interact. energy: -0.152 local terms energy: -68.531943 where: bonds (distance) C4'-P energy: -11.062 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -9.111 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: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -214.880620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.880620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.880620 (E_RNA) where: Base-Base interactions energy: -147.079 where: short stacking energy: -50.170 Base-Backbone interact. energy: 0.012 local terms energy: -68.798705 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -9.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -104.294634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.294634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.294634 (E_RNA) where: Base-Base interactions energy: -50.098 where: short stacking energy: -29.800 Base-Backbone interact. energy: -0.251 local terms energy: -53.945845 where: bonds (distance) C4'-P energy: -11.731 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: 0.326 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: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -343.998550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.998550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.998550 (E_RNA) where: Base-Base interactions energy: -239.705 where: short stacking energy: -98.945 Base-Backbone interact. energy: -0.829 local terms energy: -103.769769 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -28.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -304.352153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.352153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.352153 (E_RNA) where: Base-Base interactions energy: -211.201 where: short stacking energy: -83.690 Base-Backbone interact. energy: -0.376 local terms energy: -92.775106 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -17.101 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: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -301.334372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.334372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.334372 (E_RNA) where: Base-Base interactions energy: -200.374 where: short stacking energy: -84.194 Base-Backbone interact. energy: -0.679 local terms energy: -100.280985 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -25.139 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: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -256.236910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.236910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.236910 (E_RNA) where: Base-Base interactions energy: -177.094 where: short stacking energy: -73.242 Base-Backbone interact. energy: -0.641 local terms energy: -78.502421 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -13.928 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: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -256.226525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.226525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.226525 (E_RNA) where: Base-Base interactions energy: -172.006 where: short stacking energy: -73.486 Base-Backbone interact. energy: -0.784 local terms energy: -83.436550 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -16.268 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: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -248.174635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.174635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.174635 (E_RNA) where: Base-Base interactions energy: -164.233 where: short stacking energy: -69.524 Base-Backbone interact. energy: -0.166 local terms energy: -83.775684 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -22.484 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: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -256.757651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.757651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.757651 (E_RNA) where: Base-Base interactions energy: -169.424 where: short stacking energy: -72.553 Base-Backbone interact. energy: 0.436 local terms energy: -87.769620 where: bonds (distance) C4'-P energy: -11.907 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -20.089 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: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -226.013184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.013184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.013184 (E_RNA) where: Base-Base interactions energy: -142.409 where: short stacking energy: -62.598 Base-Backbone interact. energy: -0.469 local terms energy: -83.135745 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -11.341 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -210.442090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.442090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.442090 (E_RNA) where: Base-Base interactions energy: -143.830 where: short stacking energy: -59.498 Base-Backbone interact. energy: -0.163 local terms energy: -67.249569 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -10.845 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -9.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -102.332369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.332369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.332369 (E_RNA) where: Base-Base interactions energy: -45.678 where: short stacking energy: -25.827 Base-Backbone interact. energy: -0.216 local terms energy: -56.438671 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: 1.534 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: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -344.585094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.585094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.585094 (E_RNA) where: Base-Base interactions energy: -234.227 where: short stacking energy: -94.096 Base-Backbone interact. energy: -1.882 local terms energy: -108.475964 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -30.385 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: 188 Temperature: 0.950000 Total energy: -308.899458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.899458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.899458 (E_RNA) where: Base-Base interactions energy: -213.263 where: short stacking energy: -84.794 Base-Backbone interact. energy: -1.095 local terms energy: -94.632465 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -25.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -270.325018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.325018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.325018 (E_RNA) where: Base-Base interactions energy: -178.885 where: short stacking energy: -84.215 Base-Backbone interact. energy: -0.321 local terms energy: -91.118427 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -21.933 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: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -297.821319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.821319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.821319 (E_RNA) where: Base-Base interactions energy: -207.658 where: short stacking energy: -85.502 Base-Backbone interact. energy: -0.437 local terms energy: -91.365075 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -19.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.639 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -251.397291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.397291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.397291 (E_RNA) where: Base-Base interactions energy: -160.248 where: short stacking energy: -81.824 Base-Backbone interact. energy: -0.516 local terms energy: -90.633368 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -20.283 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: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -243.064320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.064320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.064320 (E_RNA) where: Base-Base interactions energy: -154.886 where: short stacking energy: -74.667 Base-Backbone interact. energy: -0.008 local terms energy: -88.328614 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -16.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -226.009250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.009250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.009250 (E_RNA) where: Base-Base interactions energy: -151.763 where: short stacking energy: -65.791 Base-Backbone interact. energy: -0.432 local terms energy: -75.355084 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -14.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -231.386094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.386094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.386094 (E_RNA) where: Base-Base interactions energy: -149.524 where: short stacking energy: -60.668 Base-Backbone interact. energy: -0.224 local terms energy: -82.154244 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -11.852 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -15.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -189.158586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.158586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.158586 (E_RNA) where: Base-Base interactions energy: -127.893 where: short stacking energy: -49.675 Base-Backbone interact. energy: -0.229 local terms energy: -61.036749 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -10.730 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -6.007 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: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -94.744806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.744806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.744806 (E_RNA) where: Base-Base interactions energy: -32.708 where: short stacking energy: -29.220 Base-Backbone interact. energy: 1.073 local terms energy: -66.683497 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -3.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.574 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -342.665112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.665112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.665112 (E_RNA) where: Base-Base interactions energy: -228.649 where: short stacking energy: -91.706 Base-Backbone interact. energy: -1.148 local terms energy: -113.015015 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -27.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -291.227539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.227539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.227539 (E_RNA) where: Base-Base interactions energy: -196.318 where: short stacking energy: -76.298 Base-Backbone interact. energy: -0.580 local terms energy: -94.999832 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -20.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -304.891088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.891088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.891088 (E_RNA) where: Base-Base interactions energy: -209.392 where: short stacking energy: -88.532 Base-Backbone interact. energy: -0.127 local terms energy: -95.533423 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -23.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -282.140797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.140797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.140797 (E_RNA) where: Base-Base interactions energy: -192.888 where: short stacking energy: -85.374 Base-Backbone interact. energy: -0.012 local terms energy: -89.241310 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -9.924 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: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -258.808988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.808988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.808988 (E_RNA) where: Base-Base interactions energy: -169.008 where: short stacking energy: -82.499 Base-Backbone interact. energy: -0.233 local terms energy: -89.568230 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -22.585 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: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -255.759083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.759083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.759083 (E_RNA) where: Base-Base interactions energy: -172.548 where: short stacking energy: -79.308 Base-Backbone interact. energy: -0.181 local terms energy: -83.030090 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -19.116 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: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -236.415143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.415143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.415143 (E_RNA) where: Base-Base interactions energy: -155.972 where: short stacking energy: -59.986 Base-Backbone interact. energy: -0.110 local terms energy: -80.333599 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -16.459 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: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -202.250136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.250136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.250136 (E_RNA) where: Base-Base interactions energy: -135.982 where: short stacking energy: -54.763 Base-Backbone interact. energy: -0.098 local terms energy: -66.656983 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -6.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -212.583472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.583472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.583472 (E_RNA) where: Base-Base interactions energy: -140.667 where: short stacking energy: -56.598 Base-Backbone interact. energy: -0.182 local terms energy: -71.808227 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -7.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -99.128894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.128894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.128894 (E_RNA) where: Base-Base interactions energy: -36.292 where: short stacking energy: -22.033 Base-Backbone interact. energy: -0.339 local terms energy: -63.781143 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -8.748 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: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -334.813758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.813758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.813758 (E_RNA) where: Base-Base interactions energy: -232.469 where: short stacking energy: -96.534 Base-Backbone interact. energy: -0.685 local terms energy: -101.660464 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -30.030 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: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -282.212325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.212325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.212325 (E_RNA) where: Base-Base interactions energy: -193.905 where: short stacking energy: -83.488 Base-Backbone interact. energy: -0.611 local terms energy: -87.695609 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -11.452 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: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -279.854645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.854645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.854645 (E_RNA) where: Base-Base interactions energy: -193.354 where: short stacking energy: -86.935 Base-Backbone interact. energy: 0.162 local terms energy: -86.663103 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -21.927 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: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -297.660471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.660471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.660471 (E_RNA) where: Base-Base interactions energy: -208.842 where: short stacking energy: -81.380 Base-Backbone interact. energy: -0.085 local terms energy: -88.951349 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -10.923 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: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -253.962286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.962286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.962286 (E_RNA) where: Base-Base interactions energy: -158.120 where: short stacking energy: -72.616 Base-Backbone interact. energy: -0.055 local terms energy: -95.787929 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -21.451 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: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -244.954274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.954274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.954274 (E_RNA) where: Base-Base interactions energy: -162.759 where: short stacking energy: -80.167 Base-Backbone interact. energy: -0.134 local terms energy: -82.061854 where: bonds (distance) C4'-P energy: -11.291 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -18.699 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: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -235.092344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.092344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.092344 (E_RNA) where: Base-Base interactions energy: -152.511 where: short stacking energy: -63.925 Base-Backbone interact. energy: -1.319 local terms energy: -81.262119 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -11.687 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: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -214.772793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.772793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.772793 (E_RNA) where: Base-Base interactions energy: -142.798 where: short stacking energy: -59.711 Base-Backbone interact. energy: -0.063 local terms energy: -71.912473 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -11.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -208.071058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.071058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.071058 (E_RNA) where: Base-Base interactions energy: -133.510 where: short stacking energy: -54.067 Base-Backbone interact. energy: -1.720 local terms energy: -74.458576 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -6.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -111.583868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.583868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.583868 (E_RNA) where: Base-Base interactions energy: -50.283 where: short stacking energy: -46.228 Base-Backbone interact. energy: -0.052 local terms energy: -61.356715 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: -5.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -333.171473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.171473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.171473 (E_RNA) where: Base-Base interactions energy: -232.083 where: short stacking energy: -94.112 Base-Backbone interact. energy: -0.543 local terms energy: -101.103873 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -285.276692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.276692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.276692 (E_RNA) where: Base-Base interactions energy: -185.425 where: short stacking energy: -71.575 Base-Backbone interact. energy: 1.059 local terms energy: -100.911134 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -18.994 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: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -273.979372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.979372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.979372 (E_RNA) where: Base-Base interactions energy: -180.919 where: short stacking energy: -74.731 Base-Backbone interact. energy: -0.800 local terms energy: -92.339426 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -21.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -256.988439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.988439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.988439 (E_RNA) where: Base-Base interactions energy: -176.566 where: short stacking energy: -72.861 Base-Backbone interact. energy: -0.453 local terms energy: -79.968805 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -18.064 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: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -293.633510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.633510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.633510 (E_RNA) where: Base-Base interactions energy: -193.653 where: short stacking energy: -80.616 Base-Backbone interact. energy: -0.290 local terms energy: -99.704501 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -23.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -252.216751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.216751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.216751 (E_RNA) where: Base-Base interactions energy: -161.152 where: short stacking energy: -73.136 Base-Backbone interact. energy: -0.110 local terms energy: -91.208453 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -19.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -235.845259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.845259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.845259 (E_RNA) where: Base-Base interactions energy: -155.284 where: short stacking energy: -68.952 Base-Backbone interact. energy: -1.223 local terms energy: -82.106024 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -18.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.768 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -226.495346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.495346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.495346 (E_RNA) where: Base-Base interactions energy: -149.513 where: short stacking energy: -66.267 Base-Backbone interact. energy: -0.257 local terms energy: -76.907323 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -14.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -221.856189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.856189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.856189 (E_RNA) where: Base-Base interactions energy: -155.159 where: short stacking energy: -65.683 Base-Backbone interact. energy: 0.111 local terms energy: -67.259122 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -8.324 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: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -95.282580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.282580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.282580 (E_RNA) where: Base-Base interactions energy: -34.022 where: short stacking energy: -25.225 Base-Backbone interact. energy: -0.140 local terms energy: -62.810838 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -13.699 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: 0.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.691 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -333.591622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.591622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.591622 (E_RNA) where: Base-Base interactions energy: -227.405 where: short stacking energy: -96.040 Base-Backbone interact. energy: -0.962 local terms energy: -105.614680 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -25.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -283.683854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.683854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.683854 (E_RNA) where: Base-Base interactions energy: -187.581 where: short stacking energy: -81.340 Base-Backbone interact. energy: 0.266 local terms energy: -96.368711 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -21.086 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: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -277.154623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.154623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.154623 (E_RNA) where: Base-Base interactions energy: -183.696 where: short stacking energy: -76.711 Base-Backbone interact. energy: -0.005 local terms energy: -93.798377 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -20.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -268.343672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.343672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.343672 (E_RNA) where: Base-Base interactions energy: -175.584 where: short stacking energy: -68.308 Base-Backbone interact. energy: 0.897 local terms energy: -93.656689 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -19.160 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: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -259.580026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.580026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.580026 (E_RNA) where: Base-Base interactions energy: -171.292 where: short stacking energy: -76.563 Base-Backbone interact. energy: -2.486 local terms energy: -86.873555 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -17.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -284.852262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.852262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.852262 (E_RNA) where: Base-Base interactions energy: -199.624 where: short stacking energy: -83.508 Base-Backbone interact. energy: -0.218 local terms energy: -85.274076 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -19.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -247.118774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.118774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.118774 (E_RNA) where: Base-Base interactions energy: -165.599 where: short stacking energy: -76.716 Base-Backbone interact. energy: -0.798 local terms energy: -80.722164 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -16.035 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: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -225.990379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.990379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.990379 (E_RNA) where: Base-Base interactions energy: -152.930 where: short stacking energy: -64.880 Base-Backbone interact. energy: -0.335 local terms energy: -72.725962 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -4.240 tors. eta vs tors. theta energy: -11.912 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: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -229.834068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.834068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.834068 (E_RNA) where: Base-Base interactions energy: -154.565 where: short stacking energy: -59.351 Base-Backbone interact. energy: 1.197 local terms energy: -76.465927 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -11.374 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: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -109.110192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.110192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.110192 (E_RNA) where: Base-Base interactions energy: -39.642 where: short stacking energy: -36.363 Base-Backbone interact. energy: -0.120 local terms energy: -72.371874 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -8.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.023 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -337.096338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.096338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.096338 (E_RNA) where: Base-Base interactions energy: -241.062 where: short stacking energy: -97.291 Base-Backbone interact. energy: 0.385 local terms energy: -100.826075 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -28.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.407 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -300.508292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.508292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.508292 (E_RNA) where: Base-Base interactions energy: -207.803 where: short stacking energy: -83.734 Base-Backbone interact. energy: -0.028 local terms energy: -93.670862 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -22.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -293.595412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.595412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.595412 (E_RNA) where: Base-Base interactions energy: -200.214 where: short stacking energy: -85.214 Base-Backbone interact. energy: 0.767 local terms energy: -94.148586 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -21.113 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: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -254.466929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.466929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.466929 (E_RNA) where: Base-Base interactions energy: -176.669 where: short stacking energy: -76.828 Base-Backbone interact. energy: -0.353 local terms energy: -77.974651 where: bonds (distance) C4'-P energy: -9.429 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -17.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -261.322061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.322061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.322061 (E_RNA) where: Base-Base interactions energy: -178.965 where: short stacking energy: -89.677 Base-Backbone interact. energy: -1.283 local terms energy: -83.200644 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -20.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -264.631904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.631904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.631904 (E_RNA) where: Base-Base interactions energy: -177.207 where: short stacking energy: -76.659 Base-Backbone interact. energy: -0.789 local terms energy: -86.636272 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -16.615 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: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -250.773515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.773515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.773515 (E_RNA) where: Base-Base interactions energy: -167.694 where: short stacking energy: -73.148 Base-Backbone interact. energy: -1.127 local terms energy: -83.506887 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -14.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -231.465569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.465569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.465569 (E_RNA) where: Base-Base interactions energy: -159.582 where: short stacking energy: -70.699 Base-Backbone interact. energy: -0.366 local terms energy: -71.517261 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -11.260 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: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -223.175875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.175875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.175875 (E_RNA) where: Base-Base interactions energy: -145.039 where: short stacking energy: -66.471 Base-Backbone interact. energy: -0.295 local terms energy: -78.419453 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -16.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -88.701660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.701660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.701660 (E_RNA) where: Base-Base interactions energy: -32.757 where: short stacking energy: -18.084 Base-Backbone interact. energy: 0.092 local terms energy: -56.036540 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -12.667 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: 7.103 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: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -338.343805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.343805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.343805 (E_RNA) where: Base-Base interactions energy: -237.587 where: short stacking energy: -94.774 Base-Backbone interact. energy: -1.107 local terms energy: -99.649095 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -26.201 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: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -293.874878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.874878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.874878 (E_RNA) where: Base-Base interactions energy: -196.742 where: short stacking energy: -88.115 Base-Backbone interact. energy: -0.074 local terms energy: -97.585748 where: bonds (distance) C4'-P energy: -10.920 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -16.963 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: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -292.503597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.503597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.503597 (E_RNA) where: Base-Base interactions energy: -201.480 where: short stacking energy: -89.890 Base-Backbone interact. energy: 1.509 local terms energy: -92.532076 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -21.154 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: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -257.844803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.844803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.844803 (E_RNA) where: Base-Base interactions energy: -163.204 where: short stacking energy: -75.445 Base-Backbone interact. energy: -0.195 local terms energy: -96.001462 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -16.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -261.436023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.436023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.436023 (E_RNA) where: Base-Base interactions energy: -173.113 where: short stacking energy: -72.241 Base-Backbone interact. energy: -0.431 local terms energy: -89.512873 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -18.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.620 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -235.112888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.112888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.112888 (E_RNA) where: Base-Base interactions energy: -155.764 where: short stacking energy: -70.859 Base-Backbone interact. energy: -0.154 local terms energy: -79.194292 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -13.708 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: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -257.905793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.905793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.905793 (E_RNA) where: Base-Base interactions energy: -167.714 where: short stacking energy: -71.997 Base-Backbone interact. energy: -0.691 local terms energy: -89.595637 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -17.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -219.064721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.064721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.064721 (E_RNA) where: Base-Base interactions energy: -147.179 where: short stacking energy: -69.046 Base-Backbone interact. energy: -0.174 local terms energy: -72.444429 where: bonds (distance) C4'-P energy: -9.678 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -12.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -209.843811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.843811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.843811 (E_RNA) where: Base-Base interactions energy: -131.436 where: short stacking energy: -58.227 Base-Backbone interact. energy: 0.263 local terms energy: -80.127154 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: -17.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -106.173663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.173663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.173663 (E_RNA) where: Base-Base interactions energy: -49.960 where: short stacking energy: -23.488 Base-Backbone interact. energy: -0.574 local terms energy: -56.961053 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: 0.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -345.871390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.871390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.871390 (E_RNA) where: Base-Base interactions energy: -244.724 where: short stacking energy: -92.403 Base-Backbone interact. energy: -0.667 local terms energy: -100.480595 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -27.156 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: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -293.389368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.389368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.389368 (E_RNA) where: Base-Base interactions energy: -198.807 where: short stacking energy: -85.515 Base-Backbone interact. energy: -0.092 local terms energy: -94.490014 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -17.612 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: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -267.636090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.636090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.636090 (E_RNA) where: Base-Base interactions energy: -179.075 where: short stacking energy: -73.806 Base-Backbone interact. energy: -0.596 local terms energy: -87.964383 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -17.938 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: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -258.762324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.762324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.762324 (E_RNA) where: Base-Base interactions energy: -171.803 where: short stacking energy: -81.718 Base-Backbone interact. energy: -0.487 local terms energy: -86.472181 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -12.956 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: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -243.553614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.553614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.553614 (E_RNA) where: Base-Base interactions energy: -149.313 where: short stacking energy: -68.949 Base-Backbone interact. energy: -0.095 local terms energy: -94.145293 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -16.498 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: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -247.794221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.794221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.794221 (E_RNA) where: Base-Base interactions energy: -174.117 where: short stacking energy: -70.345 Base-Backbone interact. energy: -0.148 local terms energy: -73.529446 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -6.548 tors. eta vs tors. theta energy: -16.967 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: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -218.851452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.851452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.851452 (E_RNA) where: Base-Base interactions energy: -136.485 where: short stacking energy: -64.401 Base-Backbone interact. energy: 1.341 local terms energy: -84.938250 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -16.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -253.537798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.537798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.537798 (E_RNA) where: Base-Base interactions energy: -176.127 where: short stacking energy: -78.626 Base-Backbone interact. energy: 2.338 local terms energy: -79.748290 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -20.342 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: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -221.607840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.607840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.607840 (E_RNA) where: Base-Base interactions energy: -150.585 where: short stacking energy: -67.426 Base-Backbone interact. energy: 0.269 local terms energy: -71.291175 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -7.791 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -17.457 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: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -84.552463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.552463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.552463 (E_RNA) where: Base-Base interactions energy: -38.954 where: short stacking energy: -32.565 Base-Backbone interact. energy: -0.489 local terms energy: -46.084776 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -6.717 flat angles C4'-P-C4' energy: -9.924 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -0.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -346.894735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.894735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.894735 (E_RNA) where: Base-Base interactions energy: -240.888 where: short stacking energy: -96.888 Base-Backbone interact. energy: -1.210 local terms energy: -104.796958 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -25.836 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: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -305.026164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.026164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.026164 (E_RNA) where: Base-Base interactions energy: -203.821 where: short stacking energy: -81.209 Base-Backbone interact. energy: -0.083 local terms energy: -101.121995 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -21.990 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: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -273.731119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.731119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.731119 (E_RNA) where: Base-Base interactions energy: -179.465 where: short stacking energy: -80.886 Base-Backbone interact. energy: -0.014 local terms energy: -94.658356 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -16.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -260.583806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.583806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.583806 (E_RNA) where: Base-Base interactions energy: -169.551 where: short stacking energy: -71.879 Base-Backbone interact. energy: 1.039 local terms energy: -92.278625 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -14.522 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: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -254.365246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.365246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.365246 (E_RNA) where: Base-Base interactions energy: -169.096 where: short stacking energy: -83.200 Base-Backbone interact. energy: -0.199 local terms energy: -85.507421 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -19.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -244.519247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.519247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.519247 (E_RNA) where: Base-Base interactions energy: -165.401 where: short stacking energy: -61.284 Base-Backbone interact. energy: -0.172 local terms energy: -78.946385 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -8.038 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: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -249.723155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.723155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.723155 (E_RNA) where: Base-Base interactions energy: -167.504 where: short stacking energy: -67.639 Base-Backbone interact. energy: -0.259 local terms energy: -81.960337 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -17.766 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: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -224.898732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.898732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.898732 (E_RNA) where: Base-Base interactions energy: -146.777 where: short stacking energy: -58.818 Base-Backbone interact. energy: -0.481 local terms energy: -77.640718 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -13.676 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: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -187.732682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.732682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.732682 (E_RNA) where: Base-Base interactions energy: -129.904 where: short stacking energy: -61.589 Base-Backbone interact. energy: -0.216 local terms energy: -58.176412 where: bonds (distance) C4'-P energy: -5.480 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -11.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -79.227101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.227101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.227101 (E_RNA) where: Base-Base interactions energy: -22.660 where: short stacking energy: -20.169 Base-Backbone interact. energy: 1.166 local terms energy: -57.991320 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: 4.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -335.522407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.522407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.522407 (E_RNA) where: Base-Base interactions energy: -235.044 where: short stacking energy: -92.370 Base-Backbone interact. energy: -0.888 local terms energy: -99.589907 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -25.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -298.528951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.528951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.528951 (E_RNA) where: Base-Base interactions energy: -203.082 where: short stacking energy: -85.517 Base-Backbone interact. energy: -0.212 local terms energy: -95.340192 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -22.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -278.096023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.096023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.096023 (E_RNA) where: Base-Base interactions energy: -195.274 where: short stacking energy: -73.869 Base-Backbone interact. energy: -0.007 local terms energy: -83.249757 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -21.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -270.594873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.594873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.594873 (E_RNA) where: Base-Base interactions energy: -174.798 where: short stacking energy: -72.958 Base-Backbone interact. energy: -0.113 local terms energy: -95.683359 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -19.163 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: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -253.401232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.401232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.401232 (E_RNA) where: Base-Base interactions energy: -168.874 where: short stacking energy: -65.149 Base-Backbone interact. energy: -1.088 local terms energy: -84.220773 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -15.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -236.431711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.431711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.431711 (E_RNA) where: Base-Base interactions energy: -154.969 where: short stacking energy: -66.400 Base-Backbone interact. energy: -0.013 local terms energy: -81.754854 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -14.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -235.326421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.326421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.326421 (E_RNA) where: Base-Base interactions energy: -155.759 where: short stacking energy: -68.754 Base-Backbone interact. energy: -0.913 local terms energy: -78.875339 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -13.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -229.353626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.353626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.353626 (E_RNA) where: Base-Base interactions energy: -147.244 where: short stacking energy: -72.193 Base-Backbone interact. energy: -0.146 local terms energy: -81.963799 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -19.457 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: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -226.411375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.411375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.411375 (E_RNA) where: Base-Base interactions energy: -158.445 where: short stacking energy: -73.679 Base-Backbone interact. energy: -0.165 local terms energy: -67.800764 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -3.619 tors. eta vs tors. theta energy: -15.116 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: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -76.614205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.614205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.614205 (E_RNA) where: Base-Base interactions energy: -28.120 where: short stacking energy: -17.805 Base-Backbone interact. energy: -0.349 local terms energy: -49.279355 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -5.413 tors. eta vs tors. theta energy: 2.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -344.272645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.272645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.272645 (E_RNA) where: Base-Base interactions energy: -238.513 where: short stacking energy: -94.289 Base-Backbone interact. energy: -1.519 local terms energy: -104.240364 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -28.981 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: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -302.876932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.876932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.876932 (E_RNA) where: Base-Base interactions energy: -215.156 where: short stacking energy: -80.856 Base-Backbone interact. energy: 0.291 local terms energy: -88.012031 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: -21.128 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: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -269.268219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.268219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.268219 (E_RNA) where: Base-Base interactions energy: -175.145 where: short stacking energy: -81.316 Base-Backbone interact. energy: -1.788 local terms energy: -92.335060 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -17.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -264.989543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.989543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.989543 (E_RNA) where: Base-Base interactions energy: -172.778 where: short stacking energy: -75.454 Base-Backbone interact. energy: -0.137 local terms energy: -92.821005 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -20.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -263.353781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.353781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.353781 (E_RNA) where: Base-Base interactions energy: -170.733 where: short stacking energy: -73.061 Base-Backbone interact. energy: -0.007 local terms energy: -92.613114 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -18.598 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: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -251.542358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.542358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.542358 (E_RNA) where: Base-Base interactions energy: -170.163 where: short stacking energy: -82.738 Base-Backbone interact. energy: -0.543 local terms energy: -80.835984 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -16.108 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: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -239.648672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.648672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.648672 (E_RNA) where: Base-Base interactions energy: -156.753 where: short stacking energy: -69.661 Base-Backbone interact. energy: 5.820 local terms energy: -88.902217 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -13.774 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: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -220.288218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.288218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.288218 (E_RNA) where: Base-Base interactions energy: -146.244 where: short stacking energy: -70.681 Base-Backbone interact. energy: -0.157 local terms energy: -73.886692 where: bonds (distance) C4'-P energy: -9.218 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -18.849 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: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -220.094058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.094058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.094058 (E_RNA) where: Base-Base interactions energy: -150.278 where: short stacking energy: -63.871 Base-Backbone interact. energy: -0.540 local terms energy: -69.275786 where: bonds (distance) C4'-P energy: -9.428 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -13.908 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: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -84.831682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.831682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.831682 (E_RNA) where: Base-Base interactions energy: -22.434 where: short stacking energy: -20.598 Base-Backbone interact. energy: 0.419 local terms energy: -62.816775 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: 3.515 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: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -335.349934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.349934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.349934 (E_RNA) where: Base-Base interactions energy: -234.935 where: short stacking energy: -98.491 Base-Backbone interact. energy: -0.619 local terms energy: -99.796145 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -26.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -291.920330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.920330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.920330 (E_RNA) where: Base-Base interactions energy: -201.946 where: short stacking energy: -84.719 Base-Backbone interact. energy: -0.155 local terms energy: -89.819134 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -12.346 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -23.397 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: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -277.361179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.361179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.361179 (E_RNA) where: Base-Base interactions energy: -177.784 where: short stacking energy: -85.817 Base-Backbone interact. energy: -0.006 local terms energy: -99.571667 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -24.599 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: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -270.621448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.621448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.621448 (E_RNA) where: Base-Base interactions energy: -182.100 where: short stacking energy: -81.096 Base-Backbone interact. energy: -0.697 local terms energy: -87.824891 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -22.728 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: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -252.211273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.211273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.211273 (E_RNA) where: Base-Base interactions energy: -165.024 where: short stacking energy: -71.318 Base-Backbone interact. energy: -0.013 local terms energy: -87.296477 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -15.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -235.179929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.179929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.179929 (E_RNA) where: Base-Base interactions energy: -155.640 where: short stacking energy: -67.643 Base-Backbone interact. energy: -0.105 local terms energy: -80.666971 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -9.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -237.854441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.854441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.854441 (E_RNA) where: Base-Base interactions energy: -161.344 where: short stacking energy: -73.130 Base-Backbone interact. energy: 1.577 local terms energy: -78.087360 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -15.650 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: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -235.658077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.658077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.658077 (E_RNA) where: Base-Base interactions energy: -153.242 where: short stacking energy: -75.801 Base-Backbone interact. energy: -0.086 local terms energy: -82.329604 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -18.954 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: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -223.520861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.520861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.520861 (E_RNA) where: Base-Base interactions energy: -147.189 where: short stacking energy: -64.897 Base-Backbone interact. energy: -0.009 local terms energy: -76.323645 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -7.014 tors. eta vs tors. theta energy: -17.065 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: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -115.350119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.350119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.350119 (E_RNA) where: Base-Base interactions energy: -61.650 where: short stacking energy: -30.035 Base-Backbone interact. energy: 0.322 local terms energy: -54.021870 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -12.681 flat angles P-C4'-P energy: -4.995 tors. eta vs tors. theta energy: 1.761 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: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -335.216468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.216468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.216468 (E_RNA) where: Base-Base interactions energy: -234.572 where: short stacking energy: -91.507 Base-Backbone interact. energy: -0.744 local terms energy: -99.900332 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -25.613 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: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -287.744613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.744613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.744613 (E_RNA) where: Base-Base interactions energy: -199.265 where: short stacking energy: -82.508 Base-Backbone interact. energy: -0.613 local terms energy: -87.866579 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -20.630 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: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -264.365298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.365298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.365298 (E_RNA) where: Base-Base interactions energy: -173.920 where: short stacking energy: -85.564 Base-Backbone interact. energy: -0.003 local terms energy: -91.553747 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -20.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -268.285642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.285642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.285642 (E_RNA) where: Base-Base interactions energy: -165.351 where: short stacking energy: -82.286 Base-Backbone interact. energy: -0.093 local terms energy: -102.841957 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -21.710 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: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -256.917170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.917170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.917170 (E_RNA) where: Base-Base interactions energy: -165.548 where: short stacking energy: -78.448 Base-Backbone interact. energy: -0.231 local terms energy: -92.109015 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -22.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -236.109062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.109062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.109062 (E_RNA) where: Base-Base interactions energy: -154.118 where: short stacking energy: -65.783 Base-Backbone interact. energy: -0.026 local terms energy: -82.564968 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -15.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -228.326062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.326062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.326062 (E_RNA) where: Base-Base interactions energy: -148.987 where: short stacking energy: -64.478 Base-Backbone interact. energy: -0.473 local terms energy: -78.866557 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -14.609 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: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -232.960961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.960961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.960961 (E_RNA) where: Base-Base interactions energy: -151.482 where: short stacking energy: -64.505 Base-Backbone interact. energy: -0.148 local terms energy: -81.331254 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -13.820 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: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -219.833537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.833537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.833537 (E_RNA) where: Base-Base interactions energy: -148.378 where: short stacking energy: -62.626 Base-Backbone interact. energy: -0.065 local terms energy: -71.389821 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -13.671 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: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -102.264584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.264584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.264584 (E_RNA) where: Base-Base interactions energy: -35.423 where: short stacking energy: -30.412 Base-Backbone interact. energy: -1.306 local terms energy: -65.554657 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -2.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -336.221389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.221389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.221389 (E_RNA) where: Base-Base interactions energy: -241.295 where: short stacking energy: -94.351 Base-Backbone interact. energy: -1.469 local terms energy: -93.970018 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -300.219013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.219013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.219013 (E_RNA) where: Base-Base interactions energy: -199.201 where: short stacking energy: -86.537 Base-Backbone interact. energy: -0.313 local terms energy: -100.704647 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -21.998 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: 3, replica: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -270.412506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.412506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.412506 (E_RNA) where: Base-Base interactions energy: -177.882 where: short stacking energy: -81.065 Base-Backbone interact. energy: -0.518 local terms energy: -92.012238 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -14.279 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: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -263.331084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.331084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.331084 (E_RNA) where: Base-Base interactions energy: -185.322 where: short stacking energy: -71.457 Base-Backbone interact. energy: -0.244 local terms energy: -78.497432 where: bonds (distance) C4'-P energy: -8.336 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -19.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -270.738525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.738525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.738525 (E_RNA) where: Base-Base interactions energy: -183.165 where: short stacking energy: -92.003 Base-Backbone interact. energy: -0.069 local terms energy: -87.791930 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -13.788 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -25.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -243.534188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.534188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.534188 (E_RNA) where: Base-Base interactions energy: -159.027 where: short stacking energy: -58.099 Base-Backbone interact. energy: -0.626 local terms energy: -83.880665 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -14.613 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: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -242.282178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.282178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.282178 (E_RNA) where: Base-Base interactions energy: -156.204 where: short stacking energy: -70.690 Base-Backbone interact. energy: 0.135 local terms energy: -86.661148 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -18.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -229.068760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.068760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.068760 (E_RNA) where: Base-Base interactions energy: -150.667 where: short stacking energy: -72.676 Base-Backbone interact. energy: -0.291 local terms energy: -78.449601 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -13.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -219.459774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.459774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.459774 (E_RNA) where: Base-Base interactions energy: -148.059 where: short stacking energy: -58.125 Base-Backbone interact. energy: -0.073 local terms energy: -71.327790 where: bonds (distance) C4'-P energy: -9.148 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -12.793 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: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -103.975394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.975394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.975394 (E_RNA) where: Base-Base interactions energy: -53.921 where: short stacking energy: -24.089 Base-Backbone interact. energy: -0.944 local terms energy: -52.092699 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -5.410 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: 5.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.983 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -336.544634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.544634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.544634 (E_RNA) where: Base-Base interactions energy: -232.212 where: short stacking energy: -94.124 Base-Backbone interact. energy: -1.502 local terms energy: -104.273013 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -25.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -298.680637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.680637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.680637 (E_RNA) where: Base-Base interactions energy: -214.042 where: short stacking energy: -81.330 Base-Backbone interact. energy: 1.229 local terms energy: -85.868245 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -15.952 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: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -286.984420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.984420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.984420 (E_RNA) where: Base-Base interactions energy: -195.304 where: short stacking energy: -89.017 Base-Backbone interact. energy: -0.942 local terms energy: -90.738529 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -24.296 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: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -271.039949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.039949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.039949 (E_RNA) where: Base-Base interactions energy: -190.547 where: short stacking energy: -75.450 Base-Backbone interact. energy: -0.249 local terms energy: -83.898277 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -19.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.655 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -264.630648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.630648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.630648 (E_RNA) where: Base-Base interactions energy: -179.888 where: short stacking energy: -74.622 Base-Backbone interact. energy: -0.314 local terms energy: -84.428066 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -20.349 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: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -239.303976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.303976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.303976 (E_RNA) where: Base-Base interactions energy: -154.391 where: short stacking energy: -64.793 Base-Backbone interact. energy: -0.683 local terms energy: -84.230125 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -15.343 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: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -246.144863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.144863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.144863 (E_RNA) where: Base-Base interactions energy: -170.613 where: short stacking energy: -75.678 Base-Backbone interact. energy: -0.089 local terms energy: -75.450892 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -15.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -209.369336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.369336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.369336 (E_RNA) where: Base-Base interactions energy: -141.252 where: short stacking energy: -63.268 Base-Backbone interact. energy: -0.115 local terms energy: -70.963696 where: bonds (distance) C4'-P energy: -10.720 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -9.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.962 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -203.950001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.950001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.950001 (E_RNA) where: Base-Base interactions energy: -136.889 where: short stacking energy: -44.934 Base-Backbone interact. energy: 0.232 local terms energy: -67.293459 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -1.547 tors. eta vs tors. theta energy: -9.497 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: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -98.094369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.094369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.094369 (E_RNA) where: Base-Base interactions energy: -45.222 where: short stacking energy: -30.396 Base-Backbone interact. energy: -0.074 local terms energy: -54.327218 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -2.503 tors. eta vs tors. theta energy: -1.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -338.424590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.424590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.424590 (E_RNA) where: Base-Base interactions energy: -234.848 where: short stacking energy: -97.621 Base-Backbone interact. energy: -0.591 local terms energy: -103.335664 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -26.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -285.909203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.909203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.909203 (E_RNA) where: Base-Base interactions energy: -193.794 where: short stacking energy: -79.252 Base-Backbone interact. energy: -0.293 local terms energy: -91.996613 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -22.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -293.004233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.004233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.004233 (E_RNA) where: Base-Base interactions energy: -199.620 where: short stacking energy: -85.465 Base-Backbone interact. energy: -0.990 local terms energy: -95.245549 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -21.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.851 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -253.953655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.953655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.953655 (E_RNA) where: Base-Base interactions energy: -169.924 where: short stacking energy: -78.066 Base-Backbone interact. energy: -0.479 local terms energy: -83.550611 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -17.694 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: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -257.794786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.794786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.794786 (E_RNA) where: Base-Base interactions energy: -176.011 where: short stacking energy: -81.915 Base-Backbone interact. energy: -0.165 local terms energy: -81.618826 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -11.847 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -18.273 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: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -254.316789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.316789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.316789 (E_RNA) where: Base-Base interactions energy: -171.468 where: short stacking energy: -71.048 Base-Backbone interact. energy: -0.911 local terms energy: -85.432543 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -16.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.494 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -248.555697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.555697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.555697 (E_RNA) where: Base-Base interactions energy: -160.590 where: short stacking energy: -67.300 Base-Backbone interact. energy: -1.005 local terms energy: -86.960818 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -17.504 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: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -208.319135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.319135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.319135 (E_RNA) where: Base-Base interactions energy: -135.591 where: short stacking energy: -54.274 Base-Backbone interact. energy: 0.862 local terms energy: -75.601691 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -6.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.012 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -233.962098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.962098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.962098 (E_RNA) where: Base-Base interactions energy: -158.070 where: short stacking energy: -59.524 Base-Backbone interact. energy: 0.106 local terms energy: -75.998222 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -10.429 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: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -92.466128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.466128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.466128 (E_RNA) where: Base-Base interactions energy: -52.366 where: short stacking energy: -20.732 Base-Backbone interact. energy: 0.455 local terms energy: -41.461827 where: bonds (distance) C4'-P energy: -11.392 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -5.633 flat angles P-C4'-P energy: -5.781 tors. eta vs tors. theta energy: 2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -336.726927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.726927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.726927 (E_RNA) where: Base-Base interactions energy: -229.539 where: short stacking energy: -90.917 Base-Backbone interact. energy: -1.426 local terms energy: -106.534635 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -27.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -294.772887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.772887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.772887 (E_RNA) where: Base-Base interactions energy: -199.842 where: short stacking energy: -88.267 Base-Backbone interact. energy: -0.156 local terms energy: -94.774321 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -25.756 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: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -297.142527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.142527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.142527 (E_RNA) where: Base-Base interactions energy: -207.086 where: short stacking energy: -87.668 Base-Backbone interact. energy: -0.100 local terms energy: -90.221016 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -23.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -261.080185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.080185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.080185 (E_RNA) where: Base-Base interactions energy: -167.529 where: short stacking energy: -73.090 Base-Backbone interact. energy: -0.574 local terms energy: -92.976852 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -15.682 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: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -254.058746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.058746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.058746 (E_RNA) where: Base-Base interactions energy: -178.412 where: short stacking energy: -72.236 Base-Backbone interact. energy: 0.825 local terms energy: -77.210024 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -16.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -239.850438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.850438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.850438 (E_RNA) where: Base-Base interactions energy: -156.383 where: short stacking energy: -74.468 Base-Backbone interact. energy: -0.045 local terms energy: -83.421749 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -20.614 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: 204 Temperature: 1.200000 Total energy: -236.251480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.251480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.251480 (E_RNA) where: Base-Base interactions energy: -158.071 where: short stacking energy: -65.920 Base-Backbone interact. energy: 0.317 local terms energy: -78.497893 where: bonds (distance) C4'-P energy: -12.258 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -17.474 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: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -242.654154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.654154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.654154 (E_RNA) where: Base-Base interactions energy: -154.138 where: short stacking energy: -71.027 Base-Backbone interact. energy: -0.513 local terms energy: -88.003780 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -13.854 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: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -218.972969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.972969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.972969 (E_RNA) where: Base-Base interactions energy: -151.505 where: short stacking energy: -58.942 Base-Backbone interact. energy: -0.039 local terms energy: -67.428976 where: bonds (distance) C4'-P energy: -11.077 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -7.472 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: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -101.966062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.966062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.966062 (E_RNA) where: Base-Base interactions energy: -44.193 where: short stacking energy: -32.862 Base-Backbone interact. energy: -0.367 local terms energy: -57.405826 where: bonds (distance) C4'-P energy: -12.755 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -11.614 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -2.675 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: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -333.812347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.812347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.812347 (E_RNA) where: Base-Base interactions energy: -233.425 where: short stacking energy: -93.176 Base-Backbone interact. energy: -0.862 local terms energy: -99.525777 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -23.246 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: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -307.735417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.735417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.735417 (E_RNA) where: Base-Base interactions energy: -214.622 where: short stacking energy: -96.377 Base-Backbone interact. energy: 1.224 local terms energy: -94.632883 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -22.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -277.866495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.866495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.866495 (E_RNA) where: Base-Base interactions energy: -185.310 where: short stacking energy: -72.999 Base-Backbone interact. energy: -0.063 local terms energy: -92.690825 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -19.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -256.021816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.021816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.021816 (E_RNA) where: Base-Base interactions energy: -175.515 where: short stacking energy: -74.257 Base-Backbone interact. energy: -0.052 local terms energy: -80.454583 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -18.791 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: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -245.234619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.234619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.234619 (E_RNA) where: Base-Base interactions energy: -163.560 where: short stacking energy: -77.161 Base-Backbone interact. energy: -0.069 local terms energy: -82.205621 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -9.029 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: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -238.043915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.043915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.043915 (E_RNA) where: Base-Base interactions energy: -158.698 where: short stacking energy: -73.277 Base-Backbone interact. energy: 1.154 local terms energy: -80.499996 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -19.671 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: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -231.150587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.150587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.150587 (E_RNA) where: Base-Base interactions energy: -148.923 where: short stacking energy: -70.049 Base-Backbone interact. energy: 0.217 local terms energy: -84.023775 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -9.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -207.434557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.434557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.434557 (E_RNA) where: Base-Base interactions energy: -138.861 where: short stacking energy: -61.554 Base-Backbone interact. energy: 2.831 local terms energy: -71.404421 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -7.181 tors. eta vs tors. theta energy: -12.024 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: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -196.875499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.875499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.875499 (E_RNA) where: Base-Base interactions energy: -124.932 where: short stacking energy: -52.938 Base-Backbone interact. energy: -0.789 local terms energy: -71.154411 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -5.702 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: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -79.176955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.176955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.176955 (E_RNA) where: Base-Base interactions energy: -37.168 where: short stacking energy: -28.019 Base-Backbone interact. energy: -0.194 local terms energy: -42.381731 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -5.748 tors. eta vs tors. theta energy: 5.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -332.408683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.408683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.408683 (E_RNA) where: Base-Base interactions energy: -233.222 where: short stacking energy: -91.312 Base-Backbone interact. energy: 0.225 local terms energy: -99.588210 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -26.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -301.936973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.936973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.936973 (E_RNA) where: Base-Base interactions energy: -210.741 where: short stacking energy: -93.855 Base-Backbone interact. energy: -0.122 local terms energy: -91.074308 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -22.024 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: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -253.634162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.634162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.634162 (E_RNA) where: Base-Base interactions energy: -162.838 where: short stacking energy: -74.127 Base-Backbone interact. energy: -0.068 local terms energy: -91.325294 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -18.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -274.855425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.855425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.855425 (E_RNA) where: Base-Base interactions energy: -187.442 where: short stacking energy: -79.576 Base-Backbone interact. energy: -0.383 local terms energy: -87.030686 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -20.691 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: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -260.463796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.463796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.463796 (E_RNA) where: Base-Base interactions energy: -170.002 where: short stacking energy: -84.218 Base-Backbone interact. energy: -0.000 local terms energy: -90.960834 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -25.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -246.104390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.104390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.104390 (E_RNA) where: Base-Base interactions energy: -171.762 where: short stacking energy: -68.521 Base-Backbone interact. energy: 0.775 local terms energy: -76.665620 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -15.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.549 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -247.045203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.045203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.045203 (E_RNA) where: Base-Base interactions energy: -169.555 where: short stacking energy: -69.204 Base-Backbone interact. energy: -0.413 local terms energy: -77.076370 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -10.873 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: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -236.879035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.879035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.879035 (E_RNA) where: Base-Base interactions energy: -157.029 where: short stacking energy: -69.718 Base-Backbone interact. energy: -0.182 local terms energy: -80.224928 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -14.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -201.786602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.786602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.786602 (E_RNA) where: Base-Base interactions energy: -134.409 where: short stacking energy: -64.480 Base-Backbone interact. energy: 0.942 local terms energy: -68.504786 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -7.911 tors. eta vs tors. theta energy: -8.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -105.106794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.106794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.106794 (E_RNA) where: Base-Base interactions energy: -49.281 where: short stacking energy: -38.052 Base-Backbone interact. energy: 0.973 local terms energy: -56.799038 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -4.898 tors. eta vs tors. theta energy: -1.443 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: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -340.861948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.861948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.861948 (E_RNA) where: Base-Base interactions energy: -239.885 where: short stacking energy: -94.864 Base-Backbone interact. energy: -0.552 local terms energy: -100.424370 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -26.366 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: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -311.039620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.039620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.039620 (E_RNA) where: Base-Base interactions energy: -224.387 where: short stacking energy: -84.101 Base-Backbone interact. energy: -0.450 local terms energy: -86.289186 where: bonds (distance) C4'-P energy: -12.532 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -23.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -273.418483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.418483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.418483 (E_RNA) where: Base-Base interactions energy: -180.060 where: short stacking energy: -86.067 Base-Backbone interact. energy: -0.178 local terms energy: -93.180803 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -19.844 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: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -261.516656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.516656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.516656 (E_RNA) where: Base-Base interactions energy: -175.775 where: short stacking energy: -69.326 Base-Backbone interact. energy: -0.558 local terms energy: -86.085935 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -18.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -256.455465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.455465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.455465 (E_RNA) where: Base-Base interactions energy: -165.712 where: short stacking energy: -77.280 Base-Backbone interact. energy: -0.185 local terms energy: -90.608367 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -21.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -248.570357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.570357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.570357 (E_RNA) where: Base-Base interactions energy: -164.819 where: short stacking energy: -80.047 Base-Backbone interact. energy: -0.349 local terms energy: -83.852418 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -20.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -225.881018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.881018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.881018 (E_RNA) where: Base-Base interactions energy: -145.418 where: short stacking energy: -71.484 Base-Backbone interact. energy: -0.103 local terms energy: -80.359452 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -7.062 tors. eta vs tors. theta energy: -17.831 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: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -227.909556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.909556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.909556 (E_RNA) where: Base-Base interactions energy: -156.020 where: short stacking energy: -70.621 Base-Backbone interact. energy: -0.083 local terms energy: -72.348720 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -15.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -214.759727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.759727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.759727 (E_RNA) where: Base-Base interactions energy: -141.787 where: short stacking energy: -63.979 Base-Backbone interact. energy: -0.728 local terms energy: -72.244787 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -13.663 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: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -99.311547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.311547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.311547 (E_RNA) where: Base-Base interactions energy: -47.794 where: short stacking energy: -15.228 Base-Backbone interact. energy: -0.869 local terms energy: -50.649223 where: bonds (distance) C4'-P energy: -10.770 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: 1.487 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: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -341.318611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.318611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.318611 (E_RNA) where: Base-Base interactions energy: -238.955 where: short stacking energy: -95.634 Base-Backbone interact. energy: -0.815 local terms energy: -101.549048 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -27.727 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: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -298.008210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.008210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.008210 (E_RNA) where: Base-Base interactions energy: -200.685 where: short stacking energy: -84.682 Base-Backbone interact. energy: 0.314 local terms energy: -98.003314 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -25.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -270.114491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.114491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.114491 (E_RNA) where: Base-Base interactions energy: -182.861 where: short stacking energy: -84.616 Base-Backbone interact. energy: -0.462 local terms energy: -88.152906 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -22.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -271.261435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.261435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.261435 (E_RNA) where: Base-Base interactions energy: -184.186 where: short stacking energy: -86.014 Base-Backbone interact. energy: -0.044 local terms energy: -87.030730 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: -23.634 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: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -253.286294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.286294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.286294 (E_RNA) where: Base-Base interactions energy: -167.839 where: short stacking energy: -69.636 Base-Backbone interact. energy: -0.094 local terms energy: -85.352496 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -15.640 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: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -234.624129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.624129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.624129 (E_RNA) where: Base-Base interactions energy: -148.942 where: short stacking energy: -64.715 Base-Backbone interact. energy: -0.125 local terms energy: -85.556937 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -13.016 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: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -246.029567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.029567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.029567 (E_RNA) where: Base-Base interactions energy: -162.457 where: short stacking energy: -69.241 Base-Backbone interact. energy: -0.064 local terms energy: -83.509270 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -16.621 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: 208 Temperature: 1.250000 Total energy: -192.755364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.755364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.755364 (E_RNA) where: Base-Base interactions energy: -120.882 where: short stacking energy: -47.150 Base-Backbone interact. energy: -0.471 local terms energy: -71.704227 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -8.582 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: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -221.025364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.025364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.025364 (E_RNA) where: Base-Base interactions energy: -145.427 where: short stacking energy: -64.791 Base-Backbone interact. energy: -0.202 local terms energy: -75.396486 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -12.794 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -13.833 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: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -97.938118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.938118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.938118 (E_RNA) where: Base-Base interactions energy: -31.439 where: short stacking energy: -31.398 Base-Backbone interact. energy: 0.382 local terms energy: -66.919252 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -5.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -346.019273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.019273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.019273 (E_RNA) where: Base-Base interactions energy: -246.183 where: short stacking energy: -92.122 Base-Backbone interact. energy: -0.741 local terms energy: -99.593279 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -27.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -300.946231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.946231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.946231 (E_RNA) where: Base-Base interactions energy: -203.798 where: short stacking energy: -82.699 Base-Backbone interact. energy: 1.131 local terms energy: -98.330055 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -19.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -282.731304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.731304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.731304 (E_RNA) where: Base-Base interactions energy: -191.723 where: short stacking energy: -84.199 Base-Backbone interact. energy: -0.172 local terms energy: -91.923164 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -23.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -286.798144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.798144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.798144 (E_RNA) where: Base-Base interactions energy: -195.397 where: short stacking energy: -85.274 Base-Backbone interact. energy: -0.374 local terms energy: -91.120606 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -23.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -269.804757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.804757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.804757 (E_RNA) where: Base-Base interactions energy: -183.459 where: short stacking energy: -73.324 Base-Backbone interact. energy: -1.168 local terms energy: -85.178228 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -14.626 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: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -238.463504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.463504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.463504 (E_RNA) where: Base-Base interactions energy: -160.831 where: short stacking energy: -69.876 Base-Backbone interact. energy: 0.040 local terms energy: -78.101247 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -13.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -245.275115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.275115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.275115 (E_RNA) where: Base-Base interactions energy: -161.795 where: short stacking energy: -69.366 Base-Backbone interact. energy: 1.226 local terms energy: -84.979792 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -16.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -229.153225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.153225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.153225 (E_RNA) where: Base-Base interactions energy: -152.780 where: short stacking energy: -74.085 Base-Backbone interact. energy: -0.123 local terms energy: -76.249687 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -12.338 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -16.113 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: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -194.590013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.590013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.590013 (E_RNA) where: Base-Base interactions energy: -130.824 where: short stacking energy: -47.674 Base-Backbone interact. energy: -0.644 local terms energy: -64.393803 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: -8.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -88.359953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.359953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.359953 (E_RNA) where: Base-Base interactions energy: -24.887 where: short stacking energy: -24.887 Base-Backbone interact. energy: -0.064 local terms energy: -64.130847 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -10.119 flat angles P-C4'-P energy: -7.206 tors. eta vs tors. theta energy: -3.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -332.749480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.749480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.749480 (E_RNA) where: Base-Base interactions energy: -238.862 where: short stacking energy: -91.258 Base-Backbone interact. energy: -0.971 local terms energy: -95.766361 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -23.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.850 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -310.109170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.109170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.109170 (E_RNA) where: Base-Base interactions energy: -221.431 where: short stacking energy: -81.724 Base-Backbone interact. energy: -0.342 local terms energy: -88.336373 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -19.792 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: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -281.585825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.585825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.585825 (E_RNA) where: Base-Base interactions energy: -188.899 where: short stacking energy: -89.573 Base-Backbone interact. energy: -0.131 local terms energy: -92.666481 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -23.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -258.380956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.380956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.380956 (E_RNA) where: Base-Base interactions energy: -181.754 where: short stacking energy: -77.962 Base-Backbone interact. energy: -0.536 local terms energy: -76.702415 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -10.799 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -19.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -256.475326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.475326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.475326 (E_RNA) where: Base-Base interactions energy: -169.120 where: short stacking energy: -76.465 Base-Backbone interact. energy: 1.611 local terms energy: -89.362210 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -16.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -244.519855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.519855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.519855 (E_RNA) where: Base-Base interactions energy: -157.423 where: short stacking energy: -75.719 Base-Backbone interact. energy: -0.045 local terms energy: -87.445265 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -16.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -232.695662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.695662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.695662 (E_RNA) where: Base-Base interactions energy: -149.641 where: short stacking energy: -63.165 Base-Backbone interact. energy: -0.078 local terms energy: -82.976852 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -19.718 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: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -223.754544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.754544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.754544 (E_RNA) where: Base-Base interactions energy: -148.057 where: short stacking energy: -64.557 Base-Backbone interact. energy: -0.060 local terms energy: -75.637480 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -15.405 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: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -208.667906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.667906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.667906 (E_RNA) where: Base-Base interactions energy: -138.122 where: short stacking energy: -54.827 Base-Backbone interact. energy: 1.406 local terms energy: -74.235747 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -6.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.283 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -88.579674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.579674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.579674 (E_RNA) where: Base-Base interactions energy: -32.348 where: short stacking energy: -15.968 Base-Backbone interact. energy: -0.428 local terms energy: -56.374603 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -14.170 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: 4.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -344.441708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.441708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.441708 (E_RNA) where: Base-Base interactions energy: -245.595 where: short stacking energy: -96.823 Base-Backbone interact. energy: -0.973 local terms energy: -98.026383 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -24.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -308.814839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.814839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.814839 (E_RNA) where: Base-Base interactions energy: -212.240 where: short stacking energy: -89.417 Base-Backbone interact. energy: -0.581 local terms energy: -95.994180 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -23.341 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: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -257.044795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.044795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.044795 (E_RNA) where: Base-Base interactions energy: -174.464 where: short stacking energy: -75.330 Base-Backbone interact. energy: -0.561 local terms energy: -82.019802 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -19.348 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: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -268.460071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.460071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.460071 (E_RNA) where: Base-Base interactions energy: -179.298 where: short stacking energy: -83.195 Base-Backbone interact. energy: 0.843 local terms energy: -90.004961 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -22.610 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: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -223.232270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.232270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.232270 (E_RNA) where: Base-Base interactions energy: -139.539 where: short stacking energy: -62.129 Base-Backbone interact. energy: -0.216 local terms energy: -83.812415 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -15.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -248.044628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.044628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.044628 (E_RNA) where: Base-Base interactions energy: -167.442 where: short stacking energy: -68.119 Base-Backbone interact. energy: -0.029 local terms energy: -80.573454 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -18.788 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: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -238.450522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.450522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.450522 (E_RNA) where: Base-Base interactions energy: -158.223 where: short stacking energy: -69.196 Base-Backbone interact. energy: -0.110 local terms energy: -80.117169 where: bonds (distance) C4'-P energy: -11.979 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -14.282 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: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -233.209931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.209931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.209931 (E_RNA) where: Base-Base interactions energy: -159.618 where: short stacking energy: -70.118 Base-Backbone interact. energy: -0.098 local terms energy: -73.494122 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -13.087 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: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -209.002158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.002158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.002158 (E_RNA) where: Base-Base interactions energy: -139.175 where: short stacking energy: -58.406 Base-Backbone interact. energy: -0.475 local terms energy: -71.138545 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -10.074 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -8.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.786 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -94.043179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.043179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.043179 (E_RNA) where: Base-Base interactions energy: -35.011 where: short stacking energy: -21.947 Base-Backbone interact. energy: 0.303 local terms energy: -59.563836 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: 3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -328.470358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.470358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.470358 (E_RNA) where: Base-Base interactions energy: -230.409 where: short stacking energy: -91.558 Base-Backbone interact. energy: -0.706 local terms energy: -97.967050 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -297.276483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.276483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.276483 (E_RNA) where: Base-Base interactions energy: -207.378 where: short stacking energy: -87.756 Base-Backbone interact. energy: -0.880 local terms energy: -89.600872 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -21.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -272.104380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.104380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.104380 (E_RNA) where: Base-Base interactions energy: -178.720 where: short stacking energy: -79.068 Base-Backbone interact. energy: -0.103 local terms energy: -93.280880 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -20.335 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: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -272.121368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.121368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.121368 (E_RNA) where: Base-Base interactions energy: -183.193 where: short stacking energy: -81.903 Base-Backbone interact. energy: -0.645 local terms energy: -88.283294 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -21.377 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: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -248.517927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.517927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.517927 (E_RNA) where: Base-Base interactions energy: -168.478 where: short stacking energy: -86.886 Base-Backbone interact. energy: 2.858 local terms energy: -82.898359 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -22.616 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: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -221.486911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.486911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.486911 (E_RNA) where: Base-Base interactions energy: -146.057 where: short stacking energy: -51.651 Base-Backbone interact. energy: 2.101 local terms energy: -77.531498 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -8.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -237.421810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.421810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.421810 (E_RNA) where: Base-Base interactions energy: -146.413 where: short stacking energy: -70.502 Base-Backbone interact. energy: -0.957 local terms energy: -90.051608 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -14.690 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: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -223.731378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.731378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.731378 (E_RNA) where: Base-Base interactions energy: -142.948 where: short stacking energy: -63.580 Base-Backbone interact. energy: -0.066 local terms energy: -80.717645 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -13.971 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: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -229.070295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.070295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.070295 (E_RNA) where: Base-Base interactions energy: -150.435 where: short stacking energy: -66.586 Base-Backbone interact. energy: -0.102 local terms energy: -79.302874 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -14.223 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -15.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -86.746188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.746188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.746188 (E_RNA) where: Base-Base interactions energy: -26.933 where: short stacking energy: -20.376 Base-Backbone interact. energy: -0.265 local terms energy: -60.463284 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: 2.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -325.653335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.653335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.653335 (E_RNA) where: Base-Base interactions energy: -233.382 where: short stacking energy: -93.556 Base-Backbone interact. energy: -0.642 local terms energy: -92.154028 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -24.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -296.537815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.537815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.537815 (E_RNA) where: Base-Base interactions energy: -204.932 where: short stacking energy: -80.997 Base-Backbone interact. energy: -0.528 local terms energy: -91.826335 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -21.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -259.724897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.724897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.724897 (E_RNA) where: Base-Base interactions energy: -173.338 where: short stacking energy: -80.223 Base-Backbone interact. energy: -0.782 local terms energy: -85.605324 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -23.788 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: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -259.797681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.797681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.797681 (E_RNA) where: Base-Base interactions energy: -174.160 where: short stacking energy: -85.732 Base-Backbone interact. energy: -0.624 local terms energy: -85.013645 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -24.552 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: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -242.436580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.436580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.436580 (E_RNA) where: Base-Base interactions energy: -153.644 where: short stacking energy: -72.707 Base-Backbone interact. energy: -0.145 local terms energy: -89.069853 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -17.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -240.958734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.958734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.958734 (E_RNA) where: Base-Base interactions energy: -153.825 where: short stacking energy: -62.148 Base-Backbone interact. energy: -0.099 local terms energy: -87.034155 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -16.502 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: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -227.490844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.490844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.490844 (E_RNA) where: Base-Base interactions energy: -147.191 where: short stacking energy: -56.035 Base-Backbone interact. energy: -0.031 local terms energy: -80.269094 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -13.839 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: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -224.156070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.156070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.156070 (E_RNA) where: Base-Base interactions energy: -148.092 where: short stacking energy: -65.547 Base-Backbone interact. energy: 1.458 local terms energy: -77.522072 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -12.974 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -13.737 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: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -210.371577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.371577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.371577 (E_RNA) where: Base-Base interactions energy: -137.857 where: short stacking energy: -63.439 Base-Backbone interact. energy: -0.323 local terms energy: -72.191151 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -12.551 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -14.777 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: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -85.032347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.032347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.032347 (E_RNA) where: Base-Base interactions energy: -26.029 where: short stacking energy: -26.029 Base-Backbone interact. energy: -0.376 local terms energy: -58.628110 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -0.417 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: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -310.399298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.399298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.399298 (E_RNA) where: Base-Base interactions energy: -211.619 where: short stacking energy: -92.350 Base-Backbone interact. energy: -0.010 local terms energy: -102.038943 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -14.939 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: 3.269 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -300.364008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.364008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.364008 (E_RNA) where: Base-Base interactions energy: -206.906 where: short stacking energy: -80.991 Base-Backbone interact. energy: -1.431 local terms energy: -92.522562 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -19.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -257.202768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.202768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.202768 (E_RNA) where: Base-Base interactions energy: -170.982 where: short stacking energy: -76.375 Base-Backbone interact. energy: -0.756 local terms energy: -87.618280 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -17.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.154 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -270.988353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.988353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.988353 (E_RNA) where: Base-Base interactions energy: -170.997 where: short stacking energy: -81.023 Base-Backbone interact. energy: -0.442 local terms energy: -100.229618 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -14.787 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: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -254.176885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.176885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.176885 (E_RNA) where: Base-Base interactions energy: -168.907 where: short stacking energy: -82.735 Base-Backbone interact. energy: -0.363 local terms energy: -86.050809 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -21.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -241.806135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.806135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.806135 (E_RNA) where: Base-Base interactions energy: -158.050 where: short stacking energy: -72.688 Base-Backbone interact. energy: -0.102 local terms energy: -84.000501 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -18.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -211.456773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.456773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.456773 (E_RNA) where: Base-Base interactions energy: -140.807 where: short stacking energy: -61.153 Base-Backbone interact. energy: -0.522 local terms energy: -70.811373 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -11.159 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -10.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -209.558709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.558709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.558709 (E_RNA) where: Base-Base interactions energy: -131.472 where: short stacking energy: -57.799 Base-Backbone interact. energy: -0.842 local terms energy: -77.244692 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -10.366 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: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -232.039906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.039906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.039906 (E_RNA) where: Base-Base interactions energy: -163.029 where: short stacking energy: -67.831 Base-Backbone interact. energy: -0.591 local terms energy: -68.420195 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -7.816 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -17.710 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: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -92.922970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.922970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.922970 (E_RNA) where: Base-Base interactions energy: -37.076 where: short stacking energy: -33.264 Base-Backbone interact. energy: -0.301 local terms energy: -55.745640 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -6.560 tors. eta vs tors. theta energy: -1.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -310.868940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.868940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.868940 (E_RNA) where: Base-Base interactions energy: -215.489 where: short stacking energy: -94.554 Base-Backbone interact. energy: -0.271 local terms energy: -98.190452 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -26.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.081 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -298.614350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.614350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.614350 (E_RNA) where: Base-Base interactions energy: -198.755 where: short stacking energy: -86.390 Base-Backbone interact. energy: -0.201 local terms energy: -99.984223 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -22.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -254.957890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.957890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.957890 (E_RNA) where: Base-Base interactions energy: -166.563 where: short stacking energy: -79.094 Base-Backbone interact. energy: -0.705 local terms energy: -87.689565 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -19.431 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: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -283.544345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.544345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.544345 (E_RNA) where: Base-Base interactions energy: -188.761 where: short stacking energy: -83.478 Base-Backbone interact. energy: -0.943 local terms energy: -93.840398 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -24.889 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: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -269.649407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.649407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.649407 (E_RNA) where: Base-Base interactions energy: -172.718 where: short stacking energy: -74.850 Base-Backbone interact. energy: -0.022 local terms energy: -96.909904 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -21.266 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: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -219.239157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.239157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.239157 (E_RNA) where: Base-Base interactions energy: -142.836 where: short stacking energy: -55.294 Base-Backbone interact. energy: -0.633 local terms energy: -75.769869 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -9.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -232.254008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.254008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.254008 (E_RNA) where: Base-Base interactions energy: -161.661 where: short stacking energy: -71.749 Base-Backbone interact. energy: -1.073 local terms energy: -69.520925 where: bonds (distance) C4'-P energy: -11.194 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -11.819 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: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -239.857778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.857778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.857778 (E_RNA) where: Base-Base interactions energy: -160.856 where: short stacking energy: -67.962 Base-Backbone interact. energy: -0.012 local terms energy: -78.989286 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -16.082 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: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -202.692605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.692605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.692605 (E_RNA) where: Base-Base interactions energy: -133.408 where: short stacking energy: -57.262 Base-Backbone interact. energy: -0.230 local terms energy: -69.054549 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -12.509 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: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -101.228196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.228196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.228196 (E_RNA) where: Base-Base interactions energy: -41.916 where: short stacking energy: -27.317 Base-Backbone interact. energy: -0.937 local terms energy: -58.375483 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -9.711 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -0.475 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: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -297.947791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.947791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.947791 (E_RNA) where: Base-Base interactions energy: -201.648 where: short stacking energy: -85.651 Base-Backbone interact. energy: -0.468 local terms energy: -98.483501 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -21.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.652 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -317.375791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.375791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.375791 (E_RNA) where: Base-Base interactions energy: -217.641 where: short stacking energy: -93.303 Base-Backbone interact. energy: -0.332 local terms energy: -99.402762 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -24.717 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: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -273.680519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.680519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.680519 (E_RNA) where: Base-Base interactions energy: -187.130 where: short stacking energy: -79.049 Base-Backbone interact. energy: -0.074 local terms energy: -86.476457 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -17.388 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: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -258.964159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.964159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.964159 (E_RNA) where: Base-Base interactions energy: -181.018 where: short stacking energy: -63.934 Base-Backbone interact. energy: -0.623 local terms energy: -77.323901 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -11.043 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: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -236.437505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.437505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.437505 (E_RNA) where: Base-Base interactions energy: -160.949 where: short stacking energy: -72.353 Base-Backbone interact. energy: 0.381 local terms energy: -76.170263 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -12.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -250.128741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.128741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.128741 (E_RNA) where: Base-Base interactions energy: -167.822 where: short stacking energy: -73.690 Base-Backbone interact. energy: -0.060 local terms energy: -82.246664 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -15.408 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: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -200.800730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.800730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.800730 (E_RNA) where: Base-Base interactions energy: -128.518 where: short stacking energy: -58.650 Base-Backbone interact. energy: -1.082 local terms energy: -71.757303 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -12.355 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -12.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -248.073740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.073740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.073740 (E_RNA) where: Base-Base interactions energy: -173.499 where: short stacking energy: -68.738 Base-Backbone interact. energy: -0.325 local terms energy: -74.249736 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -15.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -95.791549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.791549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.791549 (E_RNA) where: Base-Base interactions energy: -48.344 where: short stacking energy: -30.558 Base-Backbone interact. energy: -0.736 local terms energy: -53.054079 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -2.423 tors. eta vs tors. theta energy: 1.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.342 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -178.396145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.396145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.396145 (E_RNA) where: Base-Base interactions energy: -110.603 where: short stacking energy: -43.597 Base-Backbone interact. energy: -0.351 local terms energy: -67.697218 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -10.439 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -7.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -296.678879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.678879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.678879 (E_RNA) where: Base-Base interactions energy: -200.325 where: short stacking energy: -91.085 Base-Backbone interact. energy: -0.355 local terms energy: -97.385958 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -24.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -307.685323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.685323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.685323 (E_RNA) where: Base-Base interactions energy: -208.307 where: short stacking energy: -82.600 Base-Backbone interact. energy: -0.994 local terms energy: -98.384490 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -26.624 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: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -273.358780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.358780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.358780 (E_RNA) where: Base-Base interactions energy: -181.840 where: short stacking energy: -83.791 Base-Backbone interact. energy: -0.055 local terms energy: -91.512689 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -21.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -270.900122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.900122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.900122 (E_RNA) where: Base-Base interactions energy: -188.637 where: short stacking energy: -82.854 Base-Backbone interact. energy: -0.611 local terms energy: -81.668608 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -13.482 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -24.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -262.403005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.403005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.403005 (E_RNA) where: Base-Base interactions energy: -177.518 where: short stacking energy: -70.253 Base-Backbone interact. energy: -1.160 local terms energy: -83.724506 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -17.806 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: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -254.924705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.924705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.924705 (E_RNA) where: Base-Base interactions energy: -170.511 where: short stacking energy: -84.061 Base-Backbone interact. energy: -0.009 local terms energy: -86.436412 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -21.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.031 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -210.616385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.616385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.616385 (E_RNA) where: Base-Base interactions energy: -140.224 where: short stacking energy: -62.708 Base-Backbone interact. energy: 0.484 local terms energy: -71.543240 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -12.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -224.417114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.417114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.417114 (E_RNA) where: Base-Base interactions energy: -155.259 where: short stacking energy: -63.801 Base-Backbone interact. energy: -0.097 local terms energy: -69.061401 where: bonds (distance) C4'-P energy: -12.097 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -15.474 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: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -99.680552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.680552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.680552 (E_RNA) where: Base-Base interactions energy: -27.279 where: short stacking energy: -27.279 Base-Backbone interact. energy: 0.703 local terms energy: -73.104007 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -2.985 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: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -193.531179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.531179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.531179 (E_RNA) where: Base-Base interactions energy: -122.018 where: short stacking energy: -48.742 Base-Backbone interact. energy: -0.718 local terms energy: -70.795646 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -5.556 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: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -326.973845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.973845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.973845 (E_RNA) where: Base-Base interactions energy: -223.560 where: short stacking energy: -91.407 Base-Backbone interact. energy: -0.193 local terms energy: -103.220196 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -24.479 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: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -292.950299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.950299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.950299 (E_RNA) where: Base-Base interactions energy: -194.236 where: short stacking energy: -81.862 Base-Backbone interact. energy: -0.981 local terms energy: -97.733168 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -23.195 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: 218 Temperature: 1.000000 Total energy: -288.544194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.544194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.544194 (E_RNA) where: Base-Base interactions energy: -197.670 where: short stacking energy: -84.357 Base-Backbone interact. energy: -0.172 local terms energy: -90.701535 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -25.607 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: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -265.943539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.943539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.943539 (E_RNA) where: Base-Base interactions energy: -166.614 where: short stacking energy: -83.925 Base-Backbone interact. energy: -0.068 local terms energy: -100.177446 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -24.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -245.500243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.500243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.500243 (E_RNA) where: Base-Base interactions energy: -157.992 where: short stacking energy: -72.861 Base-Backbone interact. energy: -0.222 local terms energy: -90.223163 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -16.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.937 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -267.420052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.420052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.420052 (E_RNA) where: Base-Base interactions energy: -179.173 where: short stacking energy: -73.564 Base-Backbone interact. energy: -0.862 local terms energy: -88.455121 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -20.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -225.931332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.931332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.931332 (E_RNA) where: Base-Base interactions energy: -151.114 where: short stacking energy: -65.731 Base-Backbone interact. energy: -0.628 local terms energy: -74.189274 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -15.912 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: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -217.040262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.040262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.040262 (E_RNA) where: Base-Base interactions energy: -141.024 where: short stacking energy: -68.227 Base-Backbone interact. energy: -0.468 local terms energy: -75.548486 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -15.572 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: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -202.917397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.917397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.917397 (E_RNA) where: Base-Base interactions energy: -128.678 where: short stacking energy: -51.470 Base-Backbone interact. energy: -0.176 local terms energy: -74.063800 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -12.055 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: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -105.371192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.371192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.371192 (E_RNA) where: Base-Base interactions energy: -42.410 where: short stacking energy: -15.564 Base-Backbone interact. energy: -0.304 local terms energy: -62.813257 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -11.122 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: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -333.727125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.727125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.727125 (E_RNA) where: Base-Base interactions energy: -231.023 where: short stacking energy: -90.585 Base-Backbone interact. energy: 0.140 local terms energy: -103.887350 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -28.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -284.770073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.770073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.770073 (E_RNA) where: Base-Base interactions energy: -191.986 where: short stacking energy: -83.118 Base-Backbone interact. energy: -0.876 local terms energy: -92.489087 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -20.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -287.344207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.344207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.344207 (E_RNA) where: Base-Base interactions energy: -203.178 where: short stacking energy: -76.820 Base-Backbone interact. energy: -0.289 local terms energy: -83.877455 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -15.413 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: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -262.735792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.735792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.735792 (E_RNA) where: Base-Base interactions energy: -175.725 where: short stacking energy: -89.783 Base-Backbone interact. energy: -0.363 local terms energy: -87.985702 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -22.896 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: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -233.388865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.388865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.388865 (E_RNA) where: Base-Base interactions energy: -147.976 where: short stacking energy: -64.511 Base-Backbone interact. energy: -1.523 local terms energy: -83.889466 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -18.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -265.983367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.983367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.983367 (E_RNA) where: Base-Base interactions energy: -188.256 where: short stacking energy: -67.624 Base-Backbone interact. energy: 0.632 local terms energy: -79.505258 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -13.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -221.574688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.574688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.574688 (E_RNA) where: Base-Base interactions energy: -139.626 where: short stacking energy: -63.928 Base-Backbone interact. energy: -0.083 local terms energy: -82.524365 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -14.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -220.610471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.610471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.610471 (E_RNA) where: Base-Base interactions energy: -150.124 where: short stacking energy: -63.108 Base-Backbone interact. energy: -0.289 local terms energy: -70.197274 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -8.516 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: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -211.583272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.583272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.583272 (E_RNA) where: Base-Base interactions energy: -135.531 where: short stacking energy: -53.119 Base-Backbone interact. energy: -0.205 local terms energy: -76.080104 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -7.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -100.529005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.529005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.529005 (E_RNA) where: Base-Base interactions energy: -38.791 where: short stacking energy: -38.791 Base-Backbone interact. energy: -0.153 local terms energy: -62.223026 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -11.883 flat angles P-C4'-P energy: -6.981 tors. eta vs tors. theta energy: -10.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -328.891902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.891902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.891902 (E_RNA) where: Base-Base interactions energy: -230.324 where: short stacking energy: -91.472 Base-Backbone interact. energy: -0.627 local terms energy: -97.940318 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -27.759 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: 220 Temperature: 0.950000 Total energy: -289.729654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.729654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.729654 (E_RNA) where: Base-Base interactions energy: -199.566 where: short stacking energy: -86.995 Base-Backbone interact. energy: -0.001 local terms energy: -90.395629 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -23.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -295.362971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.362971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.362971 (E_RNA) where: Base-Base interactions energy: -201.630 where: short stacking energy: -86.161 Base-Backbone interact. energy: -0.198 local terms energy: -93.986152 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -20.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -245.162068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.162068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.162068 (E_RNA) where: Base-Base interactions energy: -157.472 where: short stacking energy: -74.303 Base-Backbone interact. energy: -0.027 local terms energy: -89.161742 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -14.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -244.886632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.886632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.886632 (E_RNA) where: Base-Base interactions energy: -156.483 where: short stacking energy: -73.279 Base-Backbone interact. energy: -0.342 local terms energy: -90.109903 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -14.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -251.707036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.707036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.707036 (E_RNA) where: Base-Base interactions energy: -171.968 where: short stacking energy: -67.494 Base-Backbone interact. energy: -0.335 local terms energy: -80.176290 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -11.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -210.141649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.141649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.141649 (E_RNA) where: Base-Base interactions energy: -137.252 where: short stacking energy: -63.616 Base-Backbone interact. energy: -0.022 local terms energy: -72.867555 where: bonds (distance) C4'-P energy: -9.383 bonds (distance) P-C4' energy: -13.037 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -14.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -225.309019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.309019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.309019 (E_RNA) where: Base-Base interactions energy: -146.123 where: short stacking energy: -69.511 Base-Backbone interact. energy: -0.221 local terms energy: -79.345403 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -16.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -217.219680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.219680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.219680 (E_RNA) where: Base-Base interactions energy: -148.001 where: short stacking energy: -71.841 Base-Backbone interact. energy: 0.403 local terms energy: -70.497186 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -12.811 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -13.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -93.644315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.644315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.644315 (E_RNA) where: Base-Base interactions energy: -45.161 where: short stacking energy: -13.912 Base-Backbone interact. energy: -0.502 local terms energy: -47.980960 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -12.465 flat angles P-C4'-P energy: -8.336 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: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -325.895471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.895471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.895471 (E_RNA) where: Base-Base interactions energy: -227.273 where: short stacking energy: -89.739 Base-Backbone interact. energy: -0.961 local terms energy: -97.661687 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -26.743 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: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -296.307705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.307705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.307705 (E_RNA) where: Base-Base interactions energy: -200.771 where: short stacking energy: -85.988 Base-Backbone interact. energy: -0.335 local terms energy: -95.201720 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -23.179 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: 221 Temperature: 1.000000 Total energy: -277.202878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.202878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.202878 (E_RNA) where: Base-Base interactions energy: -184.148 where: short stacking energy: -77.469 Base-Backbone interact. energy: -0.497 local terms energy: -92.558121 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -16.692 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -261.709522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.709522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.709522 (E_RNA) where: Base-Base interactions energy: -164.194 where: short stacking energy: -72.926 Base-Backbone interact. energy: -0.114 local terms energy: -97.401973 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -19.759 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: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -257.008971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.008971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.008971 (E_RNA) where: Base-Base interactions energy: -168.736 where: short stacking energy: -85.647 Base-Backbone interact. energy: -0.330 local terms energy: -87.943036 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -15.881 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: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -253.005873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.005873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.005873 (E_RNA) where: Base-Base interactions energy: -169.791 where: short stacking energy: -74.994 Base-Backbone interact. energy: -0.064 local terms energy: -83.150649 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -21.744 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: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -228.007386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.007386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.007386 (E_RNA) where: Base-Base interactions energy: -151.039 where: short stacking energy: -68.565 Base-Backbone interact. energy: 1.304 local terms energy: -78.572439 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -14.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -222.461516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.461516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.461516 (E_RNA) where: Base-Base interactions energy: -150.687 where: short stacking energy: -71.885 Base-Backbone interact. energy: -0.061 local terms energy: -76.969752 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -15.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.256 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -193.941758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.941758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.941758 (E_RNA) where: Base-Base interactions energy: -120.216 where: short stacking energy: -48.850 Base-Backbone interact. energy: -0.166 local terms energy: -73.559141 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -10.016 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -13.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -95.291674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.291674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.291674 (E_RNA) where: Base-Base interactions energy: -32.607 where: short stacking energy: -22.337 Base-Backbone interact. energy: -1.660 local terms energy: -61.025240 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: 0.137 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: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -315.588471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.588471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.588471 (E_RNA) where: Base-Base interactions energy: -214.174 where: short stacking energy: -89.419 Base-Backbone interact. energy: -0.065 local terms energy: -101.419848 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -25.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -304.830237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.830237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.830237 (E_RNA) where: Base-Base interactions energy: -212.135 where: short stacking energy: -85.795 Base-Backbone interact. energy: -0.370 local terms energy: -92.325287 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -22.601 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: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -272.494985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.494985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.494985 (E_RNA) where: Base-Base interactions energy: -173.370 where: short stacking energy: -88.566 Base-Backbone interact. energy: -0.065 local terms energy: -99.059483 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -25.779 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: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -259.526285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.526285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.526285 (E_RNA) where: Base-Base interactions energy: -172.918 where: short stacking energy: -81.606 Base-Backbone interact. energy: -0.108 local terms energy: -86.500119 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -17.595 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: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -242.377457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.377457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.377457 (E_RNA) where: Base-Base interactions energy: -159.194 where: short stacking energy: -65.643 Base-Backbone interact. energy: -0.339 local terms energy: -82.844223 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -12.417 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: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -248.218919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.218919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.218919 (E_RNA) where: Base-Base interactions energy: -162.584 where: short stacking energy: -78.035 Base-Backbone interact. energy: -0.162 local terms energy: -85.473646 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -13.586 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -22.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -243.216249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.216249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.216249 (E_RNA) where: Base-Base interactions energy: -165.359 where: short stacking energy: -65.901 Base-Backbone interact. energy: 0.164 local terms energy: -78.021297 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -10.890 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: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -221.636285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.636285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.636285 (E_RNA) where: Base-Base interactions energy: -145.607 where: short stacking energy: -70.309 Base-Backbone interact. energy: -0.289 local terms energy: -75.740783 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -16.298 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: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -211.838547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.838547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.838547 (E_RNA) where: Base-Base interactions energy: -145.383 where: short stacking energy: -65.382 Base-Backbone interact. energy: -0.153 local terms energy: -67.648032 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -11.393 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -13.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -89.574868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.574868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.574868 (E_RNA) where: Base-Base interactions energy: -34.437 where: short stacking energy: -27.639 Base-Backbone interact. energy: -0.550 local terms energy: -54.967597 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: 1.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -312.449892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.449892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.449892 (E_RNA) where: Base-Base interactions energy: -214.694 where: short stacking energy: -92.416 Base-Backbone interact. energy: -0.025 local terms energy: -98.827233 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -23.418 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: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -290.451290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.451290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.451290 (E_RNA) where: Base-Base interactions energy: -197.307 where: short stacking energy: -85.003 Base-Backbone interact. energy: -0.007 local terms energy: -93.138109 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -21.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -289.877596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.877596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.877596 (E_RNA) where: Base-Base interactions energy: -201.538 where: short stacking energy: -87.588 Base-Backbone interact. energy: -0.114 local terms energy: -88.226026 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -22.215 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: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -251.231382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.231382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.231382 (E_RNA) where: Base-Base interactions energy: -162.612 where: short stacking energy: -83.412 Base-Backbone interact. energy: -0.152 local terms energy: -88.879418 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -19.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -247.538572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.538572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.538572 (E_RNA) where: Base-Base interactions energy: -166.083 where: short stacking energy: -74.113 Base-Backbone interact. energy: -0.678 local terms energy: -81.123509 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -18.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -245.771285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.771285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.771285 (E_RNA) where: Base-Base interactions energy: -161.046 where: short stacking energy: -75.352 Base-Backbone interact. energy: -0.009 local terms energy: -84.717111 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -21.655 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: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -261.772730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.772730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.772730 (E_RNA) where: Base-Base interactions energy: -180.977 where: short stacking energy: -78.042 Base-Backbone interact. energy: -0.040 local terms energy: -81.986628 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -5.373 tors. eta vs tors. theta energy: -23.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -236.460515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.460515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.460515 (E_RNA) where: Base-Base interactions energy: -155.875 where: short stacking energy: -74.821 Base-Backbone interact. energy: -0.082 local terms energy: -80.503293 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -17.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -222.088268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.088268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.088268 (E_RNA) where: Base-Base interactions energy: -142.848 where: short stacking energy: -55.290 Base-Backbone interact. energy: -0.119 local terms energy: -79.121166 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -14.793 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: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -95.609980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.609980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.609980 (E_RNA) where: Base-Base interactions energy: -33.752 where: short stacking energy: -33.645 Base-Backbone interact. energy: -0.710 local terms energy: -61.148628 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -12.751 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -6.268 tors. eta vs tors. theta energy: -5.247 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: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -308.763043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.763043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.763043 (E_RNA) where: Base-Base interactions energy: -211.591 where: short stacking energy: -91.213 Base-Backbone interact. energy: -0.195 local terms energy: -97.007110 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -23.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -302.908720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.908720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.908720 (E_RNA) where: Base-Base interactions energy: -214.137 where: short stacking energy: -87.603 Base-Backbone interact. energy: -0.118 local terms energy: -88.653966 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -18.413 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: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -294.409321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.409321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.409321 (E_RNA) where: Base-Base interactions energy: -198.545 where: short stacking energy: -86.168 Base-Backbone interact. energy: -0.509 local terms energy: -95.354575 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -19.209 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: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -245.595008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.595008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.595008 (E_RNA) where: Base-Base interactions energy: -168.836 where: short stacking energy: -64.408 Base-Backbone interact. energy: -0.019 local terms energy: -76.740502 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -11.587 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: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -246.473737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.473737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.473737 (E_RNA) where: Base-Base interactions energy: -159.472 where: short stacking energy: -68.452 Base-Backbone interact. energy: -0.449 local terms energy: -86.552480 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -13.389 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: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -218.327756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.327756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.327756 (E_RNA) where: Base-Base interactions energy: -138.615 where: short stacking energy: -58.046 Base-Backbone interact. energy: -0.203 local terms energy: -81.124702 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -14.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -267.430208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.430208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.430208 (E_RNA) where: Base-Base interactions energy: -176.818 where: short stacking energy: -84.824 Base-Backbone interact. energy: -0.740 local terms energy: -92.810937 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -22.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.939 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -234.838846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.838846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.838846 (E_RNA) where: Base-Base interactions energy: -171.148 where: short stacking energy: -68.495 Base-Backbone interact. energy: 0.308 local terms energy: -64.636448 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -8.351 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -9.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -216.630445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.630445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.630445 (E_RNA) where: Base-Base interactions energy: -145.013 where: short stacking energy: -63.539 Base-Backbone interact. energy: -0.098 local terms energy: -75.358215 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -10.931 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -14.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.839 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -84.338647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.338647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.338647 (E_RNA) where: Base-Base interactions energy: -41.446 where: short stacking energy: -30.681 Base-Backbone interact. energy: -0.319 local terms energy: -46.551504 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -11.805 flat angles P-C4'-P energy: -4.394 tors. eta vs tors. theta energy: 1.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.978 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -314.953693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.953693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.953693 (E_RNA) where: Base-Base interactions energy: -215.450 where: short stacking energy: -95.521 Base-Backbone interact. energy: -0.180 local terms energy: -99.323699 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -26.446 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: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -298.350056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.350056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.350056 (E_RNA) where: Base-Base interactions energy: -207.435 where: short stacking energy: -88.951 Base-Backbone interact. energy: -0.109 local terms energy: -90.805689 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -22.462 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: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -293.126928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.126928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.126928 (E_RNA) where: Base-Base interactions energy: -199.662 where: short stacking energy: -85.187 Base-Backbone interact. energy: -0.373 local terms energy: -93.091952 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -21.131 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: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -247.053380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.053380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.053380 (E_RNA) where: Base-Base interactions energy: -166.854 where: short stacking energy: -73.614 Base-Backbone interact. energy: -0.041 local terms energy: -80.158733 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -17.058 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: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -247.965686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.965686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.965686 (E_RNA) where: Base-Base interactions energy: -162.696 where: short stacking energy: -66.098 Base-Backbone interact. energy: 0.167 local terms energy: -85.435975 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -16.855 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: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -249.342636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.342636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.342636 (E_RNA) where: Base-Base interactions energy: -168.670 where: short stacking energy: -73.577 Base-Backbone interact. energy: -1.571 local terms energy: -79.100978 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -11.176 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -19.937 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: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -234.149422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.149422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.149422 (E_RNA) where: Base-Base interactions energy: -152.593 where: short stacking energy: -62.211 Base-Backbone interact. energy: -0.042 local terms energy: -82.757270 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -8.248 tors. eta vs tors. theta energy: -16.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -239.151168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.151168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.151168 (E_RNA) where: Base-Base interactions energy: -154.891 where: short stacking energy: -63.854 Base-Backbone interact. energy: -0.257 local terms energy: -84.893304 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -14.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -212.988632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.988632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.988632 (E_RNA) where: Base-Base interactions energy: -138.464 where: short stacking energy: -61.569 Base-Backbone interact. energy: 0.071 local terms energy: -74.595947 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -13.138 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: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -89.579145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.579145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.579145 (E_RNA) where: Base-Base interactions energy: -37.198 where: short stacking energy: -25.695 Base-Backbone interact. energy: 0.173 local terms energy: -54.364840 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: 5.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -296.759090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.759090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.759090 (E_RNA) where: Base-Base interactions energy: -208.531 where: short stacking energy: -83.305 Base-Backbone interact. energy: -0.946 local terms energy: -87.282685 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -20.512 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: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -320.664211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.664211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.664211 (E_RNA) where: Base-Base interactions energy: -222.390 where: short stacking energy: -88.124 Base-Backbone interact. energy: -0.546 local terms energy: -97.728378 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -23.311 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: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -300.938689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.938689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.938689 (E_RNA) where: Base-Base interactions energy: -201.259 where: short stacking energy: -86.847 Base-Backbone interact. energy: -0.337 local terms energy: -99.342175 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -22.929 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: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -251.477039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.477039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.477039 (E_RNA) where: Base-Base interactions energy: -162.155 where: short stacking energy: -74.855 Base-Backbone interact. energy: -0.270 local terms energy: -89.051663 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -17.689 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: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -246.557787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.557787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.557787 (E_RNA) where: Base-Base interactions energy: -162.987 where: short stacking energy: -68.828 Base-Backbone interact. energy: -0.044 local terms energy: -83.526849 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -15.106 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: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -264.735380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.735380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.735380 (E_RNA) where: Base-Base interactions energy: -172.695 where: short stacking energy: -75.334 Base-Backbone interact. energy: -0.054 local terms energy: -91.986364 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -20.687 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: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -232.019004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.019004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.019004 (E_RNA) where: Base-Base interactions energy: -160.419 where: short stacking energy: -71.806 Base-Backbone interact. energy: -0.084 local terms energy: -73.728577 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -14.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.213 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -225.191847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.191847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.191847 (E_RNA) where: Base-Base interactions energy: -145.679 where: short stacking energy: -69.398 Base-Backbone interact. energy: -0.001 local terms energy: -82.582916 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -10.062 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: 3.071 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -225.465288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.465288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.465288 (E_RNA) where: Base-Base interactions energy: -147.538 where: short stacking energy: -52.566 Base-Backbone interact. energy: -0.040 local terms energy: -77.888021 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -14.497 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: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -90.641482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.641482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.641482 (E_RNA) where: Base-Base interactions energy: -32.452 where: short stacking energy: -22.025 Base-Backbone interact. energy: 0.314 local terms energy: -58.503971 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: 4.319 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: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -311.739681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.739681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.739681 (E_RNA) where: Base-Base interactions energy: -216.098 where: short stacking energy: -89.800 Base-Backbone interact. energy: -1.503 local terms energy: -94.138483 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -10.164 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: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -316.337088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.337088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.337088 (E_RNA) where: Base-Base interactions energy: -222.022 where: short stacking energy: -92.299 Base-Backbone interact. energy: -0.729 local terms energy: -93.585800 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -24.714 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: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -284.670923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.670923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.670923 (E_RNA) where: Base-Base interactions energy: -192.836 where: short stacking energy: -85.950 Base-Backbone interact. energy: -0.004 local terms energy: -91.831174 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -6.222 tors. eta vs tors. theta energy: -26.057 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: 4, replica: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -253.684293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.684293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.684293 (E_RNA) where: Base-Base interactions energy: -166.732 where: short stacking energy: -79.109 Base-Backbone interact. energy: -0.072 local terms energy: -86.881081 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -21.133 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: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -236.378138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.378138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.378138 (E_RNA) where: Base-Base interactions energy: -163.947 where: short stacking energy: -68.779 Base-Backbone interact. energy: -0.270 local terms energy: -72.161090 where: bonds (distance) C4'-P energy: -10.917 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -12.853 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: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -262.087824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.087824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.087824 (E_RNA) where: Base-Base interactions energy: -176.030 where: short stacking energy: -78.540 Base-Backbone interact. energy: -0.147 local terms energy: -85.910938 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -12.439 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -20.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -251.814097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.814097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.814097 (E_RNA) where: Base-Base interactions energy: -169.002 where: short stacking energy: -82.304 Base-Backbone interact. energy: -0.335 local terms energy: -82.477336 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -13.255 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -23.548 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: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -237.314782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.314782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.314782 (E_RNA) where: Base-Base interactions energy: -157.232 where: short stacking energy: -74.228 Base-Backbone interact. energy: -0.493 local terms energy: -82.746402 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -13.882 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -17.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.157 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -209.552215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.552215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.552215 (E_RNA) where: Base-Base interactions energy: -133.066 where: short stacking energy: -62.112 Base-Backbone interact. energy: -0.088 local terms energy: -76.397702 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -12.369 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: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -89.898272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.898272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.898272 (E_RNA) where: Base-Base interactions energy: -32.615 where: short stacking energy: -23.196 Base-Backbone interact. energy: -0.775 local terms energy: -56.507956 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -9.073 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: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -327.963540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.963540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.963540 (E_RNA) where: Base-Base interactions energy: -226.276 where: short stacking energy: -88.602 Base-Backbone interact. energy: -0.984 local terms energy: -100.849390 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -25.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -305.872976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.872976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.872976 (E_RNA) where: Base-Base interactions energy: -217.275 where: short stacking energy: -85.710 Base-Backbone interact. energy: -0.476 local terms energy: -88.121931 where: bonds (distance) C4'-P energy: -9.562 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -21.447 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: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -275.996811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.996811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.996811 (E_RNA) where: Base-Base interactions energy: -178.905 where: short stacking energy: -80.038 Base-Backbone interact. energy: -0.145 local terms energy: -96.994536 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -22.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -273.139794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.139794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.139794 (E_RNA) where: Base-Base interactions energy: -187.502 where: short stacking energy: -81.250 Base-Backbone interact. energy: -0.712 local terms energy: -84.925707 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -17.924 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: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -247.890683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.890683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.890683 (E_RNA) where: Base-Base interactions energy: -164.155 where: short stacking energy: -67.892 Base-Backbone interact. energy: -0.247 local terms energy: -83.488564 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -16.453 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: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -245.177701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.177701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.177701 (E_RNA) where: Base-Base interactions energy: -162.708 where: short stacking energy: -73.226 Base-Backbone interact. energy: -1.247 local terms energy: -83.599911 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -18.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.377 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -239.871370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.871370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.871370 (E_RNA) where: Base-Base interactions energy: -156.676 where: short stacking energy: -73.399 Base-Backbone interact. energy: -0.111 local terms energy: -83.840473 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -16.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -230.217312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.217312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.217312 (E_RNA) where: Base-Base interactions energy: -164.953 where: short stacking energy: -64.462 Base-Backbone interact. energy: -0.110 local terms energy: -65.478362 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -7.927 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -13.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -203.739302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.739302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.739302 (E_RNA) where: Base-Base interactions energy: -145.645 where: short stacking energy: -60.026 Base-Backbone interact. energy: -0.031 local terms energy: -60.916926 where: bonds (distance) C4'-P energy: -8.730 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -10.664 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -17.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.854 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -91.146920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.146920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.146920 (E_RNA) where: Base-Base interactions energy: -36.790 where: short stacking energy: -26.957 Base-Backbone interact. energy: -0.183 local terms energy: -54.173917 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: 6.428 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: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -318.289119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.289119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.289119 (E_RNA) where: Base-Base interactions energy: -223.911 where: short stacking energy: -89.845 Base-Backbone interact. energy: -0.451 local terms energy: -94.372736 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -23.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -317.547243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.547243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.547243 (E_RNA) where: Base-Base interactions energy: -226.385 where: short stacking energy: -87.228 Base-Backbone interact. energy: -0.099 local terms energy: -91.174909 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -20.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -264.950221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.950221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.950221 (E_RNA) where: Base-Base interactions energy: -175.960 where: short stacking energy: -73.829 Base-Backbone interact. energy: -0.145 local terms energy: -88.844842 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -13.276 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: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -259.621947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.621947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.621947 (E_RNA) where: Base-Base interactions energy: -168.248 where: short stacking energy: -83.050 Base-Backbone interact. energy: -0.770 local terms energy: -91.289098 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -11.005 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: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -263.031486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.031486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.031486 (E_RNA) where: Base-Base interactions energy: -176.837 where: short stacking energy: -77.001 Base-Backbone interact. energy: -0.548 local terms energy: -85.737037 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -17.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -236.403197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.403197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.403197 (E_RNA) where: Base-Base interactions energy: -160.391 where: short stacking energy: -61.057 Base-Backbone interact. energy: -1.416 local terms energy: -75.052536 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -11.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -250.014732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.014732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.014732 (E_RNA) where: Base-Base interactions energy: -164.097 where: short stacking energy: -70.910 Base-Backbone interact. energy: -0.736 local terms energy: -85.181054 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -16.617 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: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -201.461197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.461197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.461197 (E_RNA) where: Base-Base interactions energy: -129.180 where: short stacking energy: -59.822 Base-Backbone interact. energy: -0.218 local terms energy: -72.680097 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -11.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -221.026783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.026783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.026783 (E_RNA) where: Base-Base interactions energy: -141.876 where: short stacking energy: -60.038 Base-Backbone interact. energy: -0.170 local terms energy: -79.092745 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -11.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -89.645907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.645907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.645907 (E_RNA) where: Base-Base interactions energy: -34.869 where: short stacking energy: -21.044 Base-Backbone interact. energy: 1.425 local terms energy: -56.201711 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -13.981 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -0.265 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: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -321.336454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.336454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.336454 (E_RNA) where: Base-Base interactions energy: -225.142 where: short stacking energy: -91.941 Base-Backbone interact. energy: -0.273 local terms energy: -95.921227 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -23.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -298.360686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.360686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.360686 (E_RNA) where: Base-Base interactions energy: -203.562 where: short stacking energy: -86.061 Base-Backbone interact. energy: 0.063 local terms energy: -95.111431 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -19.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -275.471204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.471204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.471204 (E_RNA) where: Base-Base interactions energy: -189.141 where: short stacking energy: -75.149 Base-Backbone interact. energy: -0.880 local terms energy: -85.449978 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -17.026 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: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -258.861910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.861910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.861910 (E_RNA) where: Base-Base interactions energy: -169.582 where: short stacking energy: -78.958 Base-Backbone interact. energy: -0.006 local terms energy: -89.556005 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -15.400 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -19.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -247.014894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.014894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.014894 (E_RNA) where: Base-Base interactions energy: -163.685 where: short stacking energy: -66.978 Base-Backbone interact. energy: 1.128 local terms energy: -84.457661 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -14.776 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: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -260.293254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.293254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.293254 (E_RNA) where: Base-Base interactions energy: -174.608 where: short stacking energy: -74.141 Base-Backbone interact. energy: -0.002 local terms energy: -85.682901 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -21.515 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: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -255.846206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.846206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.846206 (E_RNA) where: Base-Base interactions energy: -173.073 where: short stacking energy: -78.551 Base-Backbone interact. energy: -0.104 local terms energy: -83.963606 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -18.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -184.002680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.002680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.002680 (E_RNA) where: Base-Base interactions energy: -112.220 where: short stacking energy: -50.589 Base-Backbone interact. energy: -0.039 local terms energy: -72.718071 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -10.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -223.248638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.248638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.248638 (E_RNA) where: Base-Base interactions energy: -151.832 where: short stacking energy: -58.778 Base-Backbone interact. energy: -0.374 local terms energy: -72.803268 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -8.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -87.109029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.109029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.109029 (E_RNA) where: Base-Base interactions energy: -33.266 where: short stacking energy: -32.364 Base-Backbone interact. energy: 0.317 local terms energy: -54.159654 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -0.236 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: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -329.736686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.736686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.736686 (E_RNA) where: Base-Base interactions energy: -234.211 where: short stacking energy: -86.969 Base-Backbone interact. energy: -0.935 local terms energy: -94.589942 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -14.252 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: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -272.264356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.264356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.264356 (E_RNA) where: Base-Base interactions energy: -174.711 where: short stacking energy: -85.249 Base-Backbone interact. energy: -0.009 local terms energy: -97.543604 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -25.971 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: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -297.686154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.686154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.686154 (E_RNA) where: Base-Base interactions energy: -206.785 where: short stacking energy: -84.196 Base-Backbone interact. energy: -0.696 local terms energy: -90.205095 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -21.645 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: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -278.413791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.413791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.413791 (E_RNA) where: Base-Base interactions energy: -175.420 where: short stacking energy: -83.685 Base-Backbone interact. energy: -0.292 local terms energy: -102.702277 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -24.590 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: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -248.410389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.410389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.410389 (E_RNA) where: Base-Base interactions energy: -164.367 where: short stacking energy: -73.449 Base-Backbone interact. energy: -0.331 local terms energy: -83.812351 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -19.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -258.827979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.827979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.827979 (E_RNA) where: Base-Base interactions energy: -168.825 where: short stacking energy: -74.502 Base-Backbone interact. energy: -0.189 local terms energy: -89.814087 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -19.799 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: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -246.926034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.926034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.926034 (E_RNA) where: Base-Base interactions energy: -159.705 where: short stacking energy: -71.247 Base-Backbone interact. energy: -0.454 local terms energy: -86.767146 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -18.262 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: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -210.409827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.409827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.409827 (E_RNA) where: Base-Base interactions energy: -138.385 where: short stacking energy: -60.605 Base-Backbone interact. energy: -0.040 local terms energy: -73.091120 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -4.399 tors. eta vs tors. theta energy: -15.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -209.327909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.327909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.327909 (E_RNA) where: Base-Base interactions energy: -136.992 where: short stacking energy: -59.118 Base-Backbone interact. energy: -0.034 local terms energy: -72.302382 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -13.065 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: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -98.745688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.745688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.745688 (E_RNA) where: Base-Base interactions energy: -47.073 where: short stacking energy: -37.373 Base-Backbone interact. energy: -0.245 local terms energy: -52.927913 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -8.922 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -1.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -315.353458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.353458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.353458 (E_RNA) where: Base-Base interactions energy: -216.066 where: short stacking energy: -84.071 Base-Backbone interact. energy: -1.560 local terms energy: -97.726748 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -25.112 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: 232 Temperature: 0.950000 Total energy: -282.233107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.233107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.233107 (E_RNA) where: Base-Base interactions energy: -181.452 where: short stacking energy: -92.402 Base-Backbone interact. energy: -0.076 local terms energy: -100.705165 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -21.547 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: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -304.285229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.285229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.285229 (E_RNA) where: Base-Base interactions energy: -200.210 where: short stacking energy: -82.060 Base-Backbone interact. energy: -0.608 local terms energy: -103.466922 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -24.921 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: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -255.358624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.358624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.358624 (E_RNA) where: Base-Base interactions energy: -163.650 where: short stacking energy: -75.221 Base-Backbone interact. energy: -1.514 local terms energy: -90.194274 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -14.224 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: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -249.675613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.675613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.675613 (E_RNA) where: Base-Base interactions energy: -166.013 where: short stacking energy: -76.698 Base-Backbone interact. energy: -0.154 local terms energy: -83.508433 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -19.088 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: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -244.609988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.609988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.609988 (E_RNA) where: Base-Base interactions energy: -164.678 where: short stacking energy: -74.378 Base-Backbone interact. energy: -0.164 local terms energy: -83.279137 where: bonds (distance) C4'-P energy: -10.985 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -18.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.511 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -225.292866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.292866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.292866 (E_RNA) where: Base-Base interactions energy: -148.338 where: short stacking energy: -67.173 Base-Backbone interact. energy: -0.299 local terms energy: -76.655705 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -13.918 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -16.937 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: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -220.272340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.272340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.272340 (E_RNA) where: Base-Base interactions energy: -150.484 where: short stacking energy: -72.592 Base-Backbone interact. energy: 1.762 local terms energy: -71.983490 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -7.063 tors. eta vs tors. theta energy: -13.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -233.506764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.506764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.506764 (E_RNA) where: Base-Base interactions energy: -151.294 where: short stacking energy: -67.048 Base-Backbone interact. energy: 0.539 local terms energy: -85.658179 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -15.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.906 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -87.647151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.647151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.647151 (E_RNA) where: Base-Base interactions energy: -33.546 where: short stacking energy: -24.877 Base-Backbone interact. energy: -1.276 local terms energy: -53.798012 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -12.742 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: 0.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -327.165137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.165137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.165137 (E_RNA) where: Base-Base interactions energy: -234.797 where: short stacking energy: -91.820 Base-Backbone interact. energy: -0.944 local terms energy: -91.424210 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -24.130 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: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -303.216367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.216367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.216367 (E_RNA) where: Base-Base interactions energy: -202.875 where: short stacking energy: -88.893 Base-Backbone interact. energy: -0.996 local terms energy: -99.655410 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -22.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -280.066301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.066301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.066301 (E_RNA) where: Base-Base interactions energy: -190.502 where: short stacking energy: -90.132 Base-Backbone interact. energy: -0.000 local terms energy: -90.969189 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -273.685980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.685980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.685980 (E_RNA) where: Base-Base interactions energy: -187.902 where: short stacking energy: -73.576 Base-Backbone interact. energy: 0.726 local terms energy: -86.514800 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -17.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -253.550942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.550942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.550942 (E_RNA) where: Base-Base interactions energy: -165.196 where: short stacking energy: -71.596 Base-Backbone interact. energy: -0.062 local terms energy: -88.293496 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -11.741 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: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -252.994823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.994823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.994823 (E_RNA) where: Base-Base interactions energy: -161.290 where: short stacking energy: -72.944 Base-Backbone interact. energy: -0.869 local terms energy: -90.836412 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -20.086 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: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -226.752740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.752740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.752740 (E_RNA) where: Base-Base interactions energy: -144.855 where: short stacking energy: -62.821 Base-Backbone interact. energy: -0.076 local terms energy: -82.081160 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -13.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -230.403423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.403423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.403423 (E_RNA) where: Base-Base interactions energy: -157.253 where: short stacking energy: -62.106 Base-Backbone interact. energy: 2.770 local terms energy: -78.637714 where: bonds (distance) C4'-P energy: -12.907 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -12.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.717 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -219.399561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.399561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.399561 (E_RNA) where: Base-Base interactions energy: -147.880 where: short stacking energy: -62.766 Base-Backbone interact. energy: 1.641 local terms energy: -74.460710 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -13.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -105.609345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.609345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.609345 (E_RNA) where: Base-Base interactions energy: -39.677 where: short stacking energy: -33.814 Base-Backbone interact. energy: -0.821 local terms energy: -65.110590 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: 2.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -313.367277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.367277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.367277 (E_RNA) where: Base-Base interactions energy: -214.151 where: short stacking energy: -90.580 Base-Backbone interact. energy: -0.691 local terms energy: -98.524491 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -25.862 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: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -335.760948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.760948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.760948 (E_RNA) where: Base-Base interactions energy: -233.291 where: short stacking energy: -92.939 Base-Backbone interact. energy: -0.701 local terms energy: -101.768942 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -24.893 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: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -304.139449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.139449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.139449 (E_RNA) where: Base-Base interactions energy: -216.393 where: short stacking energy: -84.465 Base-Backbone interact. energy: 0.033 local terms energy: -88.249158 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -19.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -264.831620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.831620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.831620 (E_RNA) where: Base-Base interactions energy: -173.979 where: short stacking energy: -81.843 Base-Backbone interact. energy: -0.165 local terms energy: -90.687804 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -18.675 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: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -258.226432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.226432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.226432 (E_RNA) where: Base-Base interactions energy: -163.693 where: short stacking energy: -72.964 Base-Backbone interact. energy: -0.002 local terms energy: -94.530964 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -23.134 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: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -250.328082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.328082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.328082 (E_RNA) where: Base-Base interactions energy: -163.586 where: short stacking energy: -72.581 Base-Backbone interact. energy: -0.750 local terms energy: -86.762243 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -13.971 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: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -241.256258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.256258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.256258 (E_RNA) where: Base-Base interactions energy: -162.782 where: short stacking energy: -76.902 Base-Backbone interact. energy: -0.313 local terms energy: -78.403496 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -11.647 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -23.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -229.642541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.642541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.642541 (E_RNA) where: Base-Base interactions energy: -149.316 where: short stacking energy: -67.358 Base-Backbone interact. energy: -0.389 local terms energy: -79.938017 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -15.622 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: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -218.853220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.853220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.853220 (E_RNA) where: Base-Base interactions energy: -140.576 where: short stacking energy: -52.449 Base-Backbone interact. energy: -0.294 local terms energy: -78.432159 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -13.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -90.438666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.438666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.438666 (E_RNA) where: Base-Base interactions energy: -29.315 where: short stacking energy: -28.453 Base-Backbone interact. energy: -0.110 local terms energy: -61.256795 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -308.321933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.321933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.321933 (E_RNA) where: Base-Base interactions energy: -210.589 where: short stacking energy: -95.864 Base-Backbone interact. energy: -0.647 local terms energy: -97.085685 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -26.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -335.296387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.296387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.296387 (E_RNA) where: Base-Base interactions energy: -227.788 where: short stacking energy: -88.956 Base-Backbone interact. energy: -0.801 local terms energy: -106.707841 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -28.235 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: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -303.836225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.836225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.836225 (E_RNA) where: Base-Base interactions energy: -215.090 where: short stacking energy: -80.118 Base-Backbone interact. energy: -0.805 local terms energy: -88.219837 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -18.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -272.859783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.859783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.859783 (E_RNA) where: Base-Base interactions energy: -177.018 where: short stacking energy: -89.050 Base-Backbone interact. energy: -0.004 local terms energy: -95.838035 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -23.805 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: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -243.307244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.307244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.307244 (E_RNA) where: Base-Base interactions energy: -163.276 where: short stacking energy: -65.837 Base-Backbone interact. energy: -0.165 local terms energy: -79.866070 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -15.346 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: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -249.463735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.463735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.463735 (E_RNA) where: Base-Base interactions energy: -174.728 where: short stacking energy: -67.473 Base-Backbone interact. energy: -1.252 local terms energy: -73.483816 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -12.225 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: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -232.172481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.172481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.172481 (E_RNA) where: Base-Base interactions energy: -157.824 where: short stacking energy: -63.332 Base-Backbone interact. energy: -0.071 local terms energy: -75.645426 where: bonds (distance) C4'-P energy: -11.173 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -13.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -215.421758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.421758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.421758 (E_RNA) where: Base-Base interactions energy: -143.399 where: short stacking energy: -66.990 Base-Backbone interact. energy: -0.326 local terms energy: -74.553872 where: bonds (distance) C4'-P energy: -8.832 bonds (distance) P-C4' energy: -11.852 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -17.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.857 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -217.350864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.350864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.350864 (E_RNA) where: Base-Base interactions energy: -142.244 where: short stacking energy: -69.022 Base-Backbone interact. energy: -0.488 local terms energy: -74.619101 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -6.986 tors. eta vs tors. theta energy: -19.331 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: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -87.293865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.293865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.293865 (E_RNA) where: Base-Base interactions energy: -46.596 where: short stacking energy: -27.817 Base-Backbone interact. energy: 1.459 local terms energy: -44.763434 where: bonds (distance) C4'-P energy: -8.810 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -7.480 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: 2.607 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -336.798124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.798124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.798124 (E_RNA) where: Base-Base interactions energy: -243.935 where: short stacking energy: -94.109 Base-Backbone interact. energy: -0.837 local terms energy: -92.026295 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -25.876 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: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -303.582957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.582957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.582957 (E_RNA) where: Base-Base interactions energy: -207.271 where: short stacking energy: -84.677 Base-Backbone interact. energy: -0.175 local terms energy: -96.741368 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -20.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -304.986168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.986168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.986168 (E_RNA) where: Base-Base interactions energy: -211.016 where: short stacking energy: -78.895 Base-Backbone interact. energy: -0.221 local terms energy: -93.748655 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -18.284 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: 236 Temperature: 1.050000 Total energy: -265.739686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.739686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.739686 (E_RNA) where: Base-Base interactions energy: -181.284 where: short stacking energy: -80.751 Base-Backbone interact. energy: -0.227 local terms energy: -84.641497 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -18.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -256.446061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.446061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.446061 (E_RNA) where: Base-Base interactions energy: -172.181 where: short stacking energy: -81.932 Base-Backbone interact. energy: -0.340 local terms energy: -83.924556 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -17.575 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: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -249.866639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.866639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.866639 (E_RNA) where: Base-Base interactions energy: -161.042 where: short stacking energy: -68.562 Base-Backbone interact. energy: -0.098 local terms energy: -89.599948 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -16.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -235.901285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.901285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.901285 (E_RNA) where: Base-Base interactions energy: -161.846 where: short stacking energy: -73.630 Base-Backbone interact. energy: -0.287 local terms energy: -73.917715 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -3.739 tors. eta vs tors. theta energy: -15.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -235.089616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.089616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.089616 (E_RNA) where: Base-Base interactions energy: -157.361 where: short stacking energy: -67.241 Base-Backbone interact. energy: -0.193 local terms energy: -77.535967 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -10.518 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -18.109 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: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -222.692771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.692771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.692771 (E_RNA) where: Base-Base interactions energy: -146.480 where: short stacking energy: -69.569 Base-Backbone interact. energy: -0.009 local terms energy: -76.208810 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -13.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -101.359359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.359359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.359359 (E_RNA) where: Base-Base interactions energy: -38.364 where: short stacking energy: -31.148 Base-Backbone interact. energy: -0.348 local terms energy: -62.646657 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -12.209 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -1.760 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: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -334.508773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.508773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.508773 (E_RNA) where: Base-Base interactions energy: -233.297 where: short stacking energy: -88.779 Base-Backbone interact. energy: -0.747 local terms energy: -100.464787 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -25.465 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: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -312.471116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.471116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.471116 (E_RNA) where: Base-Base interactions energy: -217.475 where: short stacking energy: -89.556 Base-Backbone interact. energy: -0.641 local terms energy: -94.355263 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -20.995 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: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -296.253142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.253142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.253142 (E_RNA) where: Base-Base interactions energy: -205.496 where: short stacking energy: -81.429 Base-Backbone interact. energy: -0.046 local terms energy: -91.132385 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -19.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -252.272964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.272964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.272964 (E_RNA) where: Base-Base interactions energy: -157.325 where: short stacking energy: -66.734 Base-Backbone interact. energy: -0.178 local terms energy: -94.769755 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -13.346 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: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -242.707536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.707536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.707536 (E_RNA) where: Base-Base interactions energy: -161.155 where: short stacking energy: -73.206 Base-Backbone interact. energy: -0.431 local terms energy: -81.121431 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -20.328 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: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -237.464924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.464924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.464924 (E_RNA) where: Base-Base interactions energy: -160.366 where: short stacking energy: -67.723 Base-Backbone interact. energy: -0.137 local terms energy: -76.961540 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -15.418 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: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -237.304485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.304485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.304485 (E_RNA) where: Base-Base interactions energy: -157.884 where: short stacking energy: -72.705 Base-Backbone interact. energy: 0.507 local terms energy: -79.928210 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -19.776 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: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -247.607624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.607624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.607624 (E_RNA) where: Base-Base interactions energy: -165.498 where: short stacking energy: -84.910 Base-Backbone interact. energy: -0.001 local terms energy: -84.609577 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -23.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.501 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -214.898392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.898392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.898392 (E_RNA) where: Base-Base interactions energy: -141.939 where: short stacking energy: -56.222 Base-Backbone interact. energy: -1.203 local terms energy: -72.230242 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -12.152 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -15.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -83.222162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.222162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.222162 (E_RNA) where: Base-Base interactions energy: -32.161 where: short stacking energy: -29.078 Base-Backbone interact. energy: -0.441 local terms energy: -50.619792 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -10.622 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: 3.424 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: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -329.592218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.592218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.592218 (E_RNA) where: Base-Base interactions energy: -226.374 where: short stacking energy: -94.374 Base-Backbone interact. energy: 0.356 local terms energy: -103.573810 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -25.308 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: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -300.252535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.252535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.252535 (E_RNA) where: Base-Base interactions energy: -209.223 where: short stacking energy: -82.292 Base-Backbone interact. energy: -0.096 local terms energy: -90.933403 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -21.233 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: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -294.773790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.773790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.773790 (E_RNA) where: Base-Base interactions energy: -203.540 where: short stacking energy: -84.732 Base-Backbone interact. energy: 0.720 local terms energy: -91.953664 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -20.017 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: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -256.998154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.998154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.998154 (E_RNA) where: Base-Base interactions energy: -161.675 where: short stacking energy: -76.052 Base-Backbone interact. energy: -0.060 local terms energy: -95.263521 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -20.525 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: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -250.107319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.107319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.107319 (E_RNA) where: Base-Base interactions energy: -163.076 where: short stacking energy: -78.730 Base-Backbone interact. energy: -0.520 local terms energy: -86.511578 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -20.021 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: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -241.312166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.312166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.312166 (E_RNA) where: Base-Base interactions energy: -163.821 where: short stacking energy: -69.261 Base-Backbone interact. energy: -0.001 local terms energy: -79.097209 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -14.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.608 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -236.098092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.098092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.098092 (E_RNA) where: Base-Base interactions energy: -157.419 where: short stacking energy: -71.470 Base-Backbone interact. energy: -0.187 local terms energy: -78.492048 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -13.299 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: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -239.831376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.831376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.831376 (E_RNA) where: Base-Base interactions energy: -160.682 where: short stacking energy: -77.211 Base-Backbone interact. energy: -0.156 local terms energy: -78.993102 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -17.194 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: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -223.170510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.170510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.170510 (E_RNA) where: Base-Base interactions energy: -150.403 where: short stacking energy: -60.109 Base-Backbone interact. energy: -0.928 local terms energy: -72.180671 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -9.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -89.826364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.826364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.826364 (E_RNA) where: Base-Base interactions energy: -30.161 where: short stacking energy: -29.282 Base-Backbone interact. energy: -0.915 local terms energy: -58.750626 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -4.766 tors. eta vs tors. theta energy: -0.494 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: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -325.021983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.021983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.021983 (E_RNA) where: Base-Base interactions energy: -226.779 where: short stacking energy: -89.501 Base-Backbone interact. energy: -0.519 local terms energy: -97.724174 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -23.913 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: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -296.746120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.746120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.746120 (E_RNA) where: Base-Base interactions energy: -203.983 where: short stacking energy: -82.090 Base-Backbone interact. energy: -0.230 local terms energy: -92.532617 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -18.640 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: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -290.243007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.243007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.243007 (E_RNA) where: Base-Base interactions energy: -202.434 where: short stacking energy: -79.128 Base-Backbone interact. energy: -0.586 local terms energy: -87.222317 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -20.412 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: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -255.117537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.117537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.117537 (E_RNA) where: Base-Base interactions energy: -166.159 where: short stacking energy: -68.720 Base-Backbone interact. energy: -0.791 local terms energy: -88.167226 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -14.819 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: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -249.268963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.268963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.268963 (E_RNA) where: Base-Base interactions energy: -165.842 where: short stacking energy: -69.644 Base-Backbone interact. energy: -0.212 local terms energy: -83.689094 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -15.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -249.465606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.465606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.465606 (E_RNA) where: Base-Base interactions energy: -158.705 where: short stacking energy: -71.120 Base-Backbone interact. energy: -0.948 local terms energy: -89.812210 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -20.759 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: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -239.361818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.361818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.361818 (E_RNA) where: Base-Base interactions energy: -149.366 where: short stacking energy: -65.851 Base-Backbone interact. energy: -0.158 local terms energy: -89.838132 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -17.673 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: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -222.778458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.778458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.778458 (E_RNA) where: Base-Base interactions energy: -146.110 where: short stacking energy: -53.195 Base-Backbone interact. energy: -1.395 local terms energy: -75.624451 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -9.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -224.743568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.743568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.743568 (E_RNA) where: Base-Base interactions energy: -145.849 where: short stacking energy: -58.562 Base-Backbone interact. energy: -0.292 local terms energy: -79.255912 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -13.868 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: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -94.250537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.250537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.250537 (E_RNA) where: Base-Base interactions energy: -41.279 where: short stacking energy: -31.891 Base-Backbone interact. energy: -0.209 local terms energy: -53.770083 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -12.294 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: 3.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -337.044768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.044768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.044768 (E_RNA) where: Base-Base interactions energy: -237.443 where: short stacking energy: -89.786 Base-Backbone interact. energy: -1.084 local terms energy: -98.517857 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -24.450 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: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -304.474865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.474865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.474865 (E_RNA) where: Base-Base interactions energy: -204.301 where: short stacking energy: -91.325 Base-Backbone interact. energy: -0.108 local terms energy: -100.065043 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -24.058 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: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -306.047813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.047813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.047813 (E_RNA) where: Base-Base interactions energy: -206.949 where: short stacking energy: -84.638 Base-Backbone interact. energy: -1.052 local terms energy: -98.046425 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -20.788 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: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -261.715875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.715875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.715875 (E_RNA) where: Base-Base interactions energy: -182.779 where: short stacking energy: -77.988 Base-Backbone interact. energy: -0.312 local terms energy: -82.885877 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -14.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.262 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -247.951257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.951257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.951257 (E_RNA) where: Base-Base interactions energy: -161.991 where: short stacking energy: -74.569 Base-Backbone interact. energy: -0.237 local terms energy: -86.058544 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -18.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -265.033939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.033939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.033939 (E_RNA) where: Base-Base interactions energy: -184.044 where: short stacking energy: -84.753 Base-Backbone interact. energy: -0.000 local terms energy: -80.989743 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -19.546 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: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -225.435854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.435854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.435854 (E_RNA) where: Base-Base interactions energy: -149.630 where: short stacking energy: -64.266 Base-Backbone interact. energy: 0.659 local terms energy: -79.775590 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -13.523 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -19.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.312 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -215.214605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.214605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.214605 (E_RNA) where: Base-Base interactions energy: -144.315 where: short stacking energy: -61.810 Base-Backbone interact. energy: -0.108 local terms energy: -70.790804 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -15.681 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: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -217.375645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.375645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.375645 (E_RNA) where: Base-Base interactions energy: -142.810 where: short stacking energy: -52.712 Base-Backbone interact. energy: -0.878 local terms energy: -74.335724 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -9.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -95.238496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.238496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.238496 (E_RNA) where: Base-Base interactions energy: -47.149 where: short stacking energy: -32.599 Base-Backbone interact. energy: -0.237 local terms energy: -47.852996 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -10.945 flat angles C4'-P-C4' energy: -10.068 flat angles P-C4'-P energy: -4.592 tors. eta vs tors. theta energy: -5.371 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: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -332.991134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.991134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.991134 (E_RNA) where: Base-Base interactions energy: -235.874 where: short stacking energy: -93.124 Base-Backbone interact. energy: -0.647 local terms energy: -96.469783 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -26.397 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: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -301.209199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.209199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.209199 (E_RNA) where: Base-Base interactions energy: -204.198 where: short stacking energy: -80.739 Base-Backbone interact. energy: -0.128 local terms energy: -97.495431 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -22.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -287.784262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.784262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.784262 (E_RNA) where: Base-Base interactions energy: -202.321 where: short stacking energy: -90.842 Base-Backbone interact. energy: 0.559 local terms energy: -86.021976 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -23.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -280.412113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.412113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.412113 (E_RNA) where: Base-Base interactions energy: -189.304 where: short stacking energy: -84.788 Base-Backbone interact. energy: -0.058 local terms energy: -92.093307 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -24.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -255.714961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.714961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.714961 (E_RNA) where: Base-Base interactions energy: -168.325 where: short stacking energy: -75.928 Base-Backbone interact. energy: 0.578 local terms energy: -88.339928 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -17.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -250.631035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.631035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.631035 (E_RNA) where: Base-Base interactions energy: -168.924 where: short stacking energy: -74.187 Base-Backbone interact. energy: -0.187 local terms energy: -81.958201 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -19.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -238.635320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.635320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.635320 (E_RNA) where: Base-Base interactions energy: -153.281 where: short stacking energy: -65.248 Base-Backbone interact. energy: -0.040 local terms energy: -85.314502 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -14.522 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: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -246.692892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.692892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.692892 (E_RNA) where: Base-Base interactions energy: -160.789 where: short stacking energy: -64.111 Base-Backbone interact. energy: -0.090 local terms energy: -85.814719 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -14.553 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: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -219.477036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.477036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.477036 (E_RNA) where: Base-Base interactions energy: -142.015 where: short stacking energy: -57.129 Base-Backbone interact. energy: -0.332 local terms energy: -77.130158 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -13.850 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: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -93.119299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.119299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.119299 (E_RNA) where: Base-Base interactions energy: -26.597 where: short stacking energy: -23.936 Base-Backbone interact. energy: -1.122 local terms energy: -65.400506 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -0.489 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: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -306.876967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.876967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.876967 (E_RNA) where: Base-Base interactions energy: -214.867 where: short stacking energy: -88.905 Base-Backbone interact. energy: -0.393 local terms energy: -91.617091 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -20.868 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: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -336.483050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.483050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.483050 (E_RNA) where: Base-Base interactions energy: -228.459 where: short stacking energy: -90.692 Base-Backbone interact. energy: -1.232 local terms energy: -107.113935 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -26.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -280.986800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.986800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.986800 (E_RNA) where: Base-Base interactions energy: -185.873 where: short stacking energy: -73.949 Base-Backbone interact. energy: -0.038 local terms energy: -95.256158 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -19.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -254.957588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.957588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.957588 (E_RNA) where: Base-Base interactions energy: -164.103 where: short stacking energy: -80.292 Base-Backbone interact. energy: -0.090 local terms energy: -94.997946 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.233 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -262.481856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.481856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.481856 (E_RNA) where: Base-Base interactions energy: -183.315 where: short stacking energy: -79.192 Base-Backbone interact. energy: -0.959 local terms energy: -80.464584 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -18.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.257 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -262.384610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.384610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.384610 (E_RNA) where: Base-Base interactions energy: -178.311 where: short stacking energy: -74.012 Base-Backbone interact. energy: -0.990 local terms energy: -83.084227 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -19.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -237.486539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.486539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.486539 (E_RNA) where: Base-Base interactions energy: -152.162 where: short stacking energy: -67.846 Base-Backbone interact. energy: -0.112 local terms energy: -85.212402 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -18.975 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: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -237.982741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.982741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.982741 (E_RNA) where: Base-Base interactions energy: -162.393 where: short stacking energy: -74.538 Base-Backbone interact. energy: -0.033 local terms energy: -76.180510 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -5.714 tors. eta vs tors. theta energy: -14.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -185.270433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.270433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.270433 (E_RNA) where: Base-Base interactions energy: -116.415 where: short stacking energy: -47.245 Base-Backbone interact. energy: 1.196 local terms energy: -70.051179 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -6.025 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: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -107.464956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.464956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.464956 (E_RNA) where: Base-Base interactions energy: -50.019 where: short stacking energy: -23.667 Base-Backbone interact. energy: -0.073 local terms energy: -58.210676 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -10.129 flat angles P-C4'-P energy: -7.639 tors. eta vs tors. theta energy: -1.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -310.876552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.876552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.876552 (E_RNA) where: Base-Base interactions energy: -205.267 where: short stacking energy: -93.797 Base-Backbone interact. energy: -0.029 local terms energy: -105.638847 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -24.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -329.806975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.806975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.806975 (E_RNA) where: Base-Base interactions energy: -226.903 where: short stacking energy: -91.205 Base-Backbone interact. energy: -0.749 local terms energy: -102.154818 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -25.549 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: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -304.660062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.660062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.660062 (E_RNA) where: Base-Base interactions energy: -209.306 where: short stacking energy: -89.352 Base-Backbone interact. energy: -0.961 local terms energy: -94.393033 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -25.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -263.181940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.181940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.181940 (E_RNA) where: Base-Base interactions energy: -174.889 where: short stacking energy: -83.577 Base-Backbone interact. energy: -1.171 local terms energy: -87.121717 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -18.980 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: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -251.198631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.198631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.198631 (E_RNA) where: Base-Base interactions energy: -173.198 where: short stacking energy: -75.610 Base-Backbone interact. energy: -1.110 local terms energy: -76.890828 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -11.964 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -19.241 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: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -242.588850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.588850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.588850 (E_RNA) where: Base-Base interactions energy: -160.124 where: short stacking energy: -64.906 Base-Backbone interact. energy: -0.210 local terms energy: -82.253996 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -18.484 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: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -256.844402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.844402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.844402 (E_RNA) where: Base-Base interactions energy: -170.975 where: short stacking energy: -73.953 Base-Backbone interact. energy: -0.072 local terms energy: -87.936463 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -16.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.140 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -230.444608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.444608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.444608 (E_RNA) where: Base-Base interactions energy: -153.217 where: short stacking energy: -60.714 Base-Backbone interact. energy: -0.321 local terms energy: -76.905788 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -13.840 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: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -239.727279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.727279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.727279 (E_RNA) where: Base-Base interactions energy: -158.463 where: short stacking energy: -69.315 Base-Backbone interact. energy: -0.252 local terms energy: -81.012852 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -85.441040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.441040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.441040 (E_RNA) where: Base-Base interactions energy: -27.445 where: short stacking energy: -21.642 Base-Backbone interact. energy: -0.546 local terms energy: -57.475538 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -11.259 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: 1.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -324.697577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.697577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.697577 (E_RNA) where: Base-Base interactions energy: -231.273 where: short stacking energy: -95.552 Base-Backbone interact. energy: -0.766 local terms energy: -92.658662 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -25.486 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: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -303.750615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.750615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.750615 (E_RNA) where: Base-Base interactions energy: -201.276 where: short stacking energy: -93.896 Base-Backbone interact. energy: 0.125 local terms energy: -102.599607 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -23.731 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: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -278.087162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.087162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.087162 (E_RNA) where: Base-Base interactions energy: -184.558 where: short stacking energy: -74.186 Base-Backbone interact. energy: -0.298 local terms energy: -93.230854 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -19.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -297.584935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.584935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.584935 (E_RNA) where: Base-Base interactions energy: -202.796 where: short stacking energy: -81.233 Base-Backbone interact. energy: -1.032 local terms energy: -93.757450 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -21.239 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: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -242.149719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.149719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.149719 (E_RNA) where: Base-Base interactions energy: -162.261 where: short stacking energy: -81.514 Base-Backbone interact. energy: -0.411 local terms energy: -82.009815 where: bonds (distance) C4'-P energy: -12.055 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -12.847 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -20.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.532 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -241.421797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.421797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.421797 (E_RNA) where: Base-Base interactions energy: -157.107 where: short stacking energy: -71.412 Base-Backbone interact. energy: 0.068 local terms energy: -84.382775 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -19.416 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: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -241.746063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.746063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.746063 (E_RNA) where: Base-Base interactions energy: -149.822 where: short stacking energy: -68.964 Base-Backbone interact. energy: -0.202 local terms energy: -91.721774 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -14.293 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: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -228.440379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.440379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.440379 (E_RNA) where: Base-Base interactions energy: -151.085 where: short stacking energy: -61.056 Base-Backbone interact. energy: -0.106 local terms energy: -77.963947 where: bonds (distance) C4'-P energy: -11.195 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -15.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -219.132045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.132045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.132045 (E_RNA) where: Base-Base interactions energy: -142.602 where: short stacking energy: -60.496 Base-Backbone interact. energy: -0.696 local terms energy: -79.021647 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -14.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.188 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -94.136529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.136529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.136529 (E_RNA) where: Base-Base interactions energy: -36.472 where: short stacking energy: -29.222 Base-Backbone interact. energy: -1.435 local terms energy: -56.847884 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -12.031 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -1.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -333.515443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.515443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.515443 (E_RNA) where: Base-Base interactions energy: -234.339 where: short stacking energy: -93.629 Base-Backbone interact. energy: -0.649 local terms energy: -98.527110 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -26.775 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: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -298.709521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.709521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.709521 (E_RNA) where: Base-Base interactions energy: -204.945 where: short stacking energy: -86.970 Base-Backbone interact. energy: -1.149 local terms energy: -92.616234 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -24.594 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: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -277.960628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.960628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.960628 (E_RNA) where: Base-Base interactions energy: -186.045 where: short stacking energy: -70.057 Base-Backbone interact. energy: -0.667 local terms energy: -91.248616 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -16.246 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: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -254.077766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.077766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.077766 (E_RNA) where: Base-Base interactions energy: -172.043 where: short stacking energy: -69.140 Base-Backbone interact. energy: -1.332 local terms energy: -81.696458 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -15.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -272.136543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.136543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.136543 (E_RNA) where: Base-Base interactions energy: -181.095 where: short stacking energy: -76.626 Base-Backbone interact. energy: -0.161 local terms energy: -90.880521 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -18.876 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: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -234.413798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.413798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.413798 (E_RNA) where: Base-Base interactions energy: -160.710 where: short stacking energy: -73.908 Base-Backbone interact. energy: -0.121 local terms energy: -73.582642 where: bonds (distance) C4'-P energy: -12.866 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -18.337 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: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -238.712757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.712757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.712757 (E_RNA) where: Base-Base interactions energy: -164.261 where: short stacking energy: -71.380 Base-Backbone interact. energy: -0.330 local terms energy: -74.121819 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -15.076 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: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -233.897672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.897672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.897672 (E_RNA) where: Base-Base interactions energy: -161.946 where: short stacking energy: -66.233 Base-Backbone interact. energy: -0.234 local terms energy: -73.818568 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -13.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.102 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -222.271047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.271047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.271047 (E_RNA) where: Base-Base interactions energy: -152.138 where: short stacking energy: -64.565 Base-Backbone interact. energy: -0.130 local terms energy: -70.494094 where: bonds (distance) C4'-P energy: -11.349 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -12.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -102.754355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.754355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.754355 (E_RNA) where: Base-Base interactions energy: -40.516 where: short stacking energy: -24.321 Base-Backbone interact. energy: -1.959 local terms energy: -60.279690 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -7.489 tors. eta vs tors. theta energy: 1.288 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: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -294.430819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.430819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.430819 (E_RNA) where: Base-Base interactions energy: -200.894 where: short stacking energy: -87.232 Base-Backbone interact. energy: -0.024 local terms energy: -93.513091 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -26.428 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: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -333.873802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.873802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.873802 (E_RNA) where: Base-Base interactions energy: -228.978 where: short stacking energy: -96.330 Base-Backbone interact. energy: -0.218 local terms energy: -104.677776 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -28.867 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: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -282.872786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.872786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.872786 (E_RNA) where: Base-Base interactions energy: -190.140 where: short stacking energy: -85.643 Base-Backbone interact. energy: -0.365 local terms energy: -92.368318 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -24.545 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: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -262.144163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.144163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.144163 (E_RNA) where: Base-Base interactions energy: -170.708 where: short stacking energy: -80.380 Base-Backbone interact. energy: -0.018 local terms energy: -91.418541 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -20.214 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: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -267.061795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.061795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.061795 (E_RNA) where: Base-Base interactions energy: -190.847 where: short stacking energy: -82.053 Base-Backbone interact. energy: -0.924 local terms energy: -75.290990 where: bonds (distance) C4'-P energy: -9.942 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -19.916 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: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -249.014018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.014018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.014018 (E_RNA) where: Base-Base interactions energy: -161.515 where: short stacking energy: -70.964 Base-Backbone interact. energy: -1.283 local terms energy: -86.215803 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -17.403 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: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -229.820962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.820962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.820962 (E_RNA) where: Base-Base interactions energy: -148.216 where: short stacking energy: -69.849 Base-Backbone interact. energy: -0.145 local terms energy: -81.460086 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -12.127 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: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -232.012787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.012787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.012787 (E_RNA) where: Base-Base interactions energy: -151.141 where: short stacking energy: -74.811 Base-Backbone interact. energy: -0.019 local terms energy: -80.852186 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -5.661 tors. eta vs tors. theta energy: -14.471 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: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -216.683381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.683381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.683381 (E_RNA) where: Base-Base interactions energy: -143.293 where: short stacking energy: -55.892 Base-Backbone interact. energy: -0.100 local terms energy: -74.695167 where: bonds (distance) C4'-P energy: -8.527 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -11.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -86.073398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.073398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.073398 (E_RNA) where: Base-Base interactions energy: -30.707 where: short stacking energy: -23.851 Base-Backbone interact. energy: -0.156 local terms energy: -57.110746 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -7.381 tors. eta vs tors. theta energy: 3.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.900 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -296.413003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.413003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.413003 (E_RNA) where: Base-Base interactions energy: -205.930 where: short stacking energy: -75.404 Base-Backbone interact. energy: 0.032 local terms energy: -90.515574 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -16.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -323.764940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.764940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.764940 (E_RNA) where: Base-Base interactions energy: -231.018 where: short stacking energy: -95.533 Base-Backbone interact. energy: 1.613 local terms energy: -94.359693 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -25.790 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: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -274.274246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.274246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.274246 (E_RNA) where: Base-Base interactions energy: -182.014 where: short stacking energy: -88.152 Base-Backbone interact. energy: -0.096 local terms energy: -93.925197 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -20.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -260.942472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.942472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.942472 (E_RNA) where: Base-Base interactions energy: -172.922 where: short stacking energy: -77.470 Base-Backbone interact. energy: -0.856 local terms energy: -87.164238 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -18.736 Dist. restrs. and SS energy: 0.000 (S_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: 247 Temperature: 1.100000 Total energy: -253.029858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.029858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.029858 (E_RNA) where: Base-Base interactions energy: -178.714 where: short stacking energy: -82.114 Base-Backbone interact. energy: -0.066 local terms energy: -74.864246 where: bonds (distance) C4'-P energy: -8.297 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -20.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -250.020671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.020671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.020671 (E_RNA) where: Base-Base interactions energy: -165.741 where: short stacking energy: -80.373 Base-Backbone interact. energy: -0.236 local terms energy: -84.100611 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -20.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -238.643725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.643725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.643725 (E_RNA) where: Base-Base interactions energy: -153.821 where: short stacking energy: -67.264 Base-Backbone interact. energy: -0.009 local terms energy: -84.826683 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -15.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -235.619506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.619506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.619506 (E_RNA) where: Base-Base interactions energy: -156.359 where: short stacking energy: -72.959 Base-Backbone interact. energy: -0.005 local terms energy: -80.474258 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -18.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -218.262428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.262428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.262428 (E_RNA) where: Base-Base interactions energy: -146.111 where: short stacking energy: -62.036 Base-Backbone interact. energy: -0.090 local terms energy: -73.190738 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -13.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -99.875973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.875973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.875973 (E_RNA) where: Base-Base interactions energy: -37.690 where: short stacking energy: -32.208 Base-Backbone interact. energy: -0.532 local terms energy: -61.653916 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -12.922 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -8.777 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: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -336.546022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.546022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.546022 (E_RNA) where: Base-Base interactions energy: -232.575 where: short stacking energy: -94.102 Base-Backbone interact. energy: -0.630 local terms energy: -103.341159 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -28.589 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: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -301.975903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.975903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.975903 (E_RNA) where: Base-Base interactions energy: -208.392 where: short stacking energy: -87.896 Base-Backbone interact. energy: -0.032 local terms energy: -93.551250 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -22.991 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: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -272.935598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.935598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.935598 (E_RNA) where: Base-Base interactions energy: -192.925 where: short stacking energy: -75.385 Base-Backbone interact. energy: -0.027 local terms energy: -80.197242 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -21.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -264.164024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.164024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.164024 (E_RNA) where: Base-Base interactions energy: -175.766 where: short stacking energy: -72.663 Base-Backbone interact. energy: -0.258 local terms energy: -88.894632 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -19.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -254.941999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.941999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.941999 (E_RNA) where: Base-Base interactions energy: -170.338 where: short stacking energy: -76.311 Base-Backbone interact. energy: 0.289 local terms energy: -85.366365 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -21.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -249.315647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.315647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.315647 (E_RNA) where: Base-Base interactions energy: -166.920 where: short stacking energy: -80.117 Base-Backbone interact. energy: -0.107 local terms energy: -82.651064 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -16.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -196.731262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.731262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.731262 (E_RNA) where: Base-Base interactions energy: -125.243 where: short stacking energy: -54.357 Base-Backbone interact. energy: -1.147 local terms energy: -70.590745 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -5.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -228.685818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.685818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.685818 (E_RNA) where: Base-Base interactions energy: -156.424 where: short stacking energy: -71.344 Base-Backbone interact. energy: -0.530 local terms energy: -73.416215 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -7.223 tors. eta vs tors. theta energy: -14.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.684 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -227.351215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.351215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.351215 (E_RNA) where: Base-Base interactions energy: -147.080 where: short stacking energy: -59.470 Base-Backbone interact. energy: -0.164 local terms energy: -80.107584 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -11.930 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: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -86.931716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.931716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.931716 (E_RNA) where: Base-Base interactions energy: -40.409 where: short stacking energy: -28.444 Base-Backbone interact. energy: 1.464 local terms energy: -48.448572 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -11.755 flat angles C4'-P-C4' energy: -13.239 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: 4.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -335.907332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.907332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.907332 (E_RNA) where: Base-Base interactions energy: -231.155 where: short stacking energy: -90.103 Base-Backbone interact. energy: -1.776 local terms energy: -102.976537 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -29.721 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: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -299.866595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.866595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.866595 (E_RNA) where: Base-Base interactions energy: -210.446 where: short stacking energy: -82.153 Base-Backbone interact. energy: -0.698 local terms energy: -88.722576 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -17.356 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: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -283.485265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.485265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.485265 (E_RNA) where: Base-Base interactions energy: -185.049 where: short stacking energy: -82.858 Base-Backbone interact. energy: -0.192 local terms energy: -99.696417 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -22.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -255.566896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.566896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.566896 (E_RNA) where: Base-Base interactions energy: -174.510 where: short stacking energy: -80.615 Base-Backbone interact. energy: -0.209 local terms energy: -81.462462 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -12.767 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -19.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -240.232282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.232282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.232282 (E_RNA) where: Base-Base interactions energy: -153.428 where: short stacking energy: -66.074 Base-Backbone interact. energy: 0.282 local terms energy: -90.793639 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -22.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.708 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -203.879512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.879512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.879512 (E_RNA) where: Base-Base interactions energy: -128.134 where: short stacking energy: -59.768 Base-Backbone interact. energy: -0.175 local terms energy: -75.610302 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -11.432 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -12.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -230.128965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.128965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.128965 (E_RNA) where: Base-Base interactions energy: -149.011 where: short stacking energy: -65.843 Base-Backbone interact. energy: -0.180 local terms energy: -80.938381 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -13.628 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: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -219.440097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.440097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.440097 (E_RNA) where: Base-Base interactions energy: -150.654 where: short stacking energy: -61.432 Base-Backbone interact. energy: -0.072 local terms energy: -70.017372 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -13.138 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: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -228.968341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.968341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.968341 (E_RNA) where: Base-Base interactions energy: -143.366 where: short stacking energy: -62.528 Base-Backbone interact. energy: -0.095 local terms energy: -88.360687 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -18.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.854 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -88.513608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.513608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.513608 (E_RNA) where: Base-Base interactions energy: -38.603 where: short stacking energy: -28.309 Base-Backbone interact. energy: -0.311 local terms energy: -49.599974 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: 1.852 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: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -335.062968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.062968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.062968 (E_RNA) where: Base-Base interactions energy: -226.031 where: short stacking energy: -91.984 Base-Backbone interact. energy: -0.712 local terms energy: -108.319476 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -28.798 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: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -286.367502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.367502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.367502 (E_RNA) where: Base-Base interactions energy: -203.647 where: short stacking energy: -83.169 Base-Backbone interact. energy: -1.567 local terms energy: -81.154314 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -13.222 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -16.524 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: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -290.076730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.076730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.076730 (E_RNA) where: Base-Base interactions energy: -197.504 where: short stacking energy: -70.054 Base-Backbone interact. energy: 0.551 local terms energy: -93.896293 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -21.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -262.170873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.170873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.170873 (E_RNA) where: Base-Base interactions energy: -176.536 where: short stacking energy: -79.068 Base-Backbone interact. energy: 0.324 local terms energy: -85.958816 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -17.171 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: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -246.920997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.920997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.920997 (E_RNA) where: Base-Base interactions energy: -165.864 where: short stacking energy: -73.123 Base-Backbone interact. energy: -0.366 local terms energy: -83.437793 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -17.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.747 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -237.594601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.594601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.594601 (E_RNA) where: Base-Base interactions energy: -157.212 where: short stacking energy: -54.020 Base-Backbone interact. energy: -0.225 local terms energy: -80.157932 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -13.381 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -11.239 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: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -233.741485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.741485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.741485 (E_RNA) where: Base-Base interactions energy: -153.174 where: short stacking energy: -63.794 Base-Backbone interact. energy: -0.028 local terms energy: -81.309394 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -13.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -222.159533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.159533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.159533 (E_RNA) where: Base-Base interactions energy: -150.530 where: short stacking energy: -59.698 Base-Backbone interact. energy: -0.122 local terms energy: -74.162004 where: bonds (distance) C4'-P energy: -7.216 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -12.678 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: 2.654 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -220.757870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.757870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.757870 (E_RNA) where: Base-Base interactions energy: -155.338 where: short stacking energy: -64.363 Base-Backbone interact. energy: -0.268 local terms energy: -65.151923 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -8.381 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -10.764 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: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -95.476659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.476659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.476659 (E_RNA) where: Base-Base interactions energy: -31.747 where: short stacking energy: -31.747 Base-Backbone interact. energy: -0.124 local terms energy: -63.704830 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -6.853 tors. eta vs tors. theta energy: -4.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -332.610868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.610868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.610868 (E_RNA) where: Base-Base interactions energy: -230.166 where: short stacking energy: -95.254 Base-Backbone interact. energy: -1.104 local terms energy: -101.340626 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -26.536 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: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -298.249449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.249449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.249449 (E_RNA) where: Base-Base interactions energy: -198.828 where: short stacking energy: -89.438 Base-Backbone interact. energy: -0.262 local terms energy: -100.121682 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -25.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -285.393033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.393033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393033 (E_RNA) where: Base-Base interactions energy: -191.864 where: short stacking energy: -79.527 Base-Backbone interact. energy: -0.240 local terms energy: -93.288431 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -22.135 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: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -262.660718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.660718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.660718 (E_RNA) where: Base-Base interactions energy: -173.152 where: short stacking energy: -79.176 Base-Backbone interact. energy: -0.124 local terms energy: -89.385173 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -19.005 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: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -248.808562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.808562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.808562 (E_RNA) where: Base-Base interactions energy: -162.127 where: short stacking energy: -73.821 Base-Backbone interact. energy: -0.412 local terms energy: -86.270115 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -13.957 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: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -239.198790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.198790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.198790 (E_RNA) where: Base-Base interactions energy: -154.677 where: short stacking energy: -67.108 Base-Backbone interact. energy: -0.204 local terms energy: -84.317195 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -11.541 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: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -227.539623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.539623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.539623 (E_RNA) where: Base-Base interactions energy: -149.645 where: short stacking energy: -64.555 Base-Backbone interact. energy: 0.043 local terms energy: -77.937051 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -11.004 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: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -223.888220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.888220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.888220 (E_RNA) where: Base-Base interactions energy: -143.115 where: short stacking energy: -57.876 Base-Backbone interact. energy: -0.031 local terms energy: -80.929024 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -13.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -229.373274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.373274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.373274 (E_RNA) where: Base-Base interactions energy: -149.248 where: short stacking energy: -64.486 Base-Backbone interact. energy: -0.572 local terms energy: -79.552741 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -15.030 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: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -92.483383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.483383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.483383 (E_RNA) where: Base-Base interactions energy: -42.855 where: short stacking energy: -30.086 Base-Backbone interact. energy: -0.293 local terms energy: -49.334927 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -11.548 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: 0.682 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: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -335.666370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.666370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.666370 (E_RNA) where: Base-Base interactions energy: -228.298 where: short stacking energy: -96.269 Base-Backbone interact. energy: -1.303 local terms energy: -106.090983 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -27.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -301.025029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.025029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.025029 (E_RNA) where: Base-Base interactions energy: -207.652 where: short stacking energy: -84.151 Base-Backbone interact. energy: -0.196 local terms energy: -93.176550 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -22.748 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: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -283.433612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.433612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.433612 (E_RNA) where: Base-Base interactions energy: -191.790 where: short stacking energy: -82.047 Base-Backbone interact. energy: -0.275 local terms energy: -91.369020 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -15.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -263.700924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.700924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.700924 (E_RNA) where: Base-Base interactions energy: -174.815 where: short stacking energy: -78.084 Base-Backbone interact. energy: -0.116 local terms energy: -89.023809 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -20.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -262.452143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.452143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.452143 (E_RNA) where: Base-Base interactions energy: -170.171 where: short stacking energy: -74.186 Base-Backbone interact. energy: -1.642 local terms energy: -90.800287 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -20.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -252.490216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.490216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.490216 (E_RNA) where: Base-Base interactions energy: -174.053 where: short stacking energy: -82.931 Base-Backbone interact. energy: -0.003 local terms energy: -79.829849 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -13.103 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -21.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -239.180931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.180931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.180931 (E_RNA) where: Base-Base interactions energy: -156.058 where: short stacking energy: -75.700 Base-Backbone interact. energy: -0.863 local terms energy: -82.260331 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -24.669 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: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -224.415930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.415930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.415930 (E_RNA) where: Base-Base interactions energy: -151.220 where: short stacking energy: -68.023 Base-Backbone interact. energy: -0.103 local terms energy: -73.092555 where: bonds (distance) C4'-P energy: -12.886 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -14.719 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: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -245.622032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.622032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.622032 (E_RNA) where: Base-Base interactions energy: -154.383 where: short stacking energy: -67.402 Base-Backbone interact. energy: -0.105 local terms energy: -91.133711 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -16.491 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: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -92.537963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.537963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.537963 (E_RNA) where: Base-Base interactions energy: -51.641 where: short stacking energy: -27.135 Base-Backbone interact. energy: 1.358 local terms energy: -42.554395 where: bonds (distance) C4'-P energy: -7.836 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -10.615 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -1.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -334.789078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.789078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.789078 (E_RNA) where: Base-Base interactions energy: -232.200 where: short stacking energy: -94.856 Base-Backbone interact. energy: -1.612 local terms energy: -100.977236 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -25.737 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: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -299.797544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.797544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.797544 (E_RNA) where: Base-Base interactions energy: -202.525 where: short stacking energy: -84.066 Base-Backbone interact. energy: -0.104 local terms energy: -97.168242 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -22.016 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: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -274.338510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.338510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.338510 (E_RNA) where: Base-Base interactions energy: -176.873 where: short stacking energy: -82.010 Base-Backbone interact. energy: -0.126 local terms energy: -97.340155 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -21.186 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: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -253.250288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.250288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.250288 (E_RNA) where: Base-Base interactions energy: -162.384 where: short stacking energy: -70.520 Base-Backbone interact. energy: -0.092 local terms energy: -91.811748 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -19.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -261.686814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.686814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.686814 (E_RNA) where: Base-Base interactions energy: -177.875 where: short stacking energy: -78.432 Base-Backbone interact. energy: -0.058 local terms energy: -85.302194 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -17.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.549 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -259.257831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.257831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.257831 (E_RNA) where: Base-Base interactions energy: -169.058 where: short stacking energy: -78.221 Base-Backbone interact. energy: -0.111 local terms energy: -90.088348 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -19.223 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: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -240.883365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.883365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.883365 (E_RNA) where: Base-Base interactions energy: -157.354 where: short stacking energy: -74.092 Base-Backbone interact. energy: -0.033 local terms energy: -83.496465 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -19.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -233.367491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.367491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.367491 (E_RNA) where: Base-Base interactions energy: -153.588 where: short stacking energy: -69.877 Base-Backbone interact. energy: -0.053 local terms energy: -79.726280 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -11.126 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -20.194 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: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -226.173247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.173247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.173247 (E_RNA) where: Base-Base interactions energy: -144.752 where: short stacking energy: -64.837 Base-Backbone interact. energy: -0.219 local terms energy: -81.202009 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -14.924 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: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -84.565576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.565576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.565576 (E_RNA) where: Base-Base interactions energy: -30.566 where: short stacking energy: -24.163 Base-Backbone interact. energy: -0.219 local terms energy: -53.780409 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: 2.441 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: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -335.007787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.007787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.007787 (E_RNA) where: Base-Base interactions energy: -229.128 where: short stacking energy: -88.702 Base-Backbone interact. energy: -1.042 local terms energy: -105.185813 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -25.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -278.284554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.284554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.284554 (E_RNA) where: Base-Base interactions energy: -186.171 where: short stacking energy: -85.946 Base-Backbone interact. energy: -0.747 local terms energy: -91.366620 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -21.863 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: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -274.594920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.594920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.594920 (E_RNA) where: Base-Base interactions energy: -182.356 where: short stacking energy: -94.530 Base-Backbone interact. energy: -0.003 local terms energy: -94.489988 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -22.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.255 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -255.856072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.856072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.856072 (E_RNA) where: Base-Base interactions energy: -167.488 where: short stacking energy: -69.704 Base-Backbone interact. energy: -1.344 local terms energy: -87.023452 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -17.847 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: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -260.667913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.667913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.667913 (E_RNA) where: Base-Base interactions energy: -169.356 where: short stacking energy: -84.801 Base-Backbone interact. energy: -0.399 local terms energy: -90.912890 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -24.800 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: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -241.278165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.278165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.278165 (E_RNA) where: Base-Base interactions energy: -158.682 where: short stacking energy: -70.726 Base-Backbone interact. energy: -0.104 local terms energy: -83.159897 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -12.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -231.056856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.056856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.056856 (E_RNA) where: Base-Base interactions energy: -154.156 where: short stacking energy: -58.826 Base-Backbone interact. energy: -0.130 local terms energy: -76.771202 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -14.770 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: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -233.153978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.153978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.153978 (E_RNA) where: Base-Base interactions energy: -155.113 where: short stacking energy: -69.148 Base-Backbone interact. energy: -0.249 local terms energy: -77.985580 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -14.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -229.930682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.930682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.930682 (E_RNA) where: Base-Base interactions energy: -160.902 where: short stacking energy: -64.961 Base-Backbone interact. energy: -0.176 local terms energy: -68.852967 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -8.753 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -16.404 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: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -87.394763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.394763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.394763 (E_RNA) where: Base-Base interactions energy: -44.891 where: short stacking energy: -36.456 Base-Backbone interact. energy: -0.085 local terms energy: -42.418340 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -8.704 flat angles C4'-P-C4' energy: -13.209 flat angles P-C4'-P energy: 0.193 tors. eta vs tors. theta energy: -5.866 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: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -315.039933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.039933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.039933 (E_RNA) where: Base-Base interactions energy: -222.654 where: short stacking energy: -88.637 Base-Backbone interact. energy: -1.184 local terms energy: -91.839218 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -21.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -274.671900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.671900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.671900 (E_RNA) where: Base-Base interactions energy: -179.368 where: short stacking energy: -84.003 Base-Backbone interact. energy: -0.003 local terms energy: -95.301061 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -18.789 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: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -271.765003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.765003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.765003 (E_RNA) where: Base-Base interactions energy: -182.430 where: short stacking energy: -80.235 Base-Backbone interact. energy: -0.007 local terms energy: -89.327393 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -18.776 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: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -281.567190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.567190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.567190 (E_RNA) where: Base-Base interactions energy: -191.420 where: short stacking energy: -79.907 Base-Backbone interact. energy: 0.753 local terms energy: -90.901131 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -21.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -258.156242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.156242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.156242 (E_RNA) where: Base-Base interactions energy: -169.465 where: short stacking energy: -72.956 Base-Backbone interact. energy: -1.568 local terms energy: -87.123360 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -17.226 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: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -245.579578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.579578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.579578 (E_RNA) where: Base-Base interactions energy: -169.525 where: short stacking energy: -66.760 Base-Backbone interact. energy: -0.116 local terms energy: -76.810967 where: bonds (distance) C4'-P energy: -7.846 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -10.514 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: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -242.788683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.788683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.788683 (E_RNA) where: Base-Base interactions energy: -155.754 where: short stacking energy: -68.193 Base-Backbone interact. energy: -0.191 local terms energy: -89.430177 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -16.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.587 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -231.382287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.382287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.382287 (E_RNA) where: Base-Base interactions energy: -152.011 where: short stacking energy: -66.845 Base-Backbone interact. energy: -0.397 local terms energy: -78.973827 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -13.359 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: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -224.310009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.310009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.310009 (E_RNA) where: Base-Base interactions energy: -146.053 where: short stacking energy: -69.336 Base-Backbone interact. energy: -0.436 local terms energy: -79.285161 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -12.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -150.445017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.445017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.445017 (E_RNA) where: Base-Base interactions energy: -89.949 where: short stacking energy: -36.843 Base-Backbone interact. energy: -0.247 local terms energy: -60.511320 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -14.445 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -0.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -323.326177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.326177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.326177 (E_RNA) where: Base-Base interactions energy: -236.054 where: short stacking energy: -93.780 Base-Backbone interact. energy: -0.657 local terms energy: -87.334704 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -22.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -281.513594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.513594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.513594 (E_RNA) where: Base-Base interactions energy: -182.310 where: short stacking energy: -90.755 Base-Backbone interact. energy: -0.014 local terms energy: -101.581813 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -22.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.392 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -290.311235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.311235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.311235 (E_RNA) where: Base-Base interactions energy: -199.690 where: short stacking energy: -78.537 Base-Backbone interact. energy: -0.494 local terms energy: -90.126811 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -19.174 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: 256 Temperature: 1.050000 Total energy: -266.196928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.196928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.196928 (E_RNA) where: Base-Base interactions energy: -173.668 where: short stacking energy: -80.050 Base-Backbone interact. energy: -0.073 local terms energy: -92.455388 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -21.698 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: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -262.237913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.237913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.237913 (E_RNA) where: Base-Base interactions energy: -181.306 where: short stacking energy: -75.187 Base-Backbone interact. energy: 0.553 local terms energy: -81.485335 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -21.413 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: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -245.191998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.191998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.191998 (E_RNA) where: Base-Base interactions energy: -166.734 where: short stacking energy: -72.617 Base-Backbone interact. energy: -0.026 local terms energy: -78.432085 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -8.900 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -15.875 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: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -239.872414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.872414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.872414 (E_RNA) where: Base-Base interactions energy: -158.105 where: short stacking energy: -67.462 Base-Backbone interact. energy: -0.030 local terms energy: -81.882020 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -230.884566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.884566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.884566 (E_RNA) where: Base-Base interactions energy: -152.407 where: short stacking energy: -67.997 Base-Backbone interact. energy: -0.254 local terms energy: -78.224483 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -15.964 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: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -237.048360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.048360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.048360 (E_RNA) where: Base-Base interactions energy: -150.676 where: short stacking energy: -66.268 Base-Backbone interact. energy: -0.118 local terms energy: -86.253818 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -19.375 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: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -177.127156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.127156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.127156 (E_RNA) where: Base-Base interactions energy: -119.107 where: short stacking energy: -54.136 Base-Backbone interact. energy: -0.403 local terms energy: -58.116663 where: bonds (distance) C4'-P energy: -11.907 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -8.890 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -13.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -329.100555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.100555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.100555 (E_RNA) where: Base-Base interactions energy: -228.018 where: short stacking energy: -93.771 Base-Backbone interact. energy: -0.841 local terms energy: -100.241485 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -25.063 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: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -286.568312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.568312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.568312 (E_RNA) where: Base-Base interactions energy: -186.679 where: short stacking energy: -78.039 Base-Backbone interact. energy: -0.754 local terms energy: -100.088297 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -19.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -272.986109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.986109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.986109 (E_RNA) where: Base-Base interactions energy: -179.698 where: short stacking energy: -77.014 Base-Backbone interact. energy: -0.109 local terms energy: -93.178616 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -17.227 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: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -273.004974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.004974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.004974 (E_RNA) where: Base-Base interactions energy: -184.465 where: short stacking energy: -77.373 Base-Backbone interact. energy: -0.144 local terms energy: -88.395463 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -17.810 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: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -249.885006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.885006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.885006 (E_RNA) where: Base-Base interactions energy: -160.027 where: short stacking energy: -74.939 Base-Backbone interact. energy: -0.258 local terms energy: -90.517951 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -16.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -243.931059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.931059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.931059 (E_RNA) where: Base-Base interactions energy: -159.473 where: short stacking energy: -70.085 Base-Backbone interact. energy: -0.902 local terms energy: -83.750522 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -14.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -237.774189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.774189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.774189 (E_RNA) where: Base-Base interactions energy: -155.517 where: short stacking energy: -65.212 Base-Backbone interact. energy: -0.235 local terms energy: -82.991076 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -18.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -233.183006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.183006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.183006 (E_RNA) where: Base-Base interactions energy: -157.259 where: short stacking energy: -64.623 Base-Backbone interact. energy: -0.520 local terms energy: -75.404148 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -11.532 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -11.505 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: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -225.009395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.009395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.009395 (E_RNA) where: Base-Base interactions energy: -154.554 where: short stacking energy: -68.289 Base-Backbone interact. energy: -0.003 local terms energy: -70.452758 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -14.638 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: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -188.323223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.323223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.323223 (E_RNA) where: Base-Base interactions energy: -129.403 where: short stacking energy: -49.451 Base-Backbone interact. energy: -0.097 local terms energy: -58.859951 where: bonds (distance) C4'-P energy: -11.620 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -5.157 tors. eta vs tors. theta energy: -5.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -348.579304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.579304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.579304 (E_RNA) where: Base-Base interactions energy: -246.110 where: short stacking energy: -99.876 Base-Backbone interact. energy: -1.035 local terms energy: -102.296951 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -25.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -295.774092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.774092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.774092 (E_RNA) where: Base-Base interactions energy: -201.975 where: short stacking energy: -93.063 Base-Backbone interact. energy: -0.006 local terms energy: -93.793238 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -23.252 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: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -286.478032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.478032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.478032 (E_RNA) where: Base-Base interactions energy: -194.756 where: short stacking energy: -83.938 Base-Backbone interact. energy: -0.082 local terms energy: -91.639114 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -21.806 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: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -260.286776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.286776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.286776 (E_RNA) where: Base-Base interactions energy: -184.710 where: short stacking energy: -73.377 Base-Backbone interact. energy: 2.169 local terms energy: -77.745743 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -16.613 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: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -251.838646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.838646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.838646 (E_RNA) where: Base-Base interactions energy: -170.253 where: short stacking energy: -76.094 Base-Backbone interact. energy: -0.685 local terms energy: -81.015410 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -14.509 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -20.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -239.198068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.198068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.198068 (E_RNA) where: Base-Base interactions energy: -152.565 where: short stacking energy: -68.892 Base-Backbone interact. energy: 0.514 local terms energy: -87.298390 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -20.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -228.021429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.021429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.021429 (E_RNA) where: Base-Base interactions energy: -146.598 where: short stacking energy: -59.618 Base-Backbone interact. energy: -0.024 local terms energy: -81.399441 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -13.589 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: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -247.464369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.464369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.464369 (E_RNA) where: Base-Base interactions energy: -164.127 where: short stacking energy: -78.076 Base-Backbone interact. energy: -0.431 local terms energy: -83.084041 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -16.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -239.313044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.313044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.313044 (E_RNA) where: Base-Base interactions energy: -161.942 where: short stacking energy: -73.729 Base-Backbone interact. energy: -0.358 local terms energy: -79.909323 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -13.094 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -17.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.896 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -219.645717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.645717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.645717 (E_RNA) where: Base-Base interactions energy: -144.191 where: short stacking energy: -58.673 Base-Backbone interact. energy: 0.329 local terms energy: -77.528833 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -11.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.744 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -343.214719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.214719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.214719 (E_RNA) where: Base-Base interactions energy: -243.122 where: short stacking energy: -100.945 Base-Backbone interact. energy: -1.090 local terms energy: -100.040734 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -26.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -290.977082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.977082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.977082 (E_RNA) where: Base-Base interactions energy: -195.752 where: short stacking energy: -80.098 Base-Backbone interact. energy: -0.087 local terms energy: -95.137639 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -19.710 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: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -287.424488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.424488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.424488 (E_RNA) where: Base-Base interactions energy: -198.334 where: short stacking energy: -82.093 Base-Backbone interact. energy: -0.002 local terms energy: -89.088531 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -11.476 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -24.433 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: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -276.418412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.418412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.418412 (E_RNA) where: Base-Base interactions energy: -182.759 where: short stacking energy: -80.153 Base-Backbone interact. energy: -0.670 local terms energy: -92.989526 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -18.550 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: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -252.497271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.497271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.497271 (E_RNA) where: Base-Base interactions energy: -179.907 where: short stacking energy: -63.736 Base-Backbone interact. energy: -0.354 local terms energy: -72.236420 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -6.717 tors. eta vs tors. theta energy: -13.055 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: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -227.751444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.751444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.751444 (E_RNA) where: Base-Base interactions energy: -147.932 where: short stacking energy: -67.361 Base-Backbone interact. energy: -0.320 local terms energy: -79.498608 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -12.818 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: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -228.035372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.035372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.035372 (E_RNA) where: Base-Base interactions energy: -145.569 where: short stacking energy: -60.989 Base-Backbone interact. energy: -0.121 local terms energy: -82.345271 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -12.059 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -16.920 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: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -237.774025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.774025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.774025 (E_RNA) where: Base-Base interactions energy: -157.666 where: short stacking energy: -69.569 Base-Backbone interact. energy: -0.014 local terms energy: -82.812156 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -17.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.718 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -231.012038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.012038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.012038 (E_RNA) where: Base-Base interactions energy: -149.054 where: short stacking energy: -61.067 Base-Backbone interact. energy: -0.373 local terms energy: -81.720958 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -13.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -223.487644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.487644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.487644 (E_RNA) where: Base-Base interactions energy: -153.475 where: short stacking energy: -67.512 Base-Backbone interact. energy: 0.878 local terms energy: -70.890711 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -11.761 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -15.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -343.089410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.089410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.089410 (E_RNA) where: Base-Base interactions energy: -240.481 where: short stacking energy: -92.659 Base-Backbone interact. energy: -0.737 local terms energy: -101.871040 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -26.779 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: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -277.896310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.896310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.896310 (E_RNA) where: Base-Base interactions energy: -188.743 where: short stacking energy: -76.669 Base-Backbone interact. energy: -0.057 local terms energy: -89.096567 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -18.752 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: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -281.930658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.930658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.930658 (E_RNA) where: Base-Base interactions energy: -189.731 where: short stacking energy: -83.270 Base-Backbone interact. energy: -0.778 local terms energy: -91.422147 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -19.373 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: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -277.997403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.997403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.997403 (E_RNA) where: Base-Base interactions energy: -185.932 where: short stacking energy: -71.238 Base-Backbone interact. energy: -0.127 local terms energy: -91.938880 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -17.548 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: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -263.156185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.156185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.156185 (E_RNA) where: Base-Base interactions energy: -181.289 where: short stacking energy: -76.415 Base-Backbone interact. energy: -0.422 local terms energy: -81.444512 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -18.564 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: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -235.863687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.863687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.863687 (E_RNA) where: Base-Base interactions energy: -150.093 where: short stacking energy: -62.725 Base-Backbone interact. energy: -0.108 local terms energy: -85.662697 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -14.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -231.105038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.105038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.105038 (E_RNA) where: Base-Base interactions energy: -157.038 where: short stacking energy: -71.605 Base-Backbone interact. energy: -2.441 local terms energy: -71.738057 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -16.140 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: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -248.763356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.763356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.763356 (E_RNA) where: Base-Base interactions energy: -169.853 where: short stacking energy: -68.111 Base-Backbone interact. energy: -0.112 local terms energy: -79.286389 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -13.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -220.465495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.465495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.465495 (E_RNA) where: Base-Base interactions energy: -147.995 where: short stacking energy: -64.035 Base-Backbone interact. energy: -0.614 local terms energy: -71.856758 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -10.168 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: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -194.420887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.420887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.420887 (E_RNA) where: Base-Base interactions energy: -126.135 where: short stacking energy: -52.995 Base-Backbone interact. energy: 0.100 local terms energy: -68.852965 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -9.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -348.288834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.288834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.288834 (E_RNA) where: Base-Base interactions energy: -249.681 where: short stacking energy: -96.133 Base-Backbone interact. energy: -1.365 local terms energy: -97.416193 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -24.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -284.118674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.118674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.118674 (E_RNA) where: Base-Base interactions energy: -190.545 where: short stacking energy: -77.813 Base-Backbone interact. energy: -0.623 local terms energy: -92.951407 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -20.173 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: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -277.614410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.614410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.614410 (E_RNA) where: Base-Base interactions energy: -181.584 where: short stacking energy: -90.476 Base-Backbone interact. energy: -0.079 local terms energy: -96.105845 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -24.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -273.455758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.455758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.455758 (E_RNA) where: Base-Base interactions energy: -182.894 where: short stacking energy: -81.754 Base-Backbone interact. energy: -0.462 local terms energy: -90.817787 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -23.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -253.580466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.580466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.580466 (E_RNA) where: Base-Base interactions energy: -157.648 where: short stacking energy: -75.741 Base-Backbone interact. energy: -0.118 local terms energy: -96.694022 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -21.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -244.212714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.212714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.212714 (E_RNA) where: Base-Base interactions energy: -157.646 where: short stacking energy: -66.046 Base-Backbone interact. energy: -0.747 local terms energy: -85.820162 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -16.828 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: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -238.188291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.188291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.188291 (E_RNA) where: Base-Base interactions energy: -157.697 where: short stacking energy: -74.836 Base-Backbone interact. energy: -0.092 local terms energy: -80.398986 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -17.906 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: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -206.538315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.538315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.538315 (E_RNA) where: Base-Base interactions energy: -132.503 where: short stacking energy: -60.227 Base-Backbone interact. energy: -0.378 local terms energy: -73.881444 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -12.393 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -14.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -207.868326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.868326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.868326 (E_RNA) where: Base-Base interactions energy: -133.859 where: short stacking energy: -51.096 Base-Backbone interact. energy: -1.053 local terms energy: -73.631647 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -10.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -218.484827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.484827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.484827 (E_RNA) where: Base-Base interactions energy: -151.991 where: short stacking energy: -68.495 Base-Backbone interact. energy: -0.224 local terms energy: -66.270063 where: bonds (distance) C4'-P energy: -10.461 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -16.526 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: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -348.542388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.542388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.542388 (E_RNA) where: Base-Base interactions energy: -238.357 where: short stacking energy: -92.677 Base-Backbone interact. energy: -0.740 local terms energy: -110.453889 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -27.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -285.998209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.998209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.998209 (E_RNA) where: Base-Base interactions energy: -197.889 where: short stacking energy: -86.497 Base-Backbone interact. energy: 2.329 local terms energy: -90.438817 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -23.750 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: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -278.699015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.699015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.699015 (E_RNA) where: Base-Base interactions energy: -190.513 where: short stacking energy: -90.214 Base-Backbone interact. energy: -0.325 local terms energy: -87.860651 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -19.158 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: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -273.769708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.769708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.769708 (E_RNA) where: Base-Base interactions energy: -188.078 where: short stacking energy: -79.682 Base-Backbone interact. energy: -0.218 local terms energy: -86.312242 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -12.058 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -20.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -247.600799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.600799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.600799 (E_RNA) where: Base-Base interactions energy: -163.042 where: short stacking energy: -68.727 Base-Backbone interact. energy: 0.150 local terms energy: -85.153638 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -16.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -242.838250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.838250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.838250 (E_RNA) where: Base-Base interactions energy: -165.318 where: short stacking energy: -61.338 Base-Backbone interact. energy: 0.323 local terms energy: -77.844091 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -14.033 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: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -233.594858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.594858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.594858 (E_RNA) where: Base-Base interactions energy: -159.791 where: short stacking energy: -71.622 Base-Backbone interact. energy: -1.009 local terms energy: -72.795052 where: bonds (distance) C4'-P energy: -10.572 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -12.884 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: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -227.580229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.580229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.580229 (E_RNA) where: Base-Base interactions energy: -145.806 where: short stacking energy: -59.929 Base-Backbone interact. energy: -0.023 local terms energy: -81.751106 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -10.604 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: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -211.007125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.007125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.007125 (E_RNA) where: Base-Base interactions energy: -131.677 where: short stacking energy: -64.262 Base-Backbone interact. energy: -0.019 local terms energy: -79.312070 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -15.488 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: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -201.088621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.088621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.088621 (E_RNA) where: Base-Base interactions energy: -145.193 where: short stacking energy: -57.866 Base-Backbone interact. energy: -0.597 local terms energy: -55.948679 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -12.006 flat angles C4'-P-C4' energy: -14.025 flat angles P-C4'-P energy: -5.234 tors. eta vs tors. theta energy: -9.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -341.366995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.366995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.366995 (E_RNA) where: Base-Base interactions energy: -238.431 where: short stacking energy: -91.580 Base-Backbone interact. energy: -0.631 local terms energy: -102.856743 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -14.989 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: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -281.103916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.103916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.103916 (E_RNA) where: Base-Base interactions energy: -183.065 where: short stacking energy: -86.786 Base-Backbone interact. energy: -0.489 local terms energy: -97.549740 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -23.236 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: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -273.220224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.220224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.220224 (E_RNA) where: Base-Base interactions energy: -183.143 where: short stacking energy: -72.079 Base-Backbone interact. energy: -1.574 local terms energy: -88.526131 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -18.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -268.947074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.947074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.947074 (E_RNA) where: Base-Base interactions energy: -177.907 where: short stacking energy: -88.295 Base-Backbone interact. energy: -0.305 local terms energy: -92.378585 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -20.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -248.867639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.867639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.867639 (E_RNA) where: Base-Base interactions energy: -162.436 where: short stacking energy: -71.449 Base-Backbone interact. energy: 0.487 local terms energy: -86.919155 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -14.664 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: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -258.171199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.171199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.171199 (E_RNA) where: Base-Base interactions energy: -177.660 where: short stacking energy: -73.822 Base-Backbone interact. energy: -1.053 local terms energy: -79.458251 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -14.109 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -16.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -253.949990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.949990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.949990 (E_RNA) where: Base-Base interactions energy: -175.342 where: short stacking energy: -84.498 Base-Backbone interact. energy: -0.121 local terms energy: -79.707587 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -19.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -230.509453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.509453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.509453 (E_RNA) where: Base-Base interactions energy: -149.150 where: short stacking energy: -61.446 Base-Backbone interact. energy: -0.603 local terms energy: -81.746998 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -12.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -216.239834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.239834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.239834 (E_RNA) where: Base-Base interactions energy: -145.443 where: short stacking energy: -52.565 Base-Backbone interact. energy: -0.024 local terms energy: -71.359700 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -9.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -181.258417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.258417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.258417 (E_RNA) where: Base-Base interactions energy: -115.686 where: short stacking energy: -39.112 Base-Backbone interact. energy: -0.144 local terms energy: -65.428443 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -5.830 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: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -315.531592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.531592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.531592 (E_RNA) where: Base-Base interactions energy: -219.561 where: short stacking energy: -96.584 Base-Backbone interact. energy: -0.329 local terms energy: -95.641459 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -24.561 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: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -335.803000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.803000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.803000 (E_RNA) where: Base-Base interactions energy: -239.115 where: short stacking energy: -95.960 Base-Backbone interact. energy: -0.286 local terms energy: -96.641004 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -23.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -256.086369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.086369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.086369 (E_RNA) where: Base-Base interactions energy: -172.283 where: short stacking energy: -78.518 Base-Backbone interact. energy: -0.271 local terms energy: -83.595207 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -18.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -259.332768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.332768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.332768 (E_RNA) where: Base-Base interactions energy: -172.322 where: short stacking energy: -76.835 Base-Backbone interact. energy: -0.889 local terms energy: -86.121646 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -15.157 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: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -251.477727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.477727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.477727 (E_RNA) where: Base-Base interactions energy: -166.808 where: short stacking energy: -76.352 Base-Backbone interact. energy: -0.791 local terms energy: -83.878942 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -16.732 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: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -232.577953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.577953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.577953 (E_RNA) where: Base-Base interactions energy: -145.877 where: short stacking energy: -62.396 Base-Backbone interact. energy: -0.116 local terms energy: -86.584670 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -13.513 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: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -226.282187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.282187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.282187 (E_RNA) where: Base-Base interactions energy: -149.368 where: short stacking energy: -63.069 Base-Backbone interact. energy: -0.763 local terms energy: -76.151585 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -12.967 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: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -239.468992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.468992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.468992 (E_RNA) where: Base-Base interactions energy: -161.628 where: short stacking energy: -68.796 Base-Backbone interact. energy: -0.221 local terms energy: -77.619921 where: bonds (distance) C4'-P energy: -8.385 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -17.781 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: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -224.957688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.957688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.957688 (E_RNA) where: Base-Base interactions energy: -150.733 where: short stacking energy: -70.607 Base-Backbone interact. energy: -0.067 local terms energy: -76.781075 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -12.927 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: 2.623 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -190.804432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.804432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.804432 (E_RNA) where: Base-Base interactions energy: -120.047 where: short stacking energy: -51.530 Base-Backbone interact. energy: -0.353 local terms energy: -71.490934 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -7.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -296.061981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.061981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.061981 (E_RNA) where: Base-Base interactions energy: -203.654 where: short stacking energy: -91.417 Base-Backbone interact. energy: -0.619 local terms energy: -91.789589 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -24.331 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: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -275.571882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.571882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.571882 (E_RNA) where: Base-Base interactions energy: -190.359 where: short stacking energy: -77.962 Base-Backbone interact. energy: -0.331 local terms energy: -85.319640 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -17.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -330.895890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.895890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.895890 (E_RNA) where: Base-Base interactions energy: -237.347 where: short stacking energy: -98.407 Base-Backbone interact. energy: -0.412 local terms energy: -93.137185 where: bonds (distance) C4'-P energy: -10.652 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -25.710 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: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -266.350222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.350222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.350222 (E_RNA) where: Base-Base interactions energy: -171.429 where: short stacking energy: -81.933 Base-Backbone interact. energy: -0.801 local terms energy: -94.120001 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -22.924 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: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -254.104652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.104652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.104652 (E_RNA) where: Base-Base interactions energy: -167.623 where: short stacking energy: -69.587 Base-Backbone interact. energy: -0.365 local terms energy: -86.505181 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -15.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -214.728940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.728940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.728940 (E_RNA) where: Base-Base interactions energy: -138.155 where: short stacking energy: -57.815 Base-Backbone interact. energy: -0.214 local terms energy: -76.758668 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -10.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -239.055899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.055899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.055899 (E_RNA) where: Base-Base interactions energy: -163.060 where: short stacking energy: -65.531 Base-Backbone interact. energy: -0.421 local terms energy: -75.575428 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -13.865 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: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -206.525497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.525497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.525497 (E_RNA) where: Base-Base interactions energy: -142.851 where: short stacking energy: -63.798 Base-Backbone interact. energy: -0.101 local terms energy: -63.906472 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -4.089 tors. eta vs tors. theta energy: -12.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -235.258604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.258604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.258604 (E_RNA) where: Base-Base interactions energy: -160.127 where: short stacking energy: -67.130 Base-Backbone interact. energy: -0.110 local terms energy: -75.094843 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -12.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -184.632591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.632591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.632591 (E_RNA) where: Base-Base interactions energy: -104.542 where: short stacking energy: -39.112 Base-Backbone interact. energy: -0.011 local terms energy: -80.080294 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -12.045 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -11.062 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: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -303.522780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.522780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.522780 (E_RNA) where: Base-Base interactions energy: -204.756 where: short stacking energy: -85.314 Base-Backbone interact. energy: -0.947 local terms energy: -97.820111 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -23.730 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: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -269.576237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.576237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.576237 (E_RNA) where: Base-Base interactions energy: -176.968 where: short stacking energy: -82.534 Base-Backbone interact. energy: -0.089 local terms energy: -92.534744 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -19.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -321.145960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.145960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.145960 (E_RNA) where: Base-Base interactions energy: -222.672 where: short stacking energy: -86.295 Base-Backbone interact. energy: -0.703 local terms energy: -98.517967 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -21.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -264.334323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.334323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.334323 (E_RNA) where: Base-Base interactions energy: -178.378 where: short stacking energy: -79.371 Base-Backbone interact. energy: -0.833 local terms energy: -85.122420 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -18.131 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: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -246.351771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.351771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.351771 (E_RNA) where: Base-Base interactions energy: -162.969 where: short stacking energy: -74.980 Base-Backbone interact. energy: 1.080 local terms energy: -85.783342 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -20.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -239.022723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.022723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.022723 (E_RNA) where: Base-Base interactions energy: -156.487 where: short stacking energy: -67.963 Base-Backbone interact. energy: -1.056 local terms energy: -84.644617 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -13.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -218.654765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.654765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.654765 (E_RNA) where: Base-Base interactions energy: -149.523 where: short stacking energy: -60.248 Base-Backbone interact. energy: 0.794 local terms energy: -72.027641 where: bonds (distance) C4'-P energy: -11.967 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -9.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.102 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -226.791025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.791025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.791025 (E_RNA) where: Base-Base interactions energy: -160.189 where: short stacking energy: -66.888 Base-Backbone interact. energy: -0.171 local terms energy: -66.600986 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -12.752 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -11.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -230.207953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.207953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.207953 (E_RNA) where: Base-Base interactions energy: -154.093 where: short stacking energy: -70.223 Base-Backbone interact. energy: -0.006 local terms energy: -76.109489 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -18.771 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: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -195.502453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.502453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.502453 (E_RNA) where: Base-Base interactions energy: -133.159 where: short stacking energy: -54.673 Base-Backbone interact. energy: 1.177 local terms energy: -63.520915 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -6.626 tors. eta vs tors. theta energy: -10.374 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: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -309.011382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.011382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.011382 (E_RNA) where: Base-Base interactions energy: -211.329 where: short stacking energy: -85.054 Base-Backbone interact. energy: -1.587 local terms energy: -96.095553 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -25.701 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: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -321.924530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.924530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.924530 (E_RNA) where: Base-Base interactions energy: -229.050 where: short stacking energy: -91.814 Base-Backbone interact. energy: -0.601 local terms energy: -92.811685 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -22.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -263.588611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.588611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.588611 (E_RNA) where: Base-Base interactions energy: -165.040 where: short stacking energy: -75.710 Base-Backbone interact. energy: -0.003 local terms energy: -98.675264 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -18.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -266.059162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.059162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.059162 (E_RNA) where: Base-Base interactions energy: -173.136 where: short stacking energy: -72.542 Base-Backbone interact. energy: -0.609 local terms energy: -92.313412 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -16.381 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: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -224.799182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.799182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.799182 (E_RNA) where: Base-Base interactions energy: -151.379 where: short stacking energy: -58.193 Base-Backbone interact. energy: -0.532 local terms energy: -72.888033 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -6.724 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: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -249.997003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.997003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.997003 (E_RNA) where: Base-Base interactions energy: -167.556 where: short stacking energy: -81.461 Base-Backbone interact. energy: -0.212 local terms energy: -82.228926 where: bonds (distance) C4'-P energy: -11.350 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -22.586 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: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -238.911259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.911259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.911259 (E_RNA) where: Base-Base interactions energy: -163.311 where: short stacking energy: -66.518 Base-Backbone interact. energy: -0.377 local terms energy: -77.385947 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -12.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.163 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -225.577707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.577707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.577707 (E_RNA) where: Base-Base interactions energy: -153.851 where: short stacking energy: -63.099 Base-Backbone interact. energy: 2.295 local terms energy: -74.021954 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -12.139 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -11.392 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: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -232.253120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.253120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.253120 (E_RNA) where: Base-Base interactions energy: -156.983 where: short stacking energy: -73.004 Base-Backbone interact. energy: -0.488 local terms energy: -74.781884 where: bonds (distance) C4'-P energy: -11.844 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -12.993 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: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -209.793682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.793682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.793682 (E_RNA) where: Base-Base interactions energy: -137.854 where: short stacking energy: -61.993 Base-Backbone interact. energy: -0.002 local terms energy: -71.936732 where: bonds (distance) C4'-P energy: -11.006 bonds (distance) P-C4' energy: -13.432 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -13.170 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: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -323.954714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.954714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.954714 (E_RNA) where: Base-Base interactions energy: -221.422 where: short stacking energy: -89.030 Base-Backbone interact. energy: -0.690 local terms energy: -102.319554 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -26.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -311.830794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.830794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.830794 (E_RNA) where: Base-Base interactions energy: -223.400 where: short stacking energy: -94.695 Base-Backbone interact. energy: 0.499 local terms energy: -88.930359 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -26.052 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: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -271.382969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.382969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.382969 (E_RNA) where: Base-Base interactions energy: -186.383 where: short stacking energy: -80.779 Base-Backbone interact. energy: -0.228 local terms energy: -84.771985 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -20.704 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: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -264.863476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.863476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.863476 (E_RNA) where: Base-Base interactions energy: -180.757 where: short stacking energy: -75.701 Base-Backbone interact. energy: 0.114 local terms energy: -84.221045 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -18.082 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: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -243.094052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.094052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.094052 (E_RNA) where: Base-Base interactions energy: -164.774 where: short stacking energy: -69.240 Base-Backbone interact. energy: -0.076 local terms energy: -78.253182 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -18.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -238.893687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.893687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.893687 (E_RNA) where: Base-Base interactions energy: -155.141 where: short stacking energy: -66.310 Base-Backbone interact. energy: -0.118 local terms energy: -83.634541 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -18.564 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: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -234.891942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.891942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.891942 (E_RNA) where: Base-Base interactions energy: -158.594 where: short stacking energy: -65.792 Base-Backbone interact. energy: 0.241 local terms energy: -76.538578 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -7.678 tors. eta vs tors. theta energy: -14.246 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: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -223.823310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.823310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.823310 (E_RNA) where: Base-Base interactions energy: -153.858 where: short stacking energy: -72.763 Base-Backbone interact. energy: -0.187 local terms energy: -69.843737 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -10.296 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -13.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -216.674084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.674084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.674084 (E_RNA) where: Base-Base interactions energy: -147.451 where: short stacking energy: -67.499 Base-Backbone interact. energy: -0.223 local terms energy: -68.999490 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -6.503 tors. eta vs tors. theta energy: -8.359 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: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -190.152423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.152423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.152423 (E_RNA) where: Base-Base interactions energy: -132.825 where: short stacking energy: -55.285 Base-Backbone interact. energy: -0.144 local terms energy: -57.183070 where: bonds (distance) C4'-P energy: -12.119 bonds (distance) P-C4' energy: -12.270 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -1.807 tors. eta vs tors. theta energy: -10.402 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: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -312.646712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.646712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.646712 (E_RNA) where: Base-Base interactions energy: -215.980 where: short stacking energy: -87.474 Base-Backbone interact. energy: -0.263 local terms energy: -96.403160 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -23.708 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: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -322.669094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.669094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.669094 (E_RNA) where: Base-Base interactions energy: -229.931 where: short stacking energy: -96.646 Base-Backbone interact. energy: -0.438 local terms energy: -92.300669 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -25.451 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: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -280.632727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.632727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.632727 (E_RNA) where: Base-Base interactions energy: -189.662 where: short stacking energy: -75.378 Base-Backbone interact. energy: -0.044 local terms energy: -92.031303 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -286.546785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.546785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.546785 (E_RNA) where: Base-Base interactions energy: -189.753 where: short stacking energy: -83.819 Base-Backbone interact. energy: -0.076 local terms energy: -97.226596 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -21.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -260.476234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.476234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.476234 (E_RNA) where: Base-Base interactions energy: -176.435 where: short stacking energy: -86.637 Base-Backbone interact. energy: -0.000 local terms energy: -84.429471 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -253.037662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.037662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.037662 (E_RNA) where: Base-Base interactions energy: -167.077 where: short stacking energy: -77.792 Base-Backbone interact. energy: -0.409 local terms energy: -88.494169 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -20.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.943 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -229.405200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.405200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.405200 (E_RNA) where: Base-Base interactions energy: -155.383 where: short stacking energy: -59.512 Base-Backbone interact. energy: -0.732 local terms energy: -73.402395 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -9.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -237.159186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.159186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.159186 (E_RNA) where: Base-Base interactions energy: -150.239 where: short stacking energy: -58.901 Base-Backbone interact. energy: -0.123 local terms energy: -86.871845 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -15.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -230.024769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.024769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.024769 (E_RNA) where: Base-Base interactions energy: -154.094 where: short stacking energy: -62.393 Base-Backbone interact. energy: -0.334 local terms energy: -75.596585 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -11.421 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: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -215.610975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.610975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.610975 (E_RNA) where: Base-Base interactions energy: -148.052 where: short stacking energy: -68.153 Base-Backbone interact. energy: -0.886 local terms energy: -66.968528 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -12.544 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -5.694 tors. eta vs tors. theta energy: -10.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -331.733762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.733762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.733762 (E_RNA) where: Base-Base interactions energy: -235.227 where: short stacking energy: -92.535 Base-Backbone interact. energy: -0.592 local terms energy: -95.914661 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -26.016 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: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -315.081495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.081495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.081495 (E_RNA) where: Base-Base interactions energy: -222.570 where: short stacking energy: -88.154 Base-Backbone interact. energy: -1.218 local terms energy: -91.293378 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -24.723 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: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -277.772727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.772727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.772727 (E_RNA) where: Base-Base interactions energy: -190.919 where: short stacking energy: -76.192 Base-Backbone interact. energy: -0.001 local terms energy: -88.402130 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -19.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -253.895700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.895700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.895700 (E_RNA) where: Base-Base interactions energy: -167.034 where: short stacking energy: -75.351 Base-Backbone interact. energy: -0.003 local terms energy: -87.061983 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -18.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -248.472690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.472690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.472690 (E_RNA) where: Base-Base interactions energy: -165.521 where: short stacking energy: -76.410 Base-Backbone interact. energy: -0.050 local terms energy: -82.901299 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -16.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -242.913791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.913791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.913791 (E_RNA) where: Base-Base interactions energy: -156.671 where: short stacking energy: -66.869 Base-Backbone interact. energy: -0.022 local terms energy: -86.363831 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -19.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -248.376896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.376896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.376896 (E_RNA) where: Base-Base interactions energy: -165.354 where: short stacking energy: -77.185 Base-Backbone interact. energy: -0.706 local terms energy: -82.316877 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -18.662 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: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -233.946471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.946471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.946471 (E_RNA) where: Base-Base interactions energy: -156.178 where: short stacking energy: -68.694 Base-Backbone interact. energy: -0.330 local terms energy: -78.414513 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -16.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -220.965950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.965950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.965950 (E_RNA) where: Base-Base interactions energy: -155.514 where: short stacking energy: -64.800 Base-Backbone interact. energy: -0.100 local terms energy: -65.351485 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -12.693 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -10.584 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: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -224.877787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.877787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.877787 (E_RNA) where: Base-Base interactions energy: -155.083 where: short stacking energy: -53.589 Base-Backbone interact. energy: 2.256 local terms energy: -72.367194 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -12.858 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: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -327.971596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.971596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.971596 (E_RNA) where: Base-Base interactions energy: -224.690 where: short stacking energy: -92.467 Base-Backbone interact. energy: -0.539 local terms energy: -102.742955 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -26.210 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: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -323.619491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.619491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.619491 (E_RNA) where: Base-Base interactions energy: -222.115 where: short stacking energy: -87.646 Base-Backbone interact. energy: -0.522 local terms energy: -101.155967 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -27.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -255.206298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.206298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.206298 (E_RNA) where: Base-Base interactions energy: -167.575 where: short stacking energy: -78.307 Base-Backbone interact. energy: -0.199 local terms energy: -87.431570 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -15.813 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: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -258.534875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.534875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.534875 (E_RNA) where: Base-Base interactions energy: -168.306 where: short stacking energy: -74.637 Base-Backbone interact. energy: -0.777 local terms energy: -90.958288 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -19.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -250.368244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.368244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.368244 (E_RNA) where: Base-Base interactions energy: -162.773 where: short stacking energy: -76.627 Base-Backbone interact. energy: -0.234 local terms energy: -87.360981 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -16.051 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: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -250.514121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.514121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.514121 (E_RNA) where: Base-Base interactions energy: -171.530 where: short stacking energy: -72.585 Base-Backbone interact. energy: -0.004 local terms energy: -78.980738 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -11.417 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -22.123 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: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -235.455193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.455193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.455193 (E_RNA) where: Base-Base interactions energy: -159.850 where: short stacking energy: -71.560 Base-Backbone interact. energy: -0.103 local terms energy: -75.502218 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -16.149 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: 271 Temperature: 1.250000 Total energy: -224.905990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.905990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.905990 (E_RNA) where: Base-Base interactions energy: -146.491 where: short stacking energy: -59.598 Base-Backbone interact. energy: -0.084 local terms energy: -79.198027 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -9.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -235.689903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.689903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.689903 (E_RNA) where: Base-Base interactions energy: -163.066 where: short stacking energy: -72.163 Base-Backbone interact. energy: -0.369 local terms energy: -72.254776 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -14.554 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: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -184.949657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.949657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.949657 (E_RNA) where: Base-Base interactions energy: -119.893 where: short stacking energy: -52.397 Base-Backbone interact. energy: -0.027 local terms energy: -65.488054 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -5.625 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: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -327.936461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.936461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.936461 (E_RNA) where: Base-Base interactions energy: -230.226 where: short stacking energy: -99.013 Base-Backbone interact. energy: -0.958 local terms energy: -96.752747 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -26.678 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: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -323.561223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.561223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.561223 (E_RNA) where: Base-Base interactions energy: -221.672 where: short stacking energy: -96.279 Base-Backbone interact. energy: -0.547 local terms energy: -101.342672 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -27.781 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: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -266.175515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.175515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.175515 (E_RNA) where: Base-Base interactions energy: -174.090 where: short stacking energy: -87.868 Base-Backbone interact. energy: -0.027 local terms energy: -92.058153 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -21.934 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: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -274.657168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.657168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.657168 (E_RNA) where: Base-Base interactions energy: -185.800 where: short stacking energy: -77.614 Base-Backbone interact. energy: -0.014 local terms energy: -88.842968 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -18.056 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: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -250.015846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.015846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.015846 (E_RNA) where: Base-Base interactions energy: -172.784 where: short stacking energy: -73.405 Base-Backbone interact. energy: -0.177 local terms energy: -77.055331 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -14.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -232.019555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.019555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.019555 (E_RNA) where: Base-Base interactions energy: -151.442 where: short stacking energy: -70.640 Base-Backbone interact. energy: 0.316 local terms energy: -80.893719 where: bonds (distance) C4'-P energy: -12.051 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -15.335 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: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -243.021534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.021534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.021534 (E_RNA) where: Base-Base interactions energy: -160.440 where: short stacking energy: -74.102 Base-Backbone interact. energy: -0.062 local terms energy: -82.519233 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -16.922 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: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -235.631013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.631013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.631013 (E_RNA) where: Base-Base interactions energy: -155.006 where: short stacking energy: -62.524 Base-Backbone interact. energy: -0.396 local terms energy: -80.940370 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -10.603 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: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -219.186556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.186556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.186556 (E_RNA) where: Base-Base interactions energy: -142.295 where: short stacking energy: -66.276 Base-Backbone interact. energy: -0.001 local terms energy: -77.167551 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -6.316 tors. eta vs tors. theta energy: -19.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -178.477898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.477898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.477898 (E_RNA) where: Base-Base interactions energy: -111.752 where: short stacking energy: -40.717 Base-Backbone interact. energy: -0.406 local terms energy: -66.319377 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -13.241 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -6.133 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: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -335.781882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.781882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.781882 (E_RNA) where: Base-Base interactions energy: -232.231 where: short stacking energy: -92.614 Base-Backbone interact. energy: -0.569 local terms energy: -102.982265 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -28.706 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: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -278.908047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.908047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.908047 (E_RNA) where: Base-Base interactions energy: -183.868 where: short stacking energy: -88.544 Base-Backbone interact. energy: -0.372 local terms energy: -94.667646 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -21.881 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: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -320.345711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.345711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.345711 (E_RNA) where: Base-Base interactions energy: -228.307 where: short stacking energy: -91.501 Base-Backbone interact. energy: -0.550 local terms energy: -91.488198 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -25.557 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: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -249.079878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.079878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.079878 (E_RNA) where: Base-Base interactions energy: -150.428 where: short stacking energy: -68.319 Base-Backbone interact. energy: -0.010 local terms energy: -98.665192 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -17.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -261.399047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.399047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.399047 (E_RNA) where: Base-Base interactions energy: -185.343 where: short stacking energy: -76.658 Base-Backbone interact. energy: -0.032 local terms energy: -76.024093 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -18.597 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: 273 Temperature: 1.150000 Total energy: -248.541806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.541806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.541806 (E_RNA) where: Base-Base interactions energy: -166.135 where: short stacking energy: -70.877 Base-Backbone interact. energy: -0.374 local terms energy: -82.032638 where: bonds (distance) C4'-P energy: -11.632 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -21.720 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: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -232.695273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.695273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.695273 (E_RNA) where: Base-Base interactions energy: -153.911 where: short stacking energy: -72.192 Base-Backbone interact. energy: -0.012 local terms energy: -78.868877 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -13.255 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -18.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -223.133548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.133548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.133548 (E_RNA) where: Base-Base interactions energy: -136.723 where: short stacking energy: -59.968 Base-Backbone interact. energy: -0.130 local terms energy: -86.750109 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -15.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -234.341455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.341455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.341455 (E_RNA) where: Base-Base interactions energy: -153.912 where: short stacking energy: -69.125 Base-Backbone interact. energy: -0.558 local terms energy: -80.825387 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -19.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -186.782229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.782229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.782229 (E_RNA) where: Base-Base interactions energy: -134.927 where: short stacking energy: -55.537 Base-Backbone interact. energy: -0.124 local terms energy: -55.748654 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -10.449 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -6.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.017 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -338.521028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.521028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.521028 (E_RNA) where: Base-Base interactions energy: -232.814 where: short stacking energy: -95.591 Base-Backbone interact. energy: -0.272 local terms energy: -105.435754 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -14.813 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: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -278.699583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.699583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.699583 (E_RNA) where: Base-Base interactions energy: -180.247 where: short stacking energy: -79.274 Base-Backbone interact. energy: -0.666 local terms energy: -97.965067 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -22.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -306.957346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.957346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.957346 (E_RNA) where: Base-Base interactions energy: -213.322 where: short stacking energy: -86.376 Base-Backbone interact. energy: -0.547 local terms energy: -93.088078 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -25.045 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: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -261.924258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.924258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.924258 (E_RNA) where: Base-Base interactions energy: -175.783 where: short stacking energy: -74.983 Base-Backbone interact. energy: -0.020 local terms energy: -87.618754 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -17.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -256.024006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.024006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.024006 (E_RNA) where: Base-Base interactions energy: -170.758 where: short stacking energy: -82.157 Base-Backbone interact. energy: -0.127 local terms energy: -85.138719 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -18.156 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: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -238.184020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.184020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.184020 (E_RNA) where: Base-Base interactions energy: -151.201 where: short stacking energy: -58.864 Base-Backbone interact. energy: -0.886 local terms energy: -86.097423 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -15.127 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: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -218.295680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.295680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.295680 (E_RNA) where: Base-Base interactions energy: -137.378 where: short stacking energy: -54.891 Base-Backbone interact. energy: -0.150 local terms energy: -80.767677 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -12.006 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: 274 Temperature: 1.250000 Total energy: -220.566735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.566735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.566735 (E_RNA) where: Base-Base interactions energy: -145.901 where: short stacking energy: -64.419 Base-Backbone interact. energy: -0.466 local terms energy: -74.199415 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -9.191 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -14.121 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: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -206.323123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.323123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.323123 (E_RNA) where: Base-Base interactions energy: -120.867 where: short stacking energy: -51.420 Base-Backbone interact. energy: -0.041 local terms energy: -85.415557 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -11.959 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: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -236.819456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.819456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.819456 (E_RNA) where: Base-Base interactions energy: -154.191 where: short stacking energy: -73.259 Base-Backbone interact. energy: -0.189 local terms energy: -82.440302 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -15.493 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: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -320.414589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.414589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.414589 (E_RNA) where: Base-Base interactions energy: -223.030 where: short stacking energy: -92.155 Base-Backbone interact. energy: 0.718 local terms energy: -98.102377 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -23.697 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: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -315.723064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.723064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.723064 (E_RNA) where: Base-Base interactions energy: -217.811 where: short stacking energy: -92.716 Base-Backbone interact. energy: 0.168 local terms energy: -98.080019 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -26.741 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: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -258.120138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.120138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.120138 (E_RNA) where: Base-Base interactions energy: -169.694 where: short stacking energy: -84.852 Base-Backbone interact. energy: -0.656 local terms energy: -87.769683 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -18.465 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: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -249.844040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.844040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.844040 (E_RNA) where: Base-Base interactions energy: -163.857 where: short stacking energy: -65.228 Base-Backbone interact. energy: -1.056 local terms energy: -84.931296 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -16.979 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: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -266.641455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.641455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.641455 (E_RNA) where: Base-Base interactions energy: -187.681 where: short stacking energy: -85.031 Base-Backbone interact. energy: -0.004 local terms energy: -79.048996 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -20.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -249.660452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.660452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.660452 (E_RNA) where: Base-Base interactions energy: -157.430 where: short stacking energy: -68.395 Base-Backbone interact. energy: -0.261 local terms energy: -91.969426 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -17.788 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: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -253.647569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.647569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.647569 (E_RNA) where: Base-Base interactions energy: -167.073 where: short stacking energy: -65.180 Base-Backbone interact. energy: -1.636 local terms energy: -84.938575 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -11.591 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: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -213.353538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.353538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.353538 (E_RNA) where: Base-Base interactions energy: -141.014 where: short stacking energy: -63.877 Base-Backbone interact. energy: -0.063 local terms energy: -72.276178 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -15.986 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: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -191.977860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.977860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.977860 (E_RNA) where: Base-Base interactions energy: -125.735 where: short stacking energy: -60.705 Base-Backbone interact. energy: -0.485 local terms energy: -65.757997 where: bonds (distance) C4'-P energy: -9.582 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -13.621 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: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -210.224766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.224766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.224766 (E_RNA) where: Base-Base interactions energy: -139.201 where: short stacking energy: -59.424 Base-Backbone interact. energy: 1.147 local terms energy: -72.541148 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -13.071 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -8.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -319.241009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.241009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.241009 (E_RNA) where: Base-Base interactions energy: -216.955 where: short stacking energy: -94.564 Base-Backbone interact. energy: -0.651 local terms energy: -101.635353 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -25.311 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: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -323.102710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.102710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.102710 (E_RNA) where: Base-Base interactions energy: -228.811 where: short stacking energy: -87.927 Base-Backbone interact. energy: -0.504 local terms energy: -93.787652 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -22.786 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: 3, replica: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -251.015112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.015112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.015112 (E_RNA) where: Base-Base interactions energy: -163.909 where: short stacking energy: -79.302 Base-Backbone interact. energy: -0.094 local terms energy: -87.012775 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -20.877 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: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -276.124487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.124487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.124487 (E_RNA) where: Base-Base interactions energy: -183.813 where: short stacking energy: -70.380 Base-Backbone interact. energy: -0.188 local terms energy: -92.123899 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -18.157 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: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -264.546801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.546801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.546801 (E_RNA) where: Base-Base interactions energy: -170.119 where: short stacking energy: -80.009 Base-Backbone interact. energy: -0.118 local terms energy: -94.309556 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -22.855 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: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -247.061164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.061164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.061164 (E_RNA) where: Base-Base interactions energy: -165.320 where: short stacking energy: -67.349 Base-Backbone interact. energy: -0.012 local terms energy: -81.729455 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -17.440 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: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -233.456987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.456987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.456987 (E_RNA) where: Base-Base interactions energy: -153.824 where: short stacking energy: -65.442 Base-Backbone interact. energy: -0.087 local terms energy: -81.013418 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -15.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -207.228655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.228655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.228655 (E_RNA) where: Base-Base interactions energy: -133.723 where: short stacking energy: -54.970 Base-Backbone interact. energy: -0.213 local terms energy: -73.292220 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -9.453 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: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -187.351461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.351461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.351461 (E_RNA) where: Base-Base interactions energy: -107.833 where: short stacking energy: -47.627 Base-Backbone interact. energy: -0.886 local terms energy: -78.632021 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -12.479 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: -15.119 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: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -184.565895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.565895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.565895 (E_RNA) where: Base-Base interactions energy: -115.331 where: short stacking energy: -48.837 Base-Backbone interact. energy: -0.696 local terms energy: -68.538948 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -9.206 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -10.619 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: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -322.553639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.553639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.553639 (E_RNA) where: Base-Base interactions energy: -219.957 where: short stacking energy: -98.460 Base-Backbone interact. energy: -1.271 local terms energy: -101.325115 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -26.617 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: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -311.583966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.583966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.583966 (E_RNA) where: Base-Base interactions energy: -217.840 where: short stacking energy: -80.379 Base-Backbone interact. energy: 0.707 local terms energy: -94.450949 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -23.902 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: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -243.125314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.125314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.125314 (E_RNA) where: Base-Base interactions energy: -164.057 where: short stacking energy: -77.578 Base-Backbone interact. energy: -0.260 local terms energy: -78.808270 where: bonds (distance) C4'-P energy: -9.879 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -20.145 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: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -260.007205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.007205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.007205 (E_RNA) where: Base-Base interactions energy: -168.811 where: short stacking energy: -79.962 Base-Backbone interact. energy: -0.024 local terms energy: -91.171791 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -15.162 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: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -255.873762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.873762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.873762 (E_RNA) where: Base-Base interactions energy: -177.862 where: short stacking energy: -79.230 Base-Backbone interact. energy: -0.051 local terms energy: -78.632487 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -15.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -267.844732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.844732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.844732 (E_RNA) where: Base-Base interactions energy: -186.284 where: short stacking energy: -81.640 Base-Backbone interact. energy: -0.398 local terms energy: -81.163441 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -22.028 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: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -242.086707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.086707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.086707 (E_RNA) where: Base-Base interactions energy: -165.873 where: short stacking energy: -76.076 Base-Backbone interact. energy: -0.115 local terms energy: -76.098029 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -15.714 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: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -230.975925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.975925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.975925 (E_RNA) where: Base-Base interactions energy: -153.850 where: short stacking energy: -65.422 Base-Backbone interact. energy: -0.185 local terms energy: -76.941253 where: bonds (distance) C4'-P energy: -9.715 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -16.987 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: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -222.756486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.756486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.756486 (E_RNA) where: Base-Base interactions energy: -162.483 where: short stacking energy: -70.305 Base-Backbone interact. energy: -0.718 local terms energy: -59.555283 where: bonds (distance) C4'-P energy: -9.015 bonds (distance) P-C4' energy: -10.501 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -15.687 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: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -183.306729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.306729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.306729 (E_RNA) where: Base-Base interactions energy: -128.025 where: short stacking energy: -53.446 Base-Backbone interact. energy: 0.124 local terms energy: -55.405497 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: -7.515 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: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -325.979323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.979323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.979323 (E_RNA) where: Base-Base interactions energy: -224.561 where: short stacking energy: -95.164 Base-Backbone interact. energy: -1.290 local terms energy: -100.128105 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -23.789 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: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -318.938729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.938729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.938729 (E_RNA) where: Base-Base interactions energy: -225.434 where: short stacking energy: -85.617 Base-Backbone interact. energy: -0.603 local terms energy: -92.900933 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -22.024 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: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -289.327744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.327744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.327744 (E_RNA) where: Base-Base interactions energy: -195.199 where: short stacking energy: -80.213 Base-Backbone interact. energy: -0.276 local terms energy: -93.967067 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -18.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -269.424907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.424907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.424907 (E_RNA) where: Base-Base interactions energy: -184.087 where: short stacking energy: -80.643 Base-Backbone interact. energy: -0.194 local terms energy: -85.216797 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -12.415 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -21.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -258.959320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.959320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.959320 (E_RNA) where: Base-Base interactions energy: -173.178 where: short stacking energy: -71.585 Base-Backbone interact. energy: -0.321 local terms energy: -87.080943 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -14.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.620 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -255.075655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.075655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.075655 (E_RNA) where: Base-Base interactions energy: -173.623 where: short stacking energy: -77.789 Base-Backbone interact. energy: -0.030 local terms energy: -81.696092 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -16.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -236.895140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.895140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.895140 (E_RNA) where: Base-Base interactions energy: -163.854 where: short stacking energy: -69.887 Base-Backbone interact. energy: -0.434 local terms energy: -72.606871 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -12.421 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -13.723 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: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -230.542916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.542916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.542916 (E_RNA) where: Base-Base interactions energy: -150.442 where: short stacking energy: -58.803 Base-Backbone interact. energy: -1.477 local terms energy: -78.624350 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -5.442 tors. eta vs tors. theta energy: -17.675 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: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -231.206639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.206639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.206639 (E_RNA) where: Base-Base interactions energy: -158.370 where: short stacking energy: -69.519 Base-Backbone interact. energy: -0.311 local terms energy: -72.625326 where: bonds (distance) C4'-P energy: -9.148 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -6.945 tors. eta vs tors. theta energy: -17.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -185.624290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.624290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.624290 (E_RNA) where: Base-Base interactions energy: -123.889 where: short stacking energy: -59.951 Base-Backbone interact. energy: -0.672 local terms energy: -61.426958 where: bonds (distance) C4'-P energy: -9.905 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -2.196 tors. eta vs tors. theta energy: -9.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -330.575522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.575522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.575522 (E_RNA) where: Base-Base interactions energy: -222.432 where: short stacking energy: -91.214 Base-Backbone interact. energy: -0.552 local terms energy: -107.591099 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -26.909 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: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -323.567257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.567257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.567257 (E_RNA) where: Base-Base interactions energy: -227.654 where: short stacking energy: -92.848 Base-Backbone interact. energy: -0.508 local terms energy: -95.405030 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -23.511 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: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -287.861294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.861294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.861294 (E_RNA) where: Base-Base interactions energy: -193.428 where: short stacking energy: -86.873 Base-Backbone interact. energy: -0.438 local terms energy: -94.431999 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -25.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -276.307720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.307720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.307720 (E_RNA) where: Base-Base interactions energy: -187.176 where: short stacking energy: -86.438 Base-Backbone interact. energy: -0.020 local terms energy: -89.111531 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -19.927 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: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -269.906798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.906798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.906798 (E_RNA) where: Base-Base interactions energy: -185.929 where: short stacking energy: -78.188 Base-Backbone interact. energy: -0.114 local terms energy: -84.644165 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -21.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -250.879163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.879163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.879163 (E_RNA) where: Base-Base interactions energy: -159.208 where: short stacking energy: -66.662 Base-Backbone interact. energy: -0.018 local terms energy: -92.159705 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -19.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -229.084400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.084400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.084400 (E_RNA) where: Base-Base interactions energy: -163.441 where: short stacking energy: -67.080 Base-Backbone interact. energy: -0.818 local terms energy: -64.825828 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -11.720 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: -11.020 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: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -227.279369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.279369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.279369 (E_RNA) where: Base-Base interactions energy: -153.286 where: short stacking energy: -70.184 Base-Backbone interact. energy: -0.120 local terms energy: -73.873502 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -14.483 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: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -211.571905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.571905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.571905 (E_RNA) where: Base-Base interactions energy: -138.172 where: short stacking energy: -66.055 Base-Backbone interact. energy: -0.136 local terms energy: -73.263516 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -12.973 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -12.801 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: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -188.731966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.731966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.731966 (E_RNA) where: Base-Base interactions energy: -120.851 where: short stacking energy: -54.602 Base-Backbone interact. energy: -0.256 local terms energy: -67.625155 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -12.265 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -9.404 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: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -320.632969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.632969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.632969 (E_RNA) where: Base-Base interactions energy: -230.889 where: short stacking energy: -84.562 Base-Backbone interact. energy: 0.998 local terms energy: -90.741761 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -19.567 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: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -314.624848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.624848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.624848 (E_RNA) where: Base-Base interactions energy: -218.565 where: short stacking energy: -83.954 Base-Backbone interact. energy: -0.039 local terms energy: -96.020620 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -24.440 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: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -281.630641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.630641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.630641 (E_RNA) where: Base-Base interactions energy: -194.509 where: short stacking energy: -74.009 Base-Backbone interact. energy: -0.602 local terms energy: -86.519879 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -15.806 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: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -257.396382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.396382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.396382 (E_RNA) where: Base-Base interactions energy: -169.494 where: short stacking energy: -74.388 Base-Backbone interact. energy: -0.477 local terms energy: -87.425207 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -18.777 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: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -262.588997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.588997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.588997 (E_RNA) where: Base-Base interactions energy: -176.167 where: short stacking energy: -79.312 Base-Backbone interact. energy: -0.290 local terms energy: -86.131431 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -21.421 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: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -241.269565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.269565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.269565 (E_RNA) where: Base-Base interactions energy: -156.926 where: short stacking energy: -71.828 Base-Backbone interact. energy: 0.204 local terms energy: -84.548253 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -15.158 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: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -245.343089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.343089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.343089 (E_RNA) where: Base-Base interactions energy: -162.290 where: short stacking energy: -66.855 Base-Backbone interact. energy: -0.484 local terms energy: -82.848614 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -14.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -231.843595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.843595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.843595 (E_RNA) where: Base-Base interactions energy: -156.762 where: short stacking energy: -55.237 Base-Backbone interact. energy: -0.527 local terms energy: -74.554848 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -11.822 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: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -209.186668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.186668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.186668 (E_RNA) where: Base-Base interactions energy: -140.178 where: short stacking energy: -60.166 Base-Backbone interact. energy: -0.192 local terms energy: -68.815875 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -10.645 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -14.782 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: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -213.050370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.050370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.050370 (E_RNA) where: Base-Base interactions energy: -140.949 where: short stacking energy: -54.986 Base-Backbone interact. energy: -0.261 local terms energy: -71.840882 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -9.021 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: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -312.110076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.110076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.110076 (E_RNA) where: Base-Base interactions energy: -218.231 where: short stacking energy: -83.555 Base-Backbone interact. energy: -0.458 local terms energy: -93.420869 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -24.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -312.933152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.933152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.933152 (E_RNA) where: Base-Base interactions energy: -208.014 where: short stacking energy: -85.028 Base-Backbone interact. energy: -2.254 local terms energy: -102.665906 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -23.218 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: 281 Temperature: 1.000000 Total energy: -273.421154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.421154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.421154 (E_RNA) where: Base-Base interactions energy: -188.300 where: short stacking energy: -75.267 Base-Backbone interact. energy: -0.116 local terms energy: -85.006057 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -16.148 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: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -269.183784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.183784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.183784 (E_RNA) where: Base-Base interactions energy: -182.576 where: short stacking energy: -74.566 Base-Backbone interact. energy: 0.025 local terms energy: -87.834972 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -23.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -250.213345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.213345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.213345 (E_RNA) where: Base-Base interactions energy: -162.927 where: short stacking energy: -72.789 Base-Backbone interact. energy: -0.151 local terms energy: -88.285274 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -14.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -230.219932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.219932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.219932 (E_RNA) where: Base-Base interactions energy: -150.230 where: short stacking energy: -69.143 Base-Backbone interact. energy: 1.950 local terms energy: -82.700342 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -10.994 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: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -237.537517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.537517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.537517 (E_RNA) where: Base-Base interactions energy: -165.183 where: short stacking energy: -75.314 Base-Backbone interact. energy: 0.267 local terms energy: -73.286680 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -15.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -233.378616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.378616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.378616 (E_RNA) where: Base-Base interactions energy: -149.052 where: short stacking energy: -65.204 Base-Backbone interact. energy: 0.507 local terms energy: -85.033784 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -14.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -220.972029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.972029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.972029 (E_RNA) where: Base-Base interactions energy: -151.419 where: short stacking energy: -67.695 Base-Backbone interact. energy: -0.093 local terms energy: -71.705608 where: bonds (distance) C4'-P energy: -6.450 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -16.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.246 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -182.660449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.660449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.660449 (E_RNA) where: Base-Base interactions energy: -115.146 where: short stacking energy: -51.154 Base-Backbone interact. energy: 0.635 local terms energy: -68.149215 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -7.121 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: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -320.785861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.785861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.785861 (E_RNA) where: Base-Base interactions energy: -223.081 where: short stacking energy: -97.707 Base-Backbone interact. energy: 1.639 local terms energy: -99.344293 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -23.996 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: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -330.217802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.217802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.217802 (E_RNA) where: Base-Base interactions energy: -226.452 where: short stacking energy: -87.568 Base-Backbone interact. energy: -0.223 local terms energy: -103.543051 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -26.779 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: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -301.569855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.569855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.569855 (E_RNA) where: Base-Base interactions energy: -210.558 where: short stacking energy: -83.349 Base-Backbone interact. energy: -0.065 local terms energy: -90.947817 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -11.661 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -25.167 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: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -287.087347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.087347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.087347 (E_RNA) where: Base-Base interactions energy: -195.447 where: short stacking energy: -84.011 Base-Backbone interact. energy: -0.881 local terms energy: -90.758863 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -21.120 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: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -254.292889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.292889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.292889 (E_RNA) where: Base-Base interactions energy: -171.300 where: short stacking energy: -69.794 Base-Backbone interact. energy: -0.235 local terms energy: -82.758669 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -12.455 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: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -235.105182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.105182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.105182 (E_RNA) where: Base-Base interactions energy: -152.054 where: short stacking energy: -67.584 Base-Backbone interact. energy: -0.015 local terms energy: -83.345279 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -17.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -240.490349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.490349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.490349 (E_RNA) where: Base-Base interactions energy: -153.303 where: short stacking energy: -63.015 Base-Backbone interact. energy: -0.898 local terms energy: -86.289609 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -16.299 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: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -231.820498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.820498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.820498 (E_RNA) where: Base-Base interactions energy: -158.642 where: short stacking energy: -65.509 Base-Backbone interact. energy: -0.146 local terms energy: -75.770367 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -10.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.737 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -213.237082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.237082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.237082 (E_RNA) where: Base-Base interactions energy: -148.003 where: short stacking energy: -70.087 Base-Backbone interact. energy: -0.300 local terms energy: -65.259989 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -8.658 flat angles P-C4'-P energy: -5.367 tors. eta vs tors. theta energy: -16.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -213.791076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.791076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.791076 (E_RNA) where: Base-Base interactions energy: -139.544 where: short stacking energy: -62.546 Base-Backbone interact. energy: -0.120 local terms energy: -74.127330 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -9.037 flat angles P-C4'-P energy: -14.129 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: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -321.599633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.599633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.599633 (E_RNA) where: Base-Base interactions energy: -221.955 where: short stacking energy: -95.593 Base-Backbone interact. energy: -0.700 local terms energy: -98.944612 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -25.065 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: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -313.683772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.683772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.683772 (E_RNA) where: Base-Base interactions energy: -217.298 where: short stacking energy: -95.106 Base-Backbone interact. energy: -0.348 local terms energy: -96.037227 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -21.539 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: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -318.587150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.587150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.587150 (E_RNA) where: Base-Base interactions energy: -221.316 where: short stacking energy: -99.866 Base-Backbone interact. energy: -0.573 local terms energy: -96.698441 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -13.774 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -27.337 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: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -258.350735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.350735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.350735 (E_RNA) where: Base-Base interactions energy: -169.085 where: short stacking energy: -83.537 Base-Backbone interact. energy: -1.067 local terms energy: -90.726435 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -18.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.527 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -261.282546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.282546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.282546 (E_RNA) where: Base-Base interactions energy: -165.911 where: short stacking energy: -79.859 Base-Backbone interact. energy: -0.176 local terms energy: -95.751120 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -24.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -275.692571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.692571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.692571 (E_RNA) where: Base-Base interactions energy: -178.710 where: short stacking energy: -87.132 Base-Backbone interact. energy: -0.154 local terms energy: -96.828872 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -24.394 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: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -225.779275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.779275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.779275 (E_RNA) where: Base-Base interactions energy: -147.258 where: short stacking energy: -59.024 Base-Backbone interact. energy: -0.188 local terms energy: -82.441966 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -14.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.109 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -204.942347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.942347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.942347 (E_RNA) where: Base-Base interactions energy: -134.419 where: short stacking energy: -43.491 Base-Backbone interact. energy: -0.245 local terms energy: -70.941712 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -3.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -222.337738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.337738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.337738 (E_RNA) where: Base-Base interactions energy: -156.236 where: short stacking energy: -71.956 Base-Backbone interact. energy: -0.200 local terms energy: -65.901456 where: bonds (distance) C4'-P energy: -11.284 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -3.344 tors. eta vs tors. theta energy: -16.573 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: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -198.992066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.992066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.992066 (E_RNA) where: Base-Base interactions energy: -136.099 where: short stacking energy: -57.111 Base-Backbone interact. energy: 0.635 local terms energy: -63.718845 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -11.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -319.150156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.150156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.150156 (E_RNA) where: Base-Base interactions energy: -218.644 where: short stacking energy: -90.994 Base-Backbone interact. energy: -0.135 local terms energy: -100.371641 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -25.842 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: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -307.693035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.693035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.693035 (E_RNA) where: Base-Base interactions energy: -211.868 where: short stacking energy: -83.855 Base-Backbone interact. energy: -0.363 local terms energy: -95.997932 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -24.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -315.183169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.183169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.183169 (E_RNA) where: Base-Base interactions energy: -217.409 where: short stacking energy: -90.034 Base-Backbone interact. energy: -0.844 local terms energy: -96.929766 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -24.410 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: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -272.753783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.753783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.753783 (E_RNA) where: Base-Base interactions energy: -172.881 where: short stacking energy: -76.839 Base-Backbone interact. energy: -0.117 local terms energy: -99.755941 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -21.447 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: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -263.216270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.216270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.216270 (E_RNA) where: Base-Base interactions energy: -169.748 where: short stacking energy: -72.660 Base-Backbone interact. energy: -0.075 local terms energy: -93.393455 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -20.685 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: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -247.545936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.545936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.545936 (E_RNA) where: Base-Base interactions energy: -168.653 where: short stacking energy: -70.034 Base-Backbone interact. energy: 0.054 local terms energy: -79.726520 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -16.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -237.153857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.153857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.153857 (E_RNA) where: Base-Base interactions energy: -153.799 where: short stacking energy: -67.621 Base-Backbone interact. energy: -0.222 local terms energy: -84.704124 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -15.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -203.076698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.076698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.076698 (E_RNA) where: Base-Base interactions energy: -128.520 where: short stacking energy: -56.469 Base-Backbone interact. energy: 0.263 local terms energy: -74.819656 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -14.331 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: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -235.567317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.567317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.567317 (E_RNA) where: Base-Base interactions energy: -149.229 where: short stacking energy: -71.317 Base-Backbone interact. energy: -0.198 local terms energy: -86.140506 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -22.217 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: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -209.912438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.912438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.912438 (E_RNA) where: Base-Base interactions energy: -141.356 where: short stacking energy: -55.144 Base-Backbone interact. energy: -0.729 local terms energy: -67.827066 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -9.837 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: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -304.193574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.193574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.193574 (E_RNA) where: Base-Base interactions energy: -218.820 where: short stacking energy: -79.006 Base-Backbone interact. energy: -0.850 local terms energy: -84.523639 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -16.657 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: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -318.627980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.627980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.627980 (E_RNA) where: Base-Base interactions energy: -220.492 where: short stacking energy: -87.507 Base-Backbone interact. energy: -0.770 local terms energy: -97.365938 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -23.727 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: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -299.109400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.109400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.109400 (E_RNA) where: Base-Base interactions energy: -209.347 where: short stacking energy: -87.354 Base-Backbone interact. energy: 0.091 local terms energy: -91.290240 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -21.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -258.551322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.551322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.551322 (E_RNA) where: Base-Base interactions energy: -168.403 where: short stacking energy: -75.711 Base-Backbone interact. energy: -0.174 local terms energy: -90.170319 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -17.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -263.825342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.825342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.825342 (E_RNA) where: Base-Base interactions energy: -173.277 where: short stacking energy: -70.113 Base-Backbone interact. energy: -0.348 local terms energy: -90.315551 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -22.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -225.711223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.711223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.711223 (E_RNA) where: Base-Base interactions energy: -152.389 where: short stacking energy: -67.878 Base-Backbone interact. energy: -0.048 local terms energy: -73.274148 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -13.435 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: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -241.615145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.615145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.615145 (E_RNA) where: Base-Base interactions energy: -159.830 where: short stacking energy: -69.994 Base-Backbone interact. energy: -1.163 local terms energy: -81.835553 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -19.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -239.775041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.775041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.775041 (E_RNA) where: Base-Base interactions energy: -158.921 where: short stacking energy: -69.606 Base-Backbone interact. energy: -0.726 local terms energy: -80.127797 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -15.640 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: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -215.614162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.614162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.614162 (E_RNA) where: Base-Base interactions energy: -152.217 where: short stacking energy: -60.946 Base-Backbone interact. energy: -0.136 local terms energy: -63.260752 where: bonds (distance) C4'-P energy: -4.919 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -15.378 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: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -214.523919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.523919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.523919 (E_RNA) where: Base-Base interactions energy: -139.571 where: short stacking energy: -59.464 Base-Backbone interact. energy: -0.628 local terms energy: -74.868356 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -11.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -326.494028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.494028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.494028 (E_RNA) where: Base-Base interactions energy: -223.399 where: short stacking energy: -93.386 Base-Backbone interact. energy: -1.350 local terms energy: -101.744733 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -13.254 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: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -308.718862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.718862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.718862 (E_RNA) where: Base-Base interactions energy: -213.570 where: short stacking energy: -89.725 Base-Backbone interact. energy: -1.281 local terms energy: -94.998875 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -23.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -252.748436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.748436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.748436 (E_RNA) where: Base-Base interactions energy: -168.402 where: short stacking energy: -63.747 Base-Backbone interact. energy: -0.172 local terms energy: -84.174295 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -14.785 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: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -285.275719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.275719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.275719 (E_RNA) where: Base-Base interactions energy: -192.978 where: short stacking energy: -71.812 Base-Backbone interact. energy: -0.654 local terms energy: -91.643686 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -17.319 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: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -249.123778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.123778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.123778 (E_RNA) where: Base-Base interactions energy: -161.687 where: short stacking energy: -79.349 Base-Backbone interact. energy: 0.125 local terms energy: -88.138717 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -23.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -215.967013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.967013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.967013 (E_RNA) where: Base-Base interactions energy: -140.997 where: short stacking energy: -71.279 Base-Backbone interact. energy: 0.647 local terms energy: -75.907199 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -16.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -237.049507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.049507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.049507 (E_RNA) where: Base-Base interactions energy: -163.872 where: short stacking energy: -67.189 Base-Backbone interact. energy: 1.266 local terms energy: -75.083569 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -15.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -222.433611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.433611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.433611 (E_RNA) where: Base-Base interactions energy: -145.110 where: short stacking energy: -65.192 Base-Backbone interact. energy: -0.369 local terms energy: -76.955077 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -13.095 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: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -221.954025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.954025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.954025 (E_RNA) where: Base-Base interactions energy: -148.067 where: short stacking energy: -60.420 Base-Backbone interact. energy: -0.175 local terms energy: -74.003501 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -14.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -219.508541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.508541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.508541 (E_RNA) where: Base-Base interactions energy: -152.314 where: short stacking energy: -69.168 Base-Backbone interact. energy: -0.592 local terms energy: -67.592800 where: bonds (distance) C4'-P energy: -9.143 bonds (distance) P-C4' energy: -13.551 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -15.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -325.735156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.735156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.735156 (E_RNA) where: Base-Base interactions energy: -229.056 where: short stacking energy: -93.923 Base-Backbone interact. energy: -0.396 local terms energy: -96.283364 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -25.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -278.137275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.137275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.137275 (E_RNA) where: Base-Base interactions energy: -192.344 where: short stacking energy: -78.826 Base-Backbone interact. energy: -0.280 local terms energy: -86.526453 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -21.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -258.360866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.360866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.360866 (E_RNA) where: Base-Base interactions energy: -167.581 where: short stacking energy: -73.765 Base-Backbone interact. energy: 0.283 local terms energy: -91.062443 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -11.784 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: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -255.848332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.848332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.848332 (E_RNA) where: Base-Base interactions energy: -171.018 where: short stacking energy: -73.494 Base-Backbone interact. energy: -0.158 local terms energy: -85.232096 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -15.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -263.886536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.886536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.886536 (E_RNA) where: Base-Base interactions energy: -183.783 where: short stacking energy: -88.697 Base-Backbone interact. energy: -0.402 local terms energy: -79.701853 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -5.550 tors. eta vs tors. theta energy: -19.180 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: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -252.699077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.699077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.699077 (E_RNA) where: Base-Base interactions energy: -162.845 where: short stacking energy: -75.558 Base-Backbone interact. energy: -0.163 local terms energy: -90.965867 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -20.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -226.715456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.715456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.715456 (E_RNA) where: Base-Base interactions energy: -156.171 where: short stacking energy: -65.908 Base-Backbone interact. energy: 0.619 local terms energy: -71.933261 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -5.730 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: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -228.072001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.072001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.072001 (E_RNA) where: Base-Base interactions energy: -149.623 where: short stacking energy: -65.576 Base-Backbone interact. energy: -0.769 local terms energy: -78.863843 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -14.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -203.686055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.686055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.686055 (E_RNA) where: Base-Base interactions energy: -137.949 where: short stacking energy: -60.068 Base-Backbone interact. energy: 0.008 local terms energy: -65.744947 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -5.871 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: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -223.125498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.125498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.125498 (E_RNA) where: Base-Base interactions energy: -146.883 where: short stacking energy: -66.838 Base-Backbone interact. energy: -0.001 local terms energy: -76.242127 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -17.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -288.711396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.711396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.711396 (E_RNA) where: Base-Base interactions energy: -193.697 where: short stacking energy: -78.781 Base-Backbone interact. energy: -0.120 local terms energy: -94.895117 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -19.892 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: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -316.332714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.332714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.332714 (E_RNA) where: Base-Base interactions energy: -220.934 where: short stacking energy: -92.606 Base-Backbone interact. energy: -0.841 local terms energy: -94.557303 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -25.869 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: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -276.819403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.819403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.819403 (E_RNA) where: Base-Base interactions energy: -184.026 where: short stacking energy: -85.370 Base-Backbone interact. energy: 0.481 local terms energy: -93.274937 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -20.447 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: 288 Temperature: 1.050000 Total energy: -252.049655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.049655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.049655 (E_RNA) where: Base-Base interactions energy: -167.173 where: short stacking energy: -64.803 Base-Backbone interact. energy: -1.152 local terms energy: -83.865589 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -18.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -251.685587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.685587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.685587 (E_RNA) where: Base-Base interactions energy: -166.665 where: short stacking energy: -71.274 Base-Backbone interact. energy: -0.191 local terms energy: -85.654696 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -15.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -254.240714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.240714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.240714 (E_RNA) where: Base-Base interactions energy: -160.716 where: short stacking energy: -76.312 Base-Backbone interact. energy: -0.608 local terms energy: -94.016429 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -20.475 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: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -248.789287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.789287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.789287 (E_RNA) where: Base-Base interactions energy: -176.850 where: short stacking energy: -76.067 Base-Backbone interact. energy: -0.708 local terms energy: -71.555504 where: bonds (distance) C4'-P energy: -8.090 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -16.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -226.611373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.611373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.611373 (E_RNA) where: Base-Base interactions energy: -150.087 where: short stacking energy: -65.546 Base-Backbone interact. energy: -0.138 local terms energy: -81.251709 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -12.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.866 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -231.771351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.771351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.771351 (E_RNA) where: Base-Base interactions energy: -162.451 where: short stacking energy: -74.882 Base-Backbone interact. energy: -0.885 local terms energy: -68.921486 where: bonds (distance) C4'-P energy: -7.701 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -6.310 tors. eta vs tors. theta energy: -17.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -199.204462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.204462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.204462 (E_RNA) where: Base-Base interactions energy: -140.267 where: short stacking energy: -56.570 Base-Backbone interact. energy: 0.839 local terms energy: -59.933846 where: bonds (distance) C4'-P energy: -11.347 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -10.318 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -5.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -270.185375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.185375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.185375 (E_RNA) where: Base-Base interactions energy: -170.548 where: short stacking energy: -77.693 Base-Backbone interact. energy: -0.007 local terms energy: -99.683973 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -310.946088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.946088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.946088 (E_RNA) where: Base-Base interactions energy: -217.572 where: short stacking energy: -91.922 Base-Backbone interact. energy: -0.621 local terms energy: -92.752316 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -26.288 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: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -268.279390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.279390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.279390 (E_RNA) where: Base-Base interactions energy: -174.493 where: short stacking energy: -83.552 Base-Backbone interact. energy: 0.278 local terms energy: -95.852103 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -23.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.788 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -268.509015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.509015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.509015 (E_RNA) where: Base-Base interactions energy: -179.164 where: short stacking energy: -84.627 Base-Backbone interact. energy: 0.093 local terms energy: -89.437874 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -21.913 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: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -223.716119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.716119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.716119 (E_RNA) where: Base-Base interactions energy: -146.495 where: short stacking energy: -56.921 Base-Backbone interact. energy: -0.324 local terms energy: -76.897561 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -13.268 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: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -248.512014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.512014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.512014 (E_RNA) where: Base-Base interactions energy: -168.105 where: short stacking energy: -79.413 Base-Backbone interact. energy: 0.238 local terms energy: -80.644607 where: bonds (distance) C4'-P energy: -10.381 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -17.781 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: 289 Temperature: 1.200000 Total energy: -248.702074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.702074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.702074 (E_RNA) where: Base-Base interactions energy: -164.515 where: short stacking energy: -73.443 Base-Backbone interact. energy: -0.701 local terms energy: -83.485493 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -19.933 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: 289 Temperature: 1.250000 Total energy: -231.914869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.914869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.914869 (E_RNA) where: Base-Base interactions energy: -159.320 where: short stacking energy: -68.273 Base-Backbone interact. energy: -0.339 local terms energy: -74.759887 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -12.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.504 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -217.928647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.928647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.928647 (E_RNA) where: Base-Base interactions energy: -140.533 where: short stacking energy: -55.909 Base-Backbone interact. energy: -0.263 local terms energy: -79.365643 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: -11.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.233 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -196.039064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.039064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.039064 (E_RNA) where: Base-Base interactions energy: -128.719 where: short stacking energy: -55.202 Base-Backbone interact. energy: -0.212 local terms energy: -67.108103 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -11.475 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -8.452 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: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -325.871716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.871716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.871716 (E_RNA) where: Base-Base interactions energy: -224.535 where: short stacking energy: -94.331 Base-Backbone interact. energy: -0.090 local terms energy: -101.246192 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -27.369 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: 290 Temperature: 0.950000 Total energy: -270.656298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.656298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.656298 (E_RNA) where: Base-Base interactions energy: -178.949 where: short stacking energy: -84.976 Base-Backbone interact. energy: -0.003 local terms energy: -91.703983 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -21.984 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: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -281.566449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.566449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.566449 (E_RNA) where: Base-Base interactions energy: -189.409 where: short stacking energy: -87.136 Base-Backbone interact. energy: -0.107 local terms energy: -92.408494 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -23.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -266.605695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.605695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.605695 (E_RNA) where: Base-Base interactions energy: -176.579 where: short stacking energy: -73.879 Base-Backbone interact. energy: -0.279 local terms energy: -89.855397 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -19.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -249.115491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.115491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.115491 (E_RNA) where: Base-Base interactions energy: -159.321 where: short stacking energy: -72.401 Base-Backbone interact. energy: -0.068 local terms energy: -90.163048 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -19.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -245.214242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.214242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.214242 (E_RNA) where: Base-Base interactions energy: -162.608 where: short stacking energy: -71.000 Base-Backbone interact. energy: -0.446 local terms energy: -82.159821 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -17.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -236.302088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.302088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.302088 (E_RNA) where: Base-Base interactions energy: -156.105 where: short stacking energy: -67.609 Base-Backbone interact. energy: -0.599 local terms energy: -80.944836 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -16.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -233.289701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.289701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.289701 (E_RNA) where: Base-Base interactions energy: -149.673 where: short stacking energy: -72.020 Base-Backbone interact. energy: -0.398 local terms energy: -83.219021 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -15.263 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: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -224.907332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.907332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.907332 (E_RNA) where: Base-Base interactions energy: -147.819 where: short stacking energy: -60.095 Base-Backbone interact. energy: -0.341 local terms energy: -77.265354 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -12.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -229.222208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.222208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.222208 (E_RNA) where: Base-Base interactions energy: -149.006 where: short stacking energy: -58.679 Base-Backbone interact. energy: -0.377 local terms energy: -79.839617 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -15.391 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: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -326.038389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.038389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.038389 (E_RNA) where: Base-Base interactions energy: -226.026 where: short stacking energy: -91.059 Base-Backbone interact. energy: -0.710 local terms energy: -99.302379 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -28.172 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: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -285.077898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.077898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.077898 (E_RNA) where: Base-Base interactions energy: -197.916 where: short stacking energy: -89.811 Base-Backbone interact. energy: -0.073 local terms energy: -87.262182 where: bonds (distance) C4'-P energy: -11.830 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -22.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -281.564229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.564229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.564229 (E_RNA) where: Base-Base interactions energy: -191.263 where: short stacking energy: -76.460 Base-Backbone interact. energy: 0.660 local terms energy: -91.426421 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -20.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -256.018086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.018086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.018086 (E_RNA) where: Base-Base interactions energy: -170.038 where: short stacking energy: -74.196 Base-Backbone interact. energy: -0.484 local terms energy: -85.496091 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -12.138 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: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -240.573818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.573818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.573818 (E_RNA) where: Base-Base interactions energy: -160.864 where: short stacking energy: -72.053 Base-Backbone interact. energy: -0.008 local terms energy: -80.383124 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -18.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -234.976461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.976461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.976461 (E_RNA) where: Base-Base interactions energy: -158.983 where: short stacking energy: -70.163 Base-Backbone interact. energy: -0.912 local terms energy: -75.081115 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -4.031 tors. eta vs tors. theta energy: -15.346 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: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -248.004188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.004188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.004188 (E_RNA) where: Base-Base interactions energy: -174.154 where: short stacking energy: -66.371 Base-Backbone interact. energy: -0.302 local terms energy: -74.675959 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -14.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -242.850914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.850914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.850914 (E_RNA) where: Base-Base interactions energy: -162.885 where: short stacking energy: -58.405 Base-Backbone interact. energy: -0.012 local terms energy: -79.953216 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -10.648 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: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -243.282655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.282655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.282655 (E_RNA) where: Base-Base interactions energy: -166.170 where: short stacking energy: -68.906 Base-Backbone interact. energy: -0.284 local terms energy: -76.829319 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -12.439 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: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -220.684683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.684683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.684683 (E_RNA) where: Base-Base interactions energy: -150.056 where: short stacking energy: -60.239 Base-Backbone interact. energy: -0.472 local terms energy: -72.361001 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -11.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.204 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -331.847138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.847138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.847138 (E_RNA) where: Base-Base interactions energy: -234.394 where: short stacking energy: -88.954 Base-Backbone interact. energy: -0.437 local terms energy: -97.015707 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -26.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -281.249956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.249956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.249956 (E_RNA) where: Base-Base interactions energy: -191.449 where: short stacking energy: -69.290 Base-Backbone interact. energy: -1.719 local terms energy: -88.081934 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -18.489 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: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -261.055737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.055737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.055737 (E_RNA) where: Base-Base interactions energy: -168.232 where: short stacking energy: -75.072 Base-Backbone interact. energy: -0.159 local terms energy: -92.664340 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -18.421 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: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -279.648421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.648421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.648421 (E_RNA) where: Base-Base interactions energy: -188.749 where: short stacking energy: -71.771 Base-Backbone interact. energy: -0.057 local terms energy: -90.842674 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -20.076 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: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -246.174759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.174759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.174759 (E_RNA) where: Base-Base interactions energy: -163.530 where: short stacking energy: -71.023 Base-Backbone interact. energy: -0.172 local terms energy: -83.880759 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -19.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -235.084128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.084128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.084128 (E_RNA) where: Base-Base interactions energy: -155.459 where: short stacking energy: -69.829 Base-Backbone interact. energy: -0.893 local terms energy: -78.732517 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -17.023 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: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -257.577169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.577169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.577169 (E_RNA) where: Base-Base interactions energy: -175.604 where: short stacking energy: -69.956 Base-Backbone interact. energy: -0.177 local terms energy: -81.796723 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -17.318 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: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -231.390296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.390296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.390296 (E_RNA) where: Base-Base interactions energy: -152.014 where: short stacking energy: -65.156 Base-Backbone interact. energy: -1.116 local terms energy: -79.216864 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -15.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -233.964129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.964129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.964129 (E_RNA) where: Base-Base interactions energy: -156.092 where: short stacking energy: -72.506 Base-Backbone interact. energy: -0.093 local terms energy: -78.007932 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -1.868 tors. eta vs tors. theta energy: -17.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -223.821733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.821733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.821733 (E_RNA) where: Base-Base interactions energy: -150.315 where: short stacking energy: -61.597 Base-Backbone interact. energy: -0.683 local terms energy: -72.824348 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -14.147 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: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -341.030918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.030918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.030918 (E_RNA) where: Base-Base interactions energy: -233.289 where: short stacking energy: -92.657 Base-Backbone interact. energy: -0.690 local terms energy: -107.050991 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -18.752 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: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -278.048832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.048832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.048832 (E_RNA) where: Base-Base interactions energy: -187.486 where: short stacking energy: -80.787 Base-Backbone interact. energy: -0.858 local terms energy: -90.312863 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -17.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -288.528966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.528966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.528966 (E_RNA) where: Base-Base interactions energy: -203.405 where: short stacking energy: -77.406 Base-Backbone interact. energy: -0.247 local terms energy: -86.777673 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -19.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.900 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -263.733137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.733137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.733137 (E_RNA) where: Base-Base interactions energy: -173.094 where: short stacking energy: -80.910 Base-Backbone interact. energy: -0.792 local terms energy: -89.900574 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -19.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -264.703603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.703603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.703603 (E_RNA) where: Base-Base interactions energy: -173.483 where: short stacking energy: -84.970 Base-Backbone interact. energy: -0.618 local terms energy: -90.603166 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -9.770 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: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -255.240627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.240627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.240627 (E_RNA) where: Base-Base interactions energy: -166.236 where: short stacking energy: -77.971 Base-Backbone interact. energy: -0.606 local terms energy: -88.398051 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -18.705 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: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -228.537879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.537879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.537879 (E_RNA) where: Base-Base interactions energy: -145.098 where: short stacking energy: -69.069 Base-Backbone interact. energy: -0.381 local terms energy: -83.058933 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -18.543 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: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -240.122164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.122164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.122164 (E_RNA) where: Base-Base interactions energy: -162.134 where: short stacking energy: -64.715 Base-Backbone interact. energy: -1.011 local terms energy: -76.977353 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -15.233 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: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -200.216044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.216044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.216044 (E_RNA) where: Base-Base interactions energy: -127.218 where: short stacking energy: -50.562 Base-Backbone interact. energy: -0.264 local terms energy: -72.734496 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -11.657 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -10.734 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: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -174.135737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.135737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.135737 (E_RNA) where: Base-Base interactions energy: -100.967 where: short stacking energy: -42.411 Base-Backbone interact. energy: -0.817 local terms energy: -72.352133 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -5.467 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: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -344.448353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.448353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.448353 (E_RNA) where: Base-Base interactions energy: -236.009 where: short stacking energy: -91.981 Base-Backbone interact. energy: -1.161 local terms energy: -107.278731 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -28.528 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: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -290.757938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.757938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.757938 (E_RNA) where: Base-Base interactions energy: -200.558 where: short stacking energy: -82.556 Base-Backbone interact. energy: -0.005 local terms energy: -90.195035 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -22.209 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: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -261.996244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.996244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.996244 (E_RNA) where: Base-Base interactions energy: -170.472 where: short stacking energy: -85.371 Base-Backbone interact. energy: -0.020 local terms energy: -93.595579 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -24.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.091 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -272.825240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.825240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.825240 (E_RNA) where: Base-Base interactions energy: -185.853 where: short stacking energy: -80.795 Base-Backbone interact. energy: -0.809 local terms energy: -87.440579 where: bonds (distance) C4'-P energy: -12.254 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -20.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -248.243039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.243039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.243039 (E_RNA) where: Base-Base interactions energy: -164.839 where: short stacking energy: -82.262 Base-Backbone interact. energy: -0.039 local terms energy: -84.830251 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -23.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -257.333978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.333978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.333978 (E_RNA) where: Base-Base interactions energy: -171.509 where: short stacking energy: -90.371 Base-Backbone interact. energy: -0.002 local terms energy: -85.822884 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -23.827 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: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -244.692258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.692258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.692258 (E_RNA) where: Base-Base interactions energy: -168.936 where: short stacking energy: -76.488 Base-Backbone interact. energy: -0.267 local terms energy: -75.564202 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -13.030 flat angles C4'-P-C4' energy: -13.570 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -14.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -232.107470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.107470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.107470 (E_RNA) where: Base-Base interactions energy: -151.408 where: short stacking energy: -61.657 Base-Backbone interact. energy: -0.185 local terms energy: -81.589459 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -16.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -213.937948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.937948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.937948 (E_RNA) where: Base-Base interactions energy: -147.545 where: short stacking energy: -72.009 Base-Backbone interact. energy: -0.036 local terms energy: -68.040107 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -14.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -197.163619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.163619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.163619 (E_RNA) where: Base-Base interactions energy: -126.232 where: short stacking energy: -48.688 Base-Backbone interact. energy: -1.509 local terms energy: -69.530975 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -12.287 flat angles P-C4'-P energy: -5.530 tors. eta vs tors. theta energy: -7.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -344.330451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.330451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.330451 (E_RNA) where: Base-Base interactions energy: -238.468 where: short stacking energy: -92.322 Base-Backbone interact. energy: -0.573 local terms energy: -105.288699 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -28.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -286.130714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.130714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.130714 (E_RNA) where: Base-Base interactions energy: -194.167 where: short stacking energy: -81.964 Base-Backbone interact. energy: 0.731 local terms energy: -93.698280 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -19.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -269.372654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.372654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.372654 (E_RNA) where: Base-Base interactions energy: -182.536 where: short stacking energy: -86.629 Base-Backbone interact. energy: -0.678 local terms energy: -86.443920 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -22.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -252.082828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.082828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.082828 (E_RNA) where: Base-Base interactions energy: -163.792 where: short stacking energy: -79.144 Base-Backbone interact. energy: -0.122 local terms energy: -88.219463 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -18.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -251.671465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.671465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.671465 (E_RNA) where: Base-Base interactions energy: -169.286 where: short stacking energy: -76.768 Base-Backbone interact. energy: -0.007 local terms energy: -82.379308 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -18.380 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: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -238.007294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.007294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.007294 (E_RNA) where: Base-Base interactions energy: -167.771 where: short stacking energy: -71.738 Base-Backbone interact. energy: -0.241 local terms energy: -69.994972 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -11.537 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -15.726 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: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -236.650647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.650647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.650647 (E_RNA) where: Base-Base interactions energy: -160.855 where: short stacking energy: -68.847 Base-Backbone interact. energy: -0.369 local terms energy: -75.426463 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -13.913 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: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -212.305378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.305378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.305378 (E_RNA) where: Base-Base interactions energy: -146.860 where: short stacking energy: -67.579 Base-Backbone interact. energy: -0.315 local terms energy: -65.130258 where: bonds (distance) C4'-P energy: -9.112 bonds (distance) P-C4' energy: -11.680 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -16.942 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: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -212.480161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.480161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.480161 (E_RNA) where: Base-Base interactions energy: -137.379 where: short stacking energy: -59.053 Base-Backbone interact. energy: 2.061 local terms energy: -77.595426 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -16.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -209.238470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.238470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.238470 (E_RNA) where: Base-Base interactions energy: -138.897 where: short stacking energy: -54.870 Base-Backbone interact. energy: -0.173 local terms energy: -70.168261 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -1.901 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: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -334.491539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.491539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.491539 (E_RNA) where: Base-Base interactions energy: -234.901 where: short stacking energy: -96.674 Base-Backbone interact. energy: -0.853 local terms energy: -99.416274 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -14.470 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: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -289.674394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.674394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.674394 (E_RNA) where: Base-Base interactions energy: -189.457 where: short stacking energy: -92.918 Base-Backbone interact. energy: -0.405 local terms energy: -99.812473 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -23.084 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: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -251.403353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.403353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.403353 (E_RNA) where: Base-Base interactions energy: -168.202 where: short stacking energy: -78.133 Base-Backbone interact. energy: -0.096 local terms energy: -83.334118 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -14.266 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -20.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -266.990295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.990295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.990295 (E_RNA) where: Base-Base interactions energy: -177.247 where: short stacking energy: -89.482 Base-Backbone interact. energy: -0.035 local terms energy: -92.028975 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -25.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.321 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -265.985038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.985038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.985038 (E_RNA) where: Base-Base interactions energy: -177.431 where: short stacking energy: -80.105 Base-Backbone interact. energy: -0.088 local terms energy: -88.465643 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -23.149 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: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -244.443290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.443290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.443290 (E_RNA) where: Base-Base interactions energy: -167.274 where: short stacking energy: -81.560 Base-Backbone interact. energy: -0.018 local terms energy: -77.332818 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -17.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -240.432069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.432069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.432069 (E_RNA) where: Base-Base interactions energy: -156.332 where: short stacking energy: -69.099 Base-Backbone interact. energy: -0.491 local terms energy: -83.608702 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -13.868 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: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -223.721046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.721046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.721046 (E_RNA) where: Base-Base interactions energy: -147.722 where: short stacking energy: -58.094 Base-Backbone interact. energy: -0.382 local terms energy: -75.617408 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -11.836 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -13.411 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: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -210.431757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.431757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.431757 (E_RNA) where: Base-Base interactions energy: -128.831 where: short stacking energy: -57.203 Base-Backbone interact. energy: 0.895 local terms energy: -82.495538 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -12.797 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: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -214.885458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.885458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.885458 (E_RNA) where: Base-Base interactions energy: -151.845 where: short stacking energy: -60.907 Base-Backbone interact. energy: -1.087 local terms energy: -62.419544 where: bonds (distance) C4'-P energy: -6.267 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -10.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -324.695975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.695975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.695975 (E_RNA) where: Base-Base interactions energy: -227.114 where: short stacking energy: -84.485 Base-Backbone interact. energy: -0.534 local terms energy: -97.366918 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -21.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -278.852889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.852889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.852889 (E_RNA) where: Base-Base interactions energy: -178.659 where: short stacking energy: -75.155 Base-Backbone interact. energy: -0.454 local terms energy: -99.936232 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -23.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -276.481116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.481116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.481116 (E_RNA) where: Base-Base interactions energy: -174.911 where: short stacking energy: -88.057 Base-Backbone interact. energy: -0.349 local terms energy: -101.220320 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -26.380 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: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -275.974580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.974580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.974580 (E_RNA) where: Base-Base interactions energy: -179.962 where: short stacking energy: -86.032 Base-Backbone interact. energy: -0.243 local terms energy: -96.201682 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -24.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -251.818476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.818476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.818476 (E_RNA) where: Base-Base interactions energy: -167.141 where: short stacking energy: -76.680 Base-Backbone interact. energy: -0.216 local terms energy: -84.970691 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -17.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -244.178912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.178912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.178912 (E_RNA) where: Base-Base interactions energy: -164.981 where: short stacking energy: -74.652 Base-Backbone interact. energy: -0.027 local terms energy: -79.849663 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -6.445 tors. eta vs tors. theta energy: -16.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -228.026422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.026422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.026422 (E_RNA) where: Base-Base interactions energy: -147.561 where: short stacking energy: -65.604 Base-Backbone interact. energy: -0.552 local terms energy: -80.049544 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -10.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -225.797912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.797912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.797912 (E_RNA) where: Base-Base interactions energy: -139.911 where: short stacking energy: -60.518 Base-Backbone interact. energy: 0.044 local terms energy: -85.931581 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -14.575 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: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -221.768765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.768765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.768765 (E_RNA) where: Base-Base interactions energy: -150.363 where: short stacking energy: -61.264 Base-Backbone interact. energy: -0.962 local terms energy: -71.493764 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: 0.363 tors. eta vs tors. theta energy: -16.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -210.812438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.812438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.812438 (E_RNA) where: Base-Base interactions energy: -135.777 where: short stacking energy: -54.355 Base-Backbone interact. energy: -0.198 local terms energy: -76.224107 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -13.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -332.303982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.303982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.303982 (E_RNA) where: Base-Base interactions energy: -228.737 where: short stacking energy: -95.103 Base-Backbone interact. energy: -1.120 local terms energy: -102.447232 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -27.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -291.327730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.327730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.327730 (E_RNA) where: Base-Base interactions energy: -199.021 where: short stacking energy: -82.275 Base-Backbone interact. energy: -0.034 local terms energy: -92.442563 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -20.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -256.805825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.805825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.805825 (E_RNA) where: Base-Base interactions energy: -163.639 where: short stacking energy: -66.654 Base-Backbone interact. energy: -0.108 local terms energy: -94.921646 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -18.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.863 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -270.501245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.501245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.501245 (E_RNA) where: Base-Base interactions energy: -176.631 where: short stacking energy: -88.345 Base-Backbone interact. energy: -0.001 local terms energy: -94.342451 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -27.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -237.319576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.319576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.319576 (E_RNA) where: Base-Base interactions energy: -145.817 where: short stacking energy: -59.792 Base-Backbone interact. energy: -1.018 local terms energy: -91.040383 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -9.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -245.022497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.022497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.022497 (E_RNA) where: Base-Base interactions energy: -163.491 where: short stacking energy: -79.869 Base-Backbone interact. energy: -0.008 local terms energy: -81.833799 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -12.794 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -17.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -249.986614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.986614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.986614 (E_RNA) where: Base-Base interactions energy: -156.022 where: short stacking energy: -76.572 Base-Backbone interact. energy: -0.042 local terms energy: -93.922807 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -19.104 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: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -226.247539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.247539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.247539 (E_RNA) where: Base-Base interactions energy: -147.118 where: short stacking energy: -72.361 Base-Backbone interact. energy: -0.050 local terms energy: -79.079287 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -14.827 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: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -221.758863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.758863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.758863 (E_RNA) where: Base-Base interactions energy: -148.111 where: short stacking energy: -60.910 Base-Backbone interact. energy: -0.095 local terms energy: -73.552580 where: bonds (distance) C4'-P energy: -11.822 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -14.338 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: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -194.474077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.474077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.474077 (E_RNA) where: Base-Base interactions energy: -116.552 where: short stacking energy: -50.005 Base-Backbone interact. energy: -0.046 local terms energy: -77.875962 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -16.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -319.713544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.713544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.713544 (E_RNA) where: Base-Base interactions energy: -224.933 where: short stacking energy: -90.086 Base-Backbone interact. energy: -1.131 local terms energy: -93.648943 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -24.386 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: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -286.163369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.163369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.163369 (E_RNA) where: Base-Base interactions energy: -191.395 where: short stacking energy: -84.953 Base-Backbone interact. energy: -0.416 local terms energy: -94.369140 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -20.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -270.115324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.115324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.115324 (E_RNA) where: Base-Base interactions energy: -177.615 where: short stacking energy: -81.577 Base-Backbone interact. energy: -0.130 local terms energy: -92.418190 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -20.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -261.798222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.798222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.798222 (E_RNA) where: Base-Base interactions energy: -172.524 where: short stacking energy: -78.445 Base-Backbone interact. energy: -0.001 local terms energy: -89.272887 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -20.778 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: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -252.944192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.944192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.944192 (E_RNA) where: Base-Base interactions energy: -167.252 where: short stacking energy: -69.916 Base-Backbone interact. energy: -0.205 local terms energy: -85.487586 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -14.180 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: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -244.545692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.545692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.545692 (E_RNA) where: Base-Base interactions energy: -171.235 where: short stacking energy: -72.466 Base-Backbone interact. energy: -1.937 local terms energy: -71.533995 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -7.966 tors. eta vs tors. theta energy: -19.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -250.503143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.503143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.503143 (E_RNA) where: Base-Base interactions energy: -168.883 where: short stacking energy: -74.707 Base-Backbone interact. energy: -0.123 local terms energy: -81.497083 where: bonds (distance) C4'-P energy: -9.391 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -23.286 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: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -241.247657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.247657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.247657 (E_RNA) where: Base-Base interactions energy: -153.467 where: short stacking energy: -72.074 Base-Backbone interact. energy: -0.112 local terms energy: -87.815677 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -16.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -207.625207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.625207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.625207 (E_RNA) where: Base-Base interactions energy: -130.905 where: short stacking energy: -57.284 Base-Backbone interact. energy: -0.292 local terms energy: -77.976647 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -9.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -218.381853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.381853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.381853 (E_RNA) where: Base-Base interactions energy: -145.375 where: short stacking energy: -54.508 Base-Backbone interact. energy: -0.049 local terms energy: -72.958644 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -14.653 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: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -336.868955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.868955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.868955 (E_RNA) where: Base-Base interactions energy: -236.180 where: short stacking energy: -97.768 Base-Backbone interact. energy: -0.844 local terms energy: -99.844899 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -24.507 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: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -277.024735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.024735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.024735 (E_RNA) where: Base-Base interactions energy: -187.337 where: short stacking energy: -77.880 Base-Backbone interact. energy: -0.367 local terms energy: -89.320445 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -21.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -280.206352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.206352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.206352 (E_RNA) where: Base-Base interactions energy: -198.536 where: short stacking energy: -92.268 Base-Backbone interact. energy: -0.003 local terms energy: -81.666896 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -24.865 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: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -257.896529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.896529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.896529 (E_RNA) where: Base-Base interactions energy: -165.285 where: short stacking energy: -79.177 Base-Backbone interact. energy: -0.001 local terms energy: -96.071838 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -24.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.462 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -251.130572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.130572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.130572 (E_RNA) where: Base-Base interactions energy: -162.008 where: short stacking energy: -70.985 Base-Backbone interact. energy: -0.575 local terms energy: -88.600201 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -15.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -241.265726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.265726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.265726 (E_RNA) where: Base-Base interactions energy: -163.497 where: short stacking energy: -68.089 Base-Backbone interact. energy: -0.213 local terms energy: -77.554954 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -14.843 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: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -235.243658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.243658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.243658 (E_RNA) where: Base-Base interactions energy: -154.541 where: short stacking energy: -66.297 Base-Backbone interact. energy: -0.237 local terms energy: -83.913939 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -21.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.449 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -235.854584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.854584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.854584 (E_RNA) where: Base-Base interactions energy: -151.306 where: short stacking energy: -68.384 Base-Backbone interact. energy: -0.567 local terms energy: -84.940485 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -17.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -198.548145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.548145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.548145 (E_RNA) where: Base-Base interactions energy: -129.007 where: short stacking energy: -55.718 Base-Backbone interact. energy: -0.285 local terms energy: -70.137984 where: bonds (distance) C4'-P energy: -11.922 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -12.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -227.732864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.732864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.732864 (E_RNA) where: Base-Base interactions energy: -146.814 where: short stacking energy: -65.680 Base-Backbone interact. energy: -0.282 local terms energy: -80.636835 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -15.084 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: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -318.909934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.909934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.909934 (E_RNA) where: Base-Base interactions energy: -222.130 where: short stacking energy: -86.639 Base-Backbone interact. energy: -0.908 local terms energy: -96.393916 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -25.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -280.484690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.484690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.484690 (E_RNA) where: Base-Base interactions energy: -198.764 where: short stacking energy: -87.408 Base-Backbone interact. energy: -0.042 local terms energy: -81.751442 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: -19.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -278.068051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.068051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.068051 (E_RNA) where: Base-Base interactions energy: -188.786 where: short stacking energy: -90.500 Base-Backbone interact. energy: -0.049 local terms energy: -89.232418 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -25.073 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: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -263.494024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.494024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.494024 (E_RNA) where: Base-Base interactions energy: -173.333 where: short stacking energy: -69.218 Base-Backbone interact. energy: -0.176 local terms energy: -90.007362 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -17.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -254.620730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.620730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.620730 (E_RNA) where: Base-Base interactions energy: -166.916 where: short stacking energy: -75.685 Base-Backbone interact. energy: -0.805 local terms energy: -88.790001 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -20.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.890 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -235.188878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.188878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.188878 (E_RNA) where: Base-Base interactions energy: -155.883 where: short stacking energy: -71.361 Base-Backbone interact. energy: -0.042 local terms energy: -79.989088 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -15.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -229.776089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.776089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.776089 (E_RNA) where: Base-Base interactions energy: -158.739 where: short stacking energy: -69.139 Base-Backbone interact. energy: -1.440 local terms energy: -70.338934 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -10.226 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -10.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -194.346147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.346147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.346147 (E_RNA) where: Base-Base interactions energy: -123.698 where: short stacking energy: -60.764 Base-Backbone interact. energy: -0.449 local terms energy: -71.764833 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -8.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.566 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -226.392277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.392277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.392277 (E_RNA) where: Base-Base interactions energy: -144.774 where: short stacking energy: -60.507 Base-Backbone interact. energy: -0.060 local terms energy: -81.567464 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -16.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -201.052601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.052601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.052601 (E_RNA) where: Base-Base interactions energy: -127.379 where: short stacking energy: -54.596 Base-Backbone interact. energy: -0.185 local terms energy: -73.803593 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -12.599 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -9.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -313.143829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.143829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.143829 (E_RNA) where: Base-Base interactions energy: -218.372 where: short stacking energy: -88.248 Base-Backbone interact. energy: -0.172 local terms energy: -95.515986 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -21.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -272.118931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.118931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.118931 (E_RNA) where: Base-Base interactions energy: -178.950 where: short stacking energy: -89.483 Base-Backbone interact. energy: -0.501 local terms energy: -92.976342 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -24.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -269.705441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.705441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.705441 (E_RNA) where: Base-Base interactions energy: -176.514 where: short stacking energy: -90.578 Base-Backbone interact. energy: -0.012 local terms energy: -93.180200 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -23.651 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: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -267.070132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.070132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.070132 (E_RNA) where: Base-Base interactions energy: -186.100 where: short stacking energy: -71.249 Base-Backbone interact. energy: -0.311 local terms energy: -80.658721 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -14.538 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: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -246.559586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.559586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.559586 (E_RNA) where: Base-Base interactions energy: -175.478 where: short stacking energy: -71.447 Base-Backbone interact. energy: 0.943 local terms energy: -75.678281 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -16.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.654 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -243.644989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.644989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.644989 (E_RNA) where: Base-Base interactions energy: -157.002 where: short stacking energy: -70.857 Base-Backbone interact. energy: 0.252 local terms energy: -86.895317 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -17.847 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: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -190.073189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.073189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.073189 (E_RNA) where: Base-Base interactions energy: -126.346 where: short stacking energy: -51.712 Base-Backbone interact. energy: -0.106 local terms energy: -63.939895 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -5.015 tors. eta vs tors. theta energy: -6.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -222.053891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.053891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.053891 (E_RNA) where: Base-Base interactions energy: -154.166 where: short stacking energy: -63.576 Base-Backbone interact. energy: -0.631 local terms energy: -67.569396 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -8.864 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: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -201.595192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.595192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.595192 (E_RNA) where: Base-Base interactions energy: -127.657 where: short stacking energy: -62.818 Base-Backbone interact. energy: 0.924 local terms energy: -74.862075 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -12.951 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -14.034 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: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -190.954487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.954487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.954487 (E_RNA) where: Base-Base interactions energy: -119.750 where: short stacking energy: -45.691 Base-Backbone interact. energy: -0.217 local terms energy: -70.987344 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -6.529 tors. eta vs tors. theta energy: -9.292 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: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -323.692259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.692259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.692259 (E_RNA) where: Base-Base interactions energy: -219.943 where: short stacking energy: -96.293 Base-Backbone interact. energy: -0.123 local terms energy: -103.947035 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -266.163787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.163787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.163787 (E_RNA) where: Base-Base interactions energy: -176.697 where: short stacking energy: -70.177 Base-Backbone interact. energy: 2.332 local terms energy: -91.798658 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -17.596 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: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -261.799587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.799587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.799587 (E_RNA) where: Base-Base interactions energy: -168.755 where: short stacking energy: -75.017 Base-Backbone interact. energy: -0.847 local terms energy: -92.355242 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -21.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -270.103581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.103581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.103581 (E_RNA) where: Base-Base interactions energy: -178.383 where: short stacking energy: -84.588 Base-Backbone interact. energy: -0.961 local terms energy: -90.759516 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -21.690 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: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -267.242364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.242364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.242364 (E_RNA) where: Base-Base interactions energy: -176.282 where: short stacking energy: -74.194 Base-Backbone interact. energy: -0.411 local terms energy: -90.659823 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -20.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -241.539933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.539933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.539933 (E_RNA) where: Base-Base interactions energy: -159.596 where: short stacking energy: -70.169 Base-Backbone interact. energy: -0.127 local terms energy: -81.816930 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -18.574 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: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -199.152138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.152138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.152138 (E_RNA) where: Base-Base interactions energy: -118.947 where: short stacking energy: -54.579 Base-Backbone interact. energy: -0.211 local terms energy: -79.994040 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -12.080 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: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -209.775948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.775948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.775948 (E_RNA) where: Base-Base interactions energy: -134.943 where: short stacking energy: -48.797 Base-Backbone interact. energy: 0.134 local terms energy: -74.967479 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -11.194 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: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -226.043123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.043123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.043123 (E_RNA) where: Base-Base interactions energy: -153.121 where: short stacking energy: -65.735 Base-Backbone interact. energy: 1.033 local terms energy: -73.999717 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -10.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -191.548232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.548232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.548232 (E_RNA) where: Base-Base interactions energy: -123.952 where: short stacking energy: -47.682 Base-Backbone interact. energy: -0.245 local terms energy: -67.351223 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -8.141 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: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -323.205202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.205202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.205202 (E_RNA) where: Base-Base interactions energy: -219.280 where: short stacking energy: -97.802 Base-Backbone interact. energy: -0.209 local terms energy: -106.290716 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -27.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.574 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -275.222234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.222234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.222234 (E_RNA) where: Base-Base interactions energy: -181.583 where: short stacking energy: -90.736 Base-Backbone interact. energy: -0.103 local terms energy: -93.704149 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -22.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -264.254214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.254214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.254214 (E_RNA) where: Base-Base interactions energy: -183.530 where: short stacking energy: -74.558 Base-Backbone interact. energy: -0.573 local terms energy: -80.151192 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -6.915 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: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -272.081571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.081571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.081571 (E_RNA) where: Base-Base interactions energy: -176.972 where: short stacking energy: -73.374 Base-Backbone interact. energy: -1.999 local terms energy: -93.110059 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -16.241 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: 5, replica: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -267.720525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.720525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.720525 (E_RNA) where: Base-Base interactions energy: -169.698 where: short stacking energy: -83.598 Base-Backbone interact. energy: -1.519 local terms energy: -96.502911 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -19.902 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: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -254.399595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.399595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.399595 (E_RNA) where: Base-Base interactions energy: -166.820 where: short stacking energy: -77.524 Base-Backbone interact. energy: 0.542 local terms energy: -88.121247 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -23.956 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: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -241.069937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.069937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.069937 (E_RNA) where: Base-Base interactions energy: -162.392 where: short stacking energy: -61.004 Base-Backbone interact. energy: 0.078 local terms energy: -78.755063 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -11.161 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: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -221.544692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.544692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.544692 (E_RNA) where: Base-Base interactions energy: -150.058 where: short stacking energy: -64.381 Base-Backbone interact. energy: -0.809 local terms energy: -71.173118 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -12.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -225.498687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.498687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.498687 (E_RNA) where: Base-Base interactions energy: -155.794 where: short stacking energy: -67.316 Base-Backbone interact. energy: -0.140 local terms energy: -70.061802 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -10.695 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -14.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -201.513085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.513085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.513085 (E_RNA) where: Base-Base interactions energy: -133.147 where: short stacking energy: -57.390 Base-Backbone interact. energy: -0.165 local terms energy: -68.201508 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -9.445 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: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -312.365982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.365982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.365982 (E_RNA) where: Base-Base interactions energy: -211.624 where: short stacking energy: -88.384 Base-Backbone interact. energy: -0.091 local terms energy: -100.651159 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -27.974 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: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -274.403712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.403712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.403712 (E_RNA) where: Base-Base interactions energy: -176.732 where: short stacking energy: -95.002 Base-Backbone interact. energy: -0.001 local terms energy: -97.670960 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -25.613 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: 305 Temperature: 1.000000 Total energy: -264.085651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.085651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.085651 (E_RNA) where: Base-Base interactions energy: -179.388 where: short stacking energy: -66.678 Base-Backbone interact. energy: -0.655 local terms energy: -84.082623 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -15.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -266.744443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.744443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.744443 (E_RNA) where: Base-Base interactions energy: -175.831 where: short stacking energy: -85.022 Base-Backbone interact. energy: -0.028 local terms energy: -90.885847 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -23.322 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: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -251.944844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.944844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.944844 (E_RNA) where: Base-Base interactions energy: -165.205 where: short stacking energy: -74.977 Base-Backbone interact. energy: -0.534 local terms energy: -87.348246 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -19.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -253.030377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.030377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.030377 (E_RNA) where: Base-Base interactions energy: -157.675 where: short stacking energy: -71.031 Base-Backbone interact. energy: 0.564 local terms energy: -95.919474 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -18.894 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: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -228.040028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.040028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.040028 (E_RNA) where: Base-Base interactions energy: -155.361 where: short stacking energy: -68.224 Base-Backbone interact. energy: -0.289 local terms energy: -72.390367 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -12.061 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: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -223.036295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.036295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.036295 (E_RNA) where: Base-Base interactions energy: -144.317 where: short stacking energy: -52.708 Base-Backbone interact. energy: -0.454 local terms energy: -81.676182 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -11.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.410 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -221.963197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.963197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.963197 (E_RNA) where: Base-Base interactions energy: -148.085 where: short stacking energy: -58.661 Base-Backbone interact. energy: 0.088 local terms energy: -73.965734 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -7.192 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: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -195.603531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.603531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.603531 (E_RNA) where: Base-Base interactions energy: -130.631 where: short stacking energy: -51.284 Base-Backbone interact. energy: -0.201 local terms energy: -65.203454 where: bonds (distance) C4'-P energy: -6.768 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -9.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -284.663514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.663514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.663514 (E_RNA) where: Base-Base interactions energy: -185.801 where: short stacking energy: -90.403 Base-Backbone interact. energy: -0.082 local terms energy: -99.315630 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -17.066 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: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -309.549163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.549163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.549163 (E_RNA) where: Base-Base interactions energy: -217.367 where: short stacking energy: -92.446 Base-Backbone interact. energy: -0.114 local terms energy: -92.067874 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -24.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -259.936188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.936188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.936188 (E_RNA) where: Base-Base interactions energy: -171.442 where: short stacking energy: -80.406 Base-Backbone interact. energy: 0.006 local terms energy: -88.499707 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -18.657 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: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -253.401677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.401677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.401677 (E_RNA) where: Base-Base interactions energy: -169.693 where: short stacking energy: -82.448 Base-Backbone interact. energy: -0.007 local terms energy: -86.352790 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.651 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -240.464523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.464523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.464523 (E_RNA) where: Base-Base interactions energy: -157.294 where: short stacking energy: -68.162 Base-Backbone interact. energy: -0.448 local terms energy: -82.722645 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -14.075 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: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -250.227740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.227740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.227740 (E_RNA) where: Base-Base interactions energy: -167.930 where: short stacking energy: -74.740 Base-Backbone interact. energy: -0.049 local terms energy: -82.248070 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -18.486 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: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -242.352073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.352073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.352073 (E_RNA) where: Base-Base interactions energy: -152.991 where: short stacking energy: -68.597 Base-Backbone interact. energy: -0.645 local terms energy: -88.715155 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -17.964 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: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -218.215603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.215603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.215603 (E_RNA) where: Base-Base interactions energy: -146.901 where: short stacking energy: -68.168 Base-Backbone interact. energy: 1.214 local terms energy: -72.528825 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -10.172 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: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -226.628361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.628361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.628361 (E_RNA) where: Base-Base interactions energy: -146.562 where: short stacking energy: -62.469 Base-Backbone interact. energy: -1.157 local terms energy: -81.091259 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -12.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.182 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -217.877364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.877364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.877364 (E_RNA) where: Base-Base interactions energy: -142.344 where: short stacking energy: -65.265 Base-Backbone interact. energy: -0.232 local terms energy: -76.643941 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -13.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -279.013451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.013451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.013451 (E_RNA) where: Base-Base interactions energy: -183.240 where: short stacking energy: -85.536 Base-Backbone interact. energy: -0.362 local terms energy: -96.198187 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -19.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -301.590468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.590468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.590468 (E_RNA) where: Base-Base interactions energy: -205.369 where: short stacking energy: -88.528 Base-Backbone interact. energy: 0.135 local terms energy: -96.356604 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -24.761 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: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -268.737392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.737392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.737392 (E_RNA) where: Base-Base interactions energy: -176.733 where: short stacking energy: -80.278 Base-Backbone interact. energy: -0.847 local terms energy: -91.430705 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -20.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -253.572385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.572385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.572385 (E_RNA) where: Base-Base interactions energy: -166.648 where: short stacking energy: -78.347 Base-Backbone interact. energy: -0.743 local terms energy: -86.181657 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -22.006 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: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -240.965170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.965170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.965170 (E_RNA) where: Base-Base interactions energy: -158.454 where: short stacking energy: -71.756 Base-Backbone interact. energy: -0.328 local terms energy: -82.183389 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -14.121 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: 307 Temperature: 1.150000 Total energy: -253.299278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.299278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.299278 (E_RNA) where: Base-Base interactions energy: -164.146 where: short stacking energy: -70.706 Base-Backbone interact. energy: -1.243 local terms energy: -87.909414 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -19.804 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: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -238.234871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.234871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.234871 (E_RNA) where: Base-Base interactions energy: -169.053 where: short stacking energy: -64.478 Base-Backbone interact. energy: -0.212 local terms energy: -73.367139 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -11.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.397 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -217.711055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.711055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.711055 (E_RNA) where: Base-Base interactions energy: -148.589 where: short stacking energy: -69.338 Base-Backbone interact. energy: -0.443 local terms energy: -68.932072 where: bonds (distance) C4'-P energy: -12.406 bonds (distance) P-C4' energy: -11.835 flat angles C4'-P-C4' energy: -13.210 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -16.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -219.566855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.566855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.566855 (E_RNA) where: Base-Base interactions energy: -148.082 where: short stacking energy: -59.165 Base-Backbone interact. energy: -0.245 local terms energy: -73.326725 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -7.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.087 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -209.466195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.466195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.466195 (E_RNA) where: Base-Base interactions energy: -144.966 where: short stacking energy: -57.910 Base-Backbone interact. energy: -0.288 local terms energy: -64.452967 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -2.243 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -10.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -317.007669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.007669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.007669 (E_RNA) where: Base-Base interactions energy: -216.713 where: short stacking energy: -94.994 Base-Backbone interact. energy: -0.299 local terms energy: -99.995626 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -27.760 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: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -273.978426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.978426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.978426 (E_RNA) where: Base-Base interactions energy: -178.995 where: short stacking energy: -85.405 Base-Backbone interact. energy: -0.177 local terms energy: -94.807076 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -24.036 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: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -289.773405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.773405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.773405 (E_RNA) where: Base-Base interactions energy: -193.614 where: short stacking energy: -76.415 Base-Backbone interact. energy: -0.721 local terms energy: -95.999420 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -20.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -256.750206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.750206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.750206 (E_RNA) where: Base-Base interactions energy: -169.271 where: short stacking energy: -75.453 Base-Backbone interact. energy: -0.443 local terms energy: -87.036186 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -12.184 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: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -263.879965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.879965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.879965 (E_RNA) where: Base-Base interactions energy: -171.839 where: short stacking energy: -81.781 Base-Backbone interact. energy: -0.036 local terms energy: -92.291050 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -19.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -245.963081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.963081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.963081 (E_RNA) where: Base-Base interactions energy: -162.867 where: short stacking energy: -61.974 Base-Backbone interact. energy: -0.068 local terms energy: -83.027903 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -14.379 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: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -229.555184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.555184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.555184 (E_RNA) where: Base-Base interactions energy: -147.460 where: short stacking energy: -61.993 Base-Backbone interact. energy: -0.124 local terms energy: -83.136266 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -13.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -220.347766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.347766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.347766 (E_RNA) where: Base-Base interactions energy: -139.754 where: short stacking energy: -62.110 Base-Backbone interact. energy: -0.198 local terms energy: -82.655847 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -13.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.259 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -219.706826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.706826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.706826 (E_RNA) where: Base-Base interactions energy: -149.174 where: short stacking energy: -66.407 Base-Backbone interact. energy: -0.181 local terms energy: -71.235562 where: bonds (distance) C4'-P energy: -12.407 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -14.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -220.089828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.089828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.089828 (E_RNA) where: Base-Base interactions energy: -140.149 where: short stacking energy: -57.390 Base-Backbone interact. energy: -0.513 local terms energy: -79.456310 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -10.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -317.183667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.183667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.183667 (E_RNA) where: Base-Base interactions energy: -215.688 where: short stacking energy: -93.514 Base-Backbone interact. energy: 0.034 local terms energy: -101.529427 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -23.864 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: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -290.382471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.382471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.382471 (E_RNA) where: Base-Base interactions energy: -196.164 where: short stacking energy: -82.357 Base-Backbone interact. energy: -0.553 local terms energy: -94.349627 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -19.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -271.699377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.699377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.699377 (E_RNA) where: Base-Base interactions energy: -177.241 where: short stacking energy: -82.198 Base-Backbone interact. energy: -0.074 local terms energy: -94.950756 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -20.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -266.462645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.462645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.462645 (E_RNA) where: Base-Base interactions energy: -166.769 where: short stacking energy: -76.489 Base-Backbone interact. energy: -0.019 local terms energy: -100.283316 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -25.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -250.769019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.769019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.769019 (E_RNA) where: Base-Base interactions energy: -172.294 where: short stacking energy: -79.754 Base-Backbone interact. energy: -0.070 local terms energy: -78.493761 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -15.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -239.469895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.469895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.469895 (E_RNA) where: Base-Base interactions energy: -158.687 where: short stacking energy: -64.689 Base-Backbone interact. energy: -0.276 local terms energy: -80.506149 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -14.815 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: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -233.871802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.871802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.871802 (E_RNA) where: Base-Base interactions energy: -155.768 where: short stacking energy: -70.176 Base-Backbone interact. energy: -1.283 local terms energy: -76.820463 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -17.738 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: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -232.643209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.643209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.643209 (E_RNA) where: Base-Base interactions energy: -155.538 where: short stacking energy: -63.565 Base-Backbone interact. energy: -0.631 local terms energy: -77.014412 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -15.532 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: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -210.400725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.400725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.400725 (E_RNA) where: Base-Base interactions energy: -140.606 where: short stacking energy: -51.093 Base-Backbone interact. energy: -1.077 local terms energy: -71.989269 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -12.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.271 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -225.240664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.240664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.240664 (E_RNA) where: Base-Base interactions energy: -143.982 where: short stacking energy: -65.521 Base-Backbone interact. energy: -0.105 local terms energy: -81.153949 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -12.258 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: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -314.759625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.759625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.759625 (E_RNA) where: Base-Base interactions energy: -212.164 where: short stacking energy: -86.633 Base-Backbone interact. energy: -0.585 local terms energy: -102.010381 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -22.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -275.567418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.567418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.567418 (E_RNA) where: Base-Base interactions energy: -191.241 where: short stacking energy: -84.536 Base-Backbone interact. energy: -0.573 local terms energy: -83.753330 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -18.681 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: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -261.826166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.826166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.826166 (E_RNA) where: Base-Base interactions energy: -177.187 where: short stacking energy: -85.321 Base-Backbone interact. energy: -0.001 local terms energy: -84.761112 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -20.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -259.492698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.492698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.492698 (E_RNA) where: Base-Base interactions energy: -164.903 where: short stacking energy: -76.670 Base-Backbone interact. energy: -0.460 local terms energy: -94.489375 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -244.866149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.866149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.866149 (E_RNA) where: Base-Base interactions energy: -168.584 where: short stacking energy: -62.542 Base-Backbone interact. energy: 0.492 local terms energy: -76.774082 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -10.028 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: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -248.136764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.136764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.136764 (E_RNA) where: Base-Base interactions energy: -166.234 where: short stacking energy: -77.107 Base-Backbone interact. energy: -0.191 local terms energy: -81.711581 where: bonds (distance) C4'-P energy: -10.325 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -20.163 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: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -223.612243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.612243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.612243 (E_RNA) where: Base-Base interactions energy: -145.053 where: short stacking energy: -59.311 Base-Backbone interact. energy: 0.578 local terms energy: -79.137888 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -9.443 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: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -234.558502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.558502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.558502 (E_RNA) where: Base-Base interactions energy: -159.355 where: short stacking energy: -66.655 Base-Backbone interact. energy: -0.498 local terms energy: -74.764145 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -12.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -222.731372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.731372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.731372 (E_RNA) where: Base-Base interactions energy: -142.677 where: short stacking energy: -65.176 Base-Backbone interact. energy: -0.200 local terms energy: -80.132308 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -15.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -170.664911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.664911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.664911 (E_RNA) where: Base-Base interactions energy: -107.273 where: short stacking energy: -37.683 Base-Backbone interact. energy: -0.455 local terms energy: -65.181215 where: bonds (distance) C4'-P energy: -9.969 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -1.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.243 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -313.654337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.654337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.654337 (E_RNA) where: Base-Base interactions energy: -211.511 where: short stacking energy: -80.461 Base-Backbone interact. energy: -0.423 local terms energy: -101.720073 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -24.574 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: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -276.961847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.961847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.961847 (E_RNA) where: Base-Base interactions energy: -184.905 where: short stacking energy: -89.964 Base-Backbone interact. energy: -0.604 local terms energy: -91.452864 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -25.806 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: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -281.613130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.613130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.613130 (E_RNA) where: Base-Base interactions energy: -187.573 where: short stacking energy: -77.099 Base-Backbone interact. energy: -0.018 local terms energy: -94.022004 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -22.195 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: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -249.074065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.074065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.074065 (E_RNA) where: Base-Base interactions energy: -164.866 where: short stacking energy: -70.119 Base-Backbone interact. energy: -0.622 local terms energy: -84.354358 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -13.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -263.050348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.050348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.050348 (E_RNA) where: Base-Base interactions energy: -175.436 where: short stacking energy: -77.368 Base-Backbone interact. energy: -0.080 local terms energy: -88.707670 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -19.179 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: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -251.799974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.799974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.799974 (E_RNA) where: Base-Base interactions energy: -170.286 where: short stacking energy: -71.870 Base-Backbone interact. energy: -0.512 local terms energy: -82.487269 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -10.776 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -17.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -235.528388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.528388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.528388 (E_RNA) where: Base-Base interactions energy: -160.267 where: short stacking energy: -70.581 Base-Backbone interact. energy: -0.132 local terms energy: -75.129547 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -10.209 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -19.823 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: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -229.261163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.261163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.261163 (E_RNA) where: Base-Base interactions energy: -148.715 where: short stacking energy: -68.151 Base-Backbone interact. energy: -0.132 local terms energy: -80.413797 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -15.998 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: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -205.412103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.412103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.412103 (E_RNA) where: Base-Base interactions energy: -136.504 where: short stacking energy: -62.100 Base-Backbone interact. energy: -0.250 local terms energy: -68.657588 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -6.064 tors. eta vs tors. theta energy: -11.981 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: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -177.151622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.151622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.151622 (E_RNA) where: Base-Base interactions energy: -119.619 where: short stacking energy: -51.764 Base-Backbone interact. energy: -0.056 local terms energy: -61.124530 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -12.970 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -7.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.648 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -315.192447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.192447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.192447 (E_RNA) where: Base-Base interactions energy: -217.353 where: short stacking energy: -83.476 Base-Backbone interact. energy: -0.454 local terms energy: -97.385921 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -20.974 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: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -272.981475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.981475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.981475 (E_RNA) where: Base-Base interactions energy: -181.540 where: short stacking energy: -86.202 Base-Backbone interact. energy: -0.152 local terms energy: -93.131771 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -19.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.842 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -290.688787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.688787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.688787 (E_RNA) where: Base-Base interactions energy: -204.300 where: short stacking energy: -79.874 Base-Backbone interact. energy: -0.165 local terms energy: -86.222974 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -16.657 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: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -247.185330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.185330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.185330 (E_RNA) where: Base-Base interactions energy: -172.079 where: short stacking energy: -72.053 Base-Backbone interact. energy: -0.007 local terms energy: -75.098620 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -16.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -257.101736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.101736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.101736 (E_RNA) where: Base-Base interactions energy: -175.237 where: short stacking energy: -78.169 Base-Backbone interact. energy: -0.206 local terms energy: -81.863961 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -19.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -257.681558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.681558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.681558 (E_RNA) where: Base-Base interactions energy: -172.730 where: short stacking energy: -85.583 Base-Backbone interact. energy: -0.216 local terms energy: -84.813600 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -17.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -221.220644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.220644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.220644 (E_RNA) where: Base-Base interactions energy: -143.943 where: short stacking energy: -61.839 Base-Backbone interact. energy: -0.612 local terms energy: -76.672118 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -12.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -236.106160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.106160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.106160 (E_RNA) where: Base-Base interactions energy: -149.190 where: short stacking energy: -68.151 Base-Backbone interact. energy: -0.062 local terms energy: -86.853647 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -21.075 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: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -224.176063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.176063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.176063 (E_RNA) where: Base-Base interactions energy: -146.411 where: short stacking energy: -63.874 Base-Backbone interact. energy: -0.155 local terms energy: -77.692497 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: -15.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -192.591015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.591015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.591015 (E_RNA) where: Base-Base interactions energy: -131.360 where: short stacking energy: -53.772 Base-Backbone interact. energy: 0.489 local terms energy: -61.719957 where: bonds (distance) C4'-P energy: -9.943 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -9.242 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: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -322.644287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.644287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.644287 (E_RNA) where: Base-Base interactions energy: -224.852 where: short stacking energy: -95.031 Base-Backbone interact. energy: -0.635 local terms energy: -97.157523 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -26.575 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: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -280.257335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.257335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.257335 (E_RNA) where: Base-Base interactions energy: -191.811 where: short stacking energy: -77.719 Base-Backbone interact. energy: -0.827 local terms energy: -87.786345 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -19.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -272.749016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.749016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.749016 (E_RNA) where: Base-Base interactions energy: -179.716 where: short stacking energy: -78.579 Base-Backbone interact. energy: -0.438 local terms energy: -95.919800 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -18.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.325 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -254.232935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.232935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.232935 (E_RNA) where: Base-Base interactions energy: -166.979 where: short stacking energy: -69.144 Base-Backbone interact. energy: -0.052 local terms energy: -87.201530 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -17.272 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: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -281.183438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.183438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.183438 (E_RNA) where: Base-Base interactions energy: -189.492 where: short stacking energy: -80.278 Base-Backbone interact. energy: -0.360 local terms energy: -91.332051 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -21.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -258.782076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.782076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.782076 (E_RNA) where: Base-Base interactions energy: -159.386 where: short stacking energy: -68.695 Base-Backbone interact. energy: -0.003 local terms energy: -99.486747 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -20.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -245.620764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.620764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.620764 (E_RNA) where: Base-Base interactions energy: -164.804 where: short stacking energy: -72.116 Base-Backbone interact. energy: -0.312 local terms energy: -83.474673 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -18.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.970 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -236.142237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.142237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.142237 (E_RNA) where: Base-Base interactions energy: -152.907 where: short stacking energy: -63.947 Base-Backbone interact. energy: -0.106 local terms energy: -83.129381 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -19.626 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: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -201.372680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.372680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.372680 (E_RNA) where: Base-Base interactions energy: -135.773 where: short stacking energy: -61.993 Base-Backbone interact. energy: -0.107 local terms energy: -65.531614 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -13.972 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -11.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -218.924199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.924199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.924199 (E_RNA) where: Base-Base interactions energy: -146.028 where: short stacking energy: -60.994 Base-Backbone interact. energy: 1.038 local terms energy: -73.934465 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -13.550 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: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -327.583645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.583645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.583645 (E_RNA) where: Base-Base interactions energy: -226.302 where: short stacking energy: -99.557 Base-Backbone interact. energy: -1.093 local terms energy: -100.189460 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -26.052 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: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -265.736605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.736605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.736605 (E_RNA) where: Base-Base interactions energy: -173.759 where: short stacking energy: -82.992 Base-Backbone interact. energy: -0.596 local terms energy: -91.605294 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -18.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -259.487417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.487417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.487417 (E_RNA) where: Base-Base interactions energy: -170.198 where: short stacking energy: -74.874 Base-Backbone interact. energy: 0.449 local terms energy: -89.737647 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -14.544 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: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -274.166612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.166612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.166612 (E_RNA) where: Base-Base interactions energy: -181.752 where: short stacking energy: -93.200 Base-Backbone interact. energy: -0.306 local terms energy: -92.729088 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -26.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -260.036316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.036316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.036316 (E_RNA) where: Base-Base interactions energy: -168.157 where: short stacking energy: -73.926 Base-Backbone interact. energy: -0.243 local terms energy: -91.636645 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -19.149 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: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -276.658435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.658435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.658435 (E_RNA) where: Base-Base interactions energy: -193.085 where: short stacking energy: -79.361 Base-Backbone interact. energy: 0.224 local terms energy: -83.797109 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -17.826 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: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -218.058423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.058423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.058423 (E_RNA) where: Base-Base interactions energy: -137.507 where: short stacking energy: -55.301 Base-Backbone interact. energy: 0.138 local terms energy: -82.363429 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -12.529 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: 1.674 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -236.788098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.788098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.788098 (E_RNA) where: Base-Base interactions energy: -153.689 where: short stacking energy: -63.603 Base-Backbone interact. energy: -0.696 local terms energy: -82.403782 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -15.516 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: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -210.151576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.151576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.151576 (E_RNA) where: Base-Base interactions energy: -136.661 where: short stacking energy: -62.222 Base-Backbone interact. energy: -0.403 local terms energy: -73.088040 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -8.915 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: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -200.743753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.743753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.743753 (E_RNA) where: Base-Base interactions energy: -133.175 where: short stacking energy: -51.417 Base-Backbone interact. energy: -0.070 local terms energy: -67.498687 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -7.754 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: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -312.464994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.464994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.464994 (E_RNA) where: Base-Base interactions energy: -214.947 where: short stacking energy: -85.987 Base-Backbone interact. energy: 0.644 local terms energy: -98.161712 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -23.076 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: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -272.677994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.677994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.677994 (E_RNA) where: Base-Base interactions energy: -186.201 where: short stacking energy: -81.919 Base-Backbone interact. energy: -0.707 local terms energy: -85.898588 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -18.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -264.928121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.928121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.928121 (E_RNA) where: Base-Base interactions energy: -167.368 where: short stacking energy: -73.876 Base-Backbone interact. energy: -0.155 local terms energy: -97.404383 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -20.550 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: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -252.017074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.017074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.017074 (E_RNA) where: Base-Base interactions energy: -164.618 where: short stacking energy: -76.912 Base-Backbone interact. energy: -0.245 local terms energy: -89.476698 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -17.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.323 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -261.000089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.000089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.000089 (E_RNA) where: Base-Base interactions energy: -169.651 where: short stacking energy: -73.804 Base-Backbone interact. energy: -0.258 local terms energy: -91.293278 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -21.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -262.110030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.110030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.110030 (E_RNA) where: Base-Base interactions energy: -172.515 where: short stacking energy: -73.691 Base-Backbone interact. energy: -0.078 local terms energy: -89.657344 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -10.908 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: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -204.462400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.462400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.462400 (E_RNA) where: Base-Base interactions energy: -129.585 where: short stacking energy: -59.673 Base-Backbone interact. energy: -0.292 local terms energy: -74.676014 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -5.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -215.165996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.165996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.165996 (E_RNA) where: Base-Base interactions energy: -135.484 where: short stacking energy: -55.235 Base-Backbone interact. energy: -0.509 local terms energy: -79.173232 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -10.969 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: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -233.756251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.756251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.756251 (E_RNA) where: Base-Base interactions energy: -157.689 where: short stacking energy: -73.296 Base-Backbone interact. energy: -0.478 local terms energy: -77.000730 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -10.388 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: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -192.791806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.791806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.791806 (E_RNA) where: Base-Base interactions energy: -122.337 where: short stacking energy: -52.513 Base-Backbone interact. energy: 2.993 local terms energy: -73.447686 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -11.119 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: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -312.041900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.041900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.041900 (E_RNA) where: Base-Base interactions energy: -212.433 where: short stacking energy: -95.893 Base-Backbone interact. energy: -0.707 local terms energy: -98.902028 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -20.797 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: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -280.239152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.239152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.239152 (E_RNA) where: Base-Base interactions energy: -192.151 where: short stacking energy: -80.694 Base-Backbone interact. energy: -0.020 local terms energy: -88.646252 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -19.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -260.397078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.397078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.397078 (E_RNA) where: Base-Base interactions energy: -171.907 where: short stacking energy: -83.383 Base-Backbone interact. energy: -0.700 local terms energy: -87.925970 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -19.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -255.312517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.312517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.312517 (E_RNA) where: Base-Base interactions energy: -166.176 where: short stacking energy: -78.333 Base-Backbone interact. energy: -0.098 local terms energy: -89.038725 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -11.116 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: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -259.865428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.865428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.865428 (E_RNA) where: Base-Base interactions energy: -175.429 where: short stacking energy: -82.873 Base-Backbone interact. energy: -0.633 local terms energy: -83.803149 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -22.095 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: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -246.575148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.575148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.575148 (E_RNA) where: Base-Base interactions energy: -167.345 where: short stacking energy: -64.548 Base-Backbone interact. energy: -0.191 local terms energy: -79.241743 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -16.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -214.929476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.929476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.929476 (E_RNA) where: Base-Base interactions energy: -145.363 where: short stacking energy: -60.752 Base-Backbone interact. energy: -0.260 local terms energy: -69.306905 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -10.616 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: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -202.432089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.432089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.432089 (E_RNA) where: Base-Base interactions energy: -137.944 where: short stacking energy: -68.636 Base-Backbone interact. energy: 3.497 local terms energy: -70.145552 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -7.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.160 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -205.356798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.356798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.356798 (E_RNA) where: Base-Base interactions energy: -133.034 where: short stacking energy: -57.193 Base-Backbone interact. energy: -0.377 local terms energy: -71.946305 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -13.960 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -10.418 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: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -207.393829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.393829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.393829 (E_RNA) where: Base-Base interactions energy: -146.169 where: short stacking energy: -63.799 Base-Backbone interact. energy: -0.796 local terms energy: -60.428213 where: bonds (distance) C4'-P energy: -7.904 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -12.505 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: -15.299 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: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -310.226770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.226770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.226770 (E_RNA) where: Base-Base interactions energy: -210.018 where: short stacking energy: -90.266 Base-Backbone interact. energy: -0.000 local terms energy: -100.208503 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -24.745 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: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -287.898312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.898312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.898312 (E_RNA) where: Base-Base interactions energy: -205.485 where: short stacking energy: -83.898 Base-Backbone interact. energy: 1.997 local terms energy: -84.410807 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -20.179 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: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -271.963499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.963499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.963499 (E_RNA) where: Base-Base interactions energy: -170.805 where: short stacking energy: -78.863 Base-Backbone interact. energy: 0.491 local terms energy: -101.649077 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -23.250 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: 317 Temperature: 1.050000 Total energy: -269.591215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.591215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.591215 (E_RNA) where: Base-Base interactions energy: -187.746 where: short stacking energy: -78.143 Base-Backbone interact. energy: -0.760 local terms energy: -81.084665 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -12.260 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -15.674 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: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -246.353792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.353792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.353792 (E_RNA) where: Base-Base interactions energy: -161.654 where: short stacking energy: -63.985 Base-Backbone interact. energy: -0.039 local terms energy: -84.660539 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -15.286 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: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -244.761145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.761145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.761145 (E_RNA) where: Base-Base interactions energy: -160.794 where: short stacking energy: -71.023 Base-Backbone interact. energy: -0.291 local terms energy: -83.676982 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -18.445 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: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -224.889508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.889508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.889508 (E_RNA) where: Base-Base interactions energy: -149.486 where: short stacking energy: -63.536 Base-Backbone interact. energy: -0.348 local terms energy: -75.138498 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -10.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -211.029798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.029798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.029798 (E_RNA) where: Base-Base interactions energy: -140.607 where: short stacking energy: -53.643 Base-Backbone interact. energy: 1.134 local terms energy: -71.556728 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -12.762 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: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -212.838698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.838698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.838698 (E_RNA) where: Base-Base interactions energy: -143.819 where: short stacking energy: -64.758 Base-Backbone interact. energy: -0.128 local terms energy: -69.205876 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -12.924 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -12.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -197.653572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.653572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.653572 (E_RNA) where: Base-Base interactions energy: -120.720 where: short stacking energy: -50.735 Base-Backbone interact. energy: -1.077 local terms energy: -75.856967 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -7.402 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: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -306.310553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.310553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.310553 (E_RNA) where: Base-Base interactions energy: -202.695 where: short stacking energy: -89.766 Base-Backbone interact. energy: -0.040 local terms energy: -103.575179 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -25.971 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: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -303.509577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.509577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.509577 (E_RNA) where: Base-Base interactions energy: -207.124 where: short stacking energy: -83.951 Base-Backbone interact. energy: -0.284 local terms energy: -96.101160 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -22.866 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: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -273.494179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.494179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.494179 (E_RNA) where: Base-Base interactions energy: -182.023 where: short stacking energy: -70.509 Base-Backbone interact. energy: -0.021 local terms energy: -91.449949 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -19.228 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: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -258.586430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.586430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.586430 (E_RNA) where: Base-Base interactions energy: -168.211 where: short stacking energy: -65.320 Base-Backbone interact. energy: -0.548 local terms energy: -89.840192 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -15.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -257.203041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.203041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.203041 (E_RNA) where: Base-Base interactions energy: -168.977 where: short stacking energy: -79.521 Base-Backbone interact. energy: -0.006 local terms energy: -89.173317 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -17.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -235.879340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.879340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.879340 (E_RNA) where: Base-Base interactions energy: -149.705 where: short stacking energy: -65.665 Base-Backbone interact. energy: -0.247 local terms energy: -85.927728 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -13.337 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: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -239.889842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.889842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.889842 (E_RNA) where: Base-Base interactions energy: -168.335 where: short stacking energy: -68.248 Base-Backbone interact. energy: -0.262 local terms energy: -71.292173 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -12.851 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -13.376 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: 318 Temperature: 1.250000 Total energy: -227.081372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.081372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.081372 (E_RNA) where: Base-Base interactions energy: -146.730 where: short stacking energy: -63.600 Base-Backbone interact. energy: -0.411 local terms energy: -79.940105 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -15.366 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: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -183.272833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.272833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.272833 (E_RNA) where: Base-Base interactions energy: -119.840 where: short stacking energy: -55.904 Base-Backbone interact. energy: 5.402 local terms energy: -68.834555 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -6.304 tors. eta vs tors. theta energy: -9.557 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: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -158.247152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.247152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.247152 (E_RNA) where: Base-Base interactions energy: -101.394 where: short stacking energy: -44.279 Base-Backbone interact. energy: 0.793 local terms energy: -57.646183 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -11.088 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -3.917 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: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -299.954446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.954446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.954446 (E_RNA) where: Base-Base interactions energy: -202.117 where: short stacking energy: -85.137 Base-Backbone interact. energy: -0.026 local terms energy: -97.811216 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -22.151 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: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -313.004563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.004563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.004563 (E_RNA) where: Base-Base interactions energy: -211.625 where: short stacking energy: -92.739 Base-Backbone interact. energy: -0.020 local terms energy: -101.359578 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -25.194 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: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -263.220930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.220930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.220930 (E_RNA) where: Base-Base interactions energy: -181.652 where: short stacking energy: -76.862 Base-Backbone interact. energy: -0.021 local terms energy: -81.548392 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -11.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -258.015547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.015547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.015547 (E_RNA) where: Base-Base interactions energy: -174.526 where: short stacking energy: -77.354 Base-Backbone interact. energy: -0.323 local terms energy: -83.895252 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -14.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -262.144847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.144847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.144847 (E_RNA) where: Base-Base interactions energy: -180.112 where: short stacking energy: -76.659 Base-Backbone interact. energy: -0.294 local terms energy: -81.738960 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -19.519 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: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -254.050545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.050545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.050545 (E_RNA) where: Base-Base interactions energy: -165.885 where: short stacking energy: -78.106 Base-Backbone interact. energy: -0.489 local terms energy: -87.942096 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -18.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -244.861068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.861068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.861068 (E_RNA) where: Base-Base interactions energy: -157.147 where: short stacking energy: -70.644 Base-Backbone interact. energy: -0.476 local terms energy: -87.412561 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -20.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -184.854790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.854790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.854790 (E_RNA) where: Base-Base interactions energy: -113.911 where: short stacking energy: -44.872 Base-Backbone interact. energy: 0.359 local terms energy: -72.198646 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -3.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -212.380124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.380124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.380124 (E_RNA) where: Base-Base interactions energy: -142.996 where: short stacking energy: -53.076 Base-Backbone interact. energy: 0.034 local terms energy: -69.417935 where: bonds (distance) C4'-P energy: -11.391 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -9.092 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: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -189.339293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.339293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.339293 (E_RNA) where: Base-Base interactions energy: -127.811 where: short stacking energy: -50.759 Base-Backbone interact. energy: -0.676 local terms energy: -61.131523 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -6.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -309.367435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.367435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.367435 (E_RNA) where: Base-Base interactions energy: -212.663 where: short stacking energy: -89.299 Base-Backbone interact. energy: -0.683 local terms energy: -96.021170 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -17.631 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: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -283.000600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.000600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.000600 (E_RNA) where: Base-Base interactions energy: -190.022 where: short stacking energy: -96.760 Base-Backbone interact. energy: -0.004 local terms energy: -92.974319 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -25.297 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: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -286.844163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.844163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.844163 (E_RNA) where: Base-Base interactions energy: -196.375 where: short stacking energy: -80.672 Base-Backbone interact. energy: -0.222 local terms energy: -90.246602 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -17.687 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: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -272.304028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.304028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.304028 (E_RNA) where: Base-Base interactions energy: -184.853 where: short stacking energy: -78.412 Base-Backbone interact. energy: -0.214 local terms energy: -87.236265 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -17.956 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: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -253.356936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.356936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.356936 (E_RNA) where: Base-Base interactions energy: -165.918 where: short stacking energy: -75.032 Base-Backbone interact. energy: -0.770 local terms energy: -86.668622 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -17.685 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: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -244.459717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.459717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.459717 (E_RNA) where: Base-Base interactions energy: -167.854 where: short stacking energy: -76.241 Base-Backbone interact. energy: -1.062 local terms energy: -75.948025 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -11.029 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -16.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -234.385296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.385296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.385296 (E_RNA) where: Base-Base interactions energy: -161.025 where: short stacking energy: -69.006 Base-Backbone interact. energy: -0.251 local terms energy: -73.109148 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -11.925 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: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -186.311236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.311236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.311236 (E_RNA) where: Base-Base interactions energy: -113.909 where: short stacking energy: -45.952 Base-Backbone interact. energy: -0.098 local terms energy: -72.490861 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -11.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -220.047961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.047961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.047961 (E_RNA) where: Base-Base interactions energy: -143.344 where: short stacking energy: -60.885 Base-Backbone interact. energy: -0.104 local terms energy: -76.599094 where: bonds (distance) C4'-P energy: -11.674 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -12.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -213.416021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.416021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.416021 (E_RNA) where: Base-Base interactions energy: -148.764 where: short stacking energy: -64.928 Base-Backbone interact. energy: -0.135 local terms energy: -64.516168 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -11.444 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -10.235 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: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -310.289022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.289022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.289022 (E_RNA) where: Base-Base interactions energy: -209.806 where: short stacking energy: -93.217 Base-Backbone interact. energy: -0.584 local terms energy: -99.899200 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -17.328 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: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -289.852576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.852576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.852576 (E_RNA) where: Base-Base interactions energy: -191.502 where: short stacking energy: -80.663 Base-Backbone interact. energy: -0.140 local terms energy: -98.210819 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -19.592 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: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -270.638507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.638507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.638507 (E_RNA) where: Base-Base interactions energy: -172.546 where: short stacking energy: -83.396 Base-Backbone interact. energy: -0.302 local terms energy: -98.354962 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -25.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -258.800716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.800716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.800716 (E_RNA) where: Base-Base interactions energy: -174.539 where: short stacking energy: -75.507 Base-Backbone interact. energy: -0.007 local terms energy: -84.353862 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -20.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -255.404025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.404025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.404025 (E_RNA) where: Base-Base interactions energy: -165.925 where: short stacking energy: -75.252 Base-Backbone interact. energy: -0.354 local terms energy: -89.125149 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -20.611 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: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -254.649946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.649946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.649946 (E_RNA) where: Base-Base interactions energy: -175.028 where: short stacking energy: -67.060 Base-Backbone interact. energy: -0.173 local terms energy: -79.448810 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -6.695 tors. eta vs tors. theta energy: -17.442 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: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -233.262590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.262590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.262590 (E_RNA) where: Base-Base interactions energy: -149.242 where: short stacking energy: -63.209 Base-Backbone interact. energy: -0.223 local terms energy: -83.855145 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -16.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -234.652751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.652751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.652751 (E_RNA) where: Base-Base interactions energy: -156.940 where: short stacking energy: -71.624 Base-Backbone interact. energy: -0.047 local terms energy: -79.043961 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -11.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -187.826317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.826317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.826317 (E_RNA) where: Base-Base interactions energy: -122.808 where: short stacking energy: -59.212 Base-Backbone interact. energy: 0.029 local terms energy: -65.047019 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -7.038 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -9.873 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: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -233.490587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.490587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.490587 (E_RNA) where: Base-Base interactions energy: -153.416 where: short stacking energy: -68.250 Base-Backbone interact. energy: -0.611 local terms energy: -80.178698 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -13.761 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: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -309.133440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.133440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.133440 (E_RNA) where: Base-Base interactions energy: -217.251 where: short stacking energy: -96.879 Base-Backbone interact. energy: -0.980 local terms energy: -90.902397 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -21.894 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: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -292.184654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.184654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.184654 (E_RNA) where: Base-Base interactions energy: -197.911 where: short stacking energy: -89.484 Base-Backbone interact. energy: -0.232 local terms energy: -94.041848 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -20.425 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: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -276.863194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.863194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.863194 (E_RNA) where: Base-Base interactions energy: -188.883 where: short stacking energy: -88.108 Base-Backbone interact. energy: -0.119 local terms energy: -89.685407 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -22.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.824 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -257.603882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.603882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.603882 (E_RNA) where: Base-Base interactions energy: -175.219 where: short stacking energy: -78.278 Base-Backbone interact. energy: -0.014 local terms energy: -84.036891 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -20.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.666 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -243.244703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.244703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.244703 (E_RNA) where: Base-Base interactions energy: -156.105 where: short stacking energy: -78.884 Base-Backbone interact. energy: 0.269 local terms energy: -87.409385 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -18.284 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: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -237.485779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.485779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.485779 (E_RNA) where: Base-Base interactions energy: -152.702 where: short stacking energy: -69.532 Base-Backbone interact. energy: -0.181 local terms energy: -84.602592 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -15.130 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: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -248.558023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.558023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.558023 (E_RNA) where: Base-Base interactions energy: -174.325 where: short stacking energy: -71.486 Base-Backbone interact. energy: -0.077 local terms energy: -75.650334 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -17.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -236.778141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.778141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.778141 (E_RNA) where: Base-Base interactions energy: -162.412 where: short stacking energy: -67.581 Base-Backbone interact. energy: -0.018 local terms energy: -76.220176 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -13.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.871 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -225.378526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.378526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.378526 (E_RNA) where: Base-Base interactions energy: -150.482 where: short stacking energy: -61.976 Base-Backbone interact. energy: -0.559 local terms energy: -75.838715 where: bonds (distance) C4'-P energy: -11.541 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -13.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -194.225543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.225543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.225543 (E_RNA) where: Base-Base interactions energy: -126.672 where: short stacking energy: -59.500 Base-Backbone interact. energy: 1.141 local terms energy: -68.694766 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -12.408 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: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -306.752533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.752533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.752533 (E_RNA) where: Base-Base interactions energy: -211.655 where: short stacking energy: -92.865 Base-Backbone interact. energy: -0.212 local terms energy: -94.885873 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -25.789 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: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -305.436533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.436533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.436533 (E_RNA) where: Base-Base interactions energy: -216.424 where: short stacking energy: -89.328 Base-Backbone interact. energy: -0.185 local terms energy: -88.991817 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -19.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -270.063559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.063559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.063559 (E_RNA) where: Base-Base interactions energy: -186.363 where: short stacking energy: -89.781 Base-Backbone interact. energy: -0.007 local terms energy: -85.560811 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -21.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.867 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -263.517976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.517976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.517976 (E_RNA) where: Base-Base interactions energy: -169.433 where: short stacking energy: -90.010 Base-Backbone interact. energy: -0.182 local terms energy: -94.941334 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -22.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -265.043825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.043825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.043825 (E_RNA) where: Base-Base interactions energy: -178.328 where: short stacking energy: -81.790 Base-Backbone interact. energy: -0.003 local terms energy: -87.210695 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -11.780 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -24.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -270.268226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.268226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.268226 (E_RNA) where: Base-Base interactions energy: -185.704 where: short stacking energy: -74.571 Base-Backbone interact. energy: -0.252 local terms energy: -84.312343 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -15.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -240.375548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.375548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.375548 (E_RNA) where: Base-Base interactions energy: -158.549 where: short stacking energy: -73.269 Base-Backbone interact. energy: -0.009 local terms energy: -82.472758 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -17.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -225.399553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.399553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.399553 (E_RNA) where: Base-Base interactions energy: -146.457 where: short stacking energy: -67.412 Base-Backbone interact. energy: -0.736 local terms energy: -78.208107 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -14.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -224.219660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.219660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.219660 (E_RNA) where: Base-Base interactions energy: -149.707 where: short stacking energy: -65.683 Base-Backbone interact. energy: -0.393 local terms energy: -75.535221 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -15.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -205.193915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.193915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.193915 (E_RNA) where: Base-Base interactions energy: -122.462 where: short stacking energy: -55.943 Base-Backbone interact. energy: -1.023 local terms energy: -83.534085 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -12.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.825 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -312.900936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.900936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.900936 (E_RNA) where: Base-Base interactions energy: -221.877 where: short stacking energy: -85.454 Base-Backbone interact. energy: -0.247 local terms energy: -91.120502 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -20.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -300.496828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.496828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.496828 (E_RNA) where: Base-Base interactions energy: -210.914 where: short stacking energy: -85.766 Base-Backbone interact. energy: -0.213 local terms energy: -89.369611 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -22.500 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: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -274.467452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.467452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.467452 (E_RNA) where: Base-Base interactions energy: -171.413 where: short stacking energy: -82.474 Base-Backbone interact. energy: -0.587 local terms energy: -102.467839 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -21.116 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: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -283.498772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.498772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.498772 (E_RNA) where: Base-Base interactions energy: -203.679 where: short stacking energy: -80.345 Base-Backbone interact. energy: -0.093 local terms energy: -79.726579 where: bonds (distance) C4'-P energy: -12.195 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -18.180 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: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -256.353738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.353738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.353738 (E_RNA) where: Base-Base interactions energy: -166.026 where: short stacking energy: -77.271 Base-Backbone interact. energy: -0.049 local terms energy: -91.771474 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -19.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -269.202772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.202772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.202772 (E_RNA) where: Base-Base interactions energy: -187.744 where: short stacking energy: -81.913 Base-Backbone interact. energy: -0.616 local terms energy: -80.842835 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -12.913 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -19.088 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: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -242.581467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.581467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.581467 (E_RNA) where: Base-Base interactions energy: -161.103 where: short stacking energy: -72.876 Base-Backbone interact. energy: 2.794 local terms energy: -84.272948 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -16.748 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: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -226.095906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.095906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.095906 (E_RNA) where: Base-Base interactions energy: -149.888 where: short stacking energy: -67.216 Base-Backbone interact. energy: -0.249 local terms energy: -76.482627 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -14.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -191.306420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.306420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.306420 (E_RNA) where: Base-Base interactions energy: -124.544 where: short stacking energy: -54.820 Base-Backbone interact. energy: -0.283 local terms energy: -66.825908 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -9.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -227.340528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.340528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.340528 (E_RNA) where: Base-Base interactions energy: -153.210 where: short stacking energy: -62.981 Base-Backbone interact. energy: -0.059 local terms energy: -74.071293 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -11.567 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: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -312.970878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.970878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.970878 (E_RNA) where: Base-Base interactions energy: -217.938 where: short stacking energy: -90.822 Base-Backbone interact. energy: -0.832 local terms energy: -94.201131 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -21.648 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: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -301.532447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.532447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.532447 (E_RNA) where: Base-Base interactions energy: -200.026 where: short stacking energy: -85.762 Base-Backbone interact. energy: 0.009 local terms energy: -101.638497 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -24.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -267.213098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.213098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.213098 (E_RNA) where: Base-Base interactions energy: -178.651 where: short stacking energy: -80.518 Base-Backbone interact. energy: -0.224 local terms energy: -88.337656 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -17.154 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: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -268.313299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.313299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.313299 (E_RNA) where: Base-Base interactions energy: -181.585 where: short stacking energy: -74.592 Base-Backbone interact. energy: -0.144 local terms energy: -86.762583 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -19.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -261.142745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.142745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.142745 (E_RNA) where: Base-Base interactions energy: -170.674 where: short stacking energy: -87.360 Base-Backbone interact. energy: -1.228 local terms energy: -89.535636 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -25.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -255.886052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.886052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.886052 (E_RNA) where: Base-Base interactions energy: -171.121 where: short stacking energy: -67.679 Base-Backbone interact. energy: -0.387 local terms energy: -84.378082 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -17.016 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: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -238.587975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.587975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.587975 (E_RNA) where: Base-Base interactions energy: -151.718 where: short stacking energy: -66.968 Base-Backbone interact. energy: -0.462 local terms energy: -86.407615 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -17.245 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: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -198.628597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.628597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.628597 (E_RNA) where: Base-Base interactions energy: -131.064 where: short stacking energy: -55.107 Base-Backbone interact. energy: 0.283 local terms energy: -67.847103 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -7.816 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: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -222.346341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.346341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.346341 (E_RNA) where: Base-Base interactions energy: -144.409 where: short stacking energy: -66.653 Base-Backbone interact. energy: -0.223 local terms energy: -77.714683 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -12.915 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: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -213.157409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.157409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.157409 (E_RNA) where: Base-Base interactions energy: -133.521 where: short stacking energy: -60.897 Base-Backbone interact. energy: 0.227 local terms energy: -81.752698 where: bonds (distance) C4'-P energy: -10.874 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -15.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.889 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -326.185659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.185659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.185659 (E_RNA) where: Base-Base interactions energy: -228.682 where: short stacking energy: -96.288 Base-Backbone interact. energy: -0.150 local terms energy: -97.353898 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -22.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -296.756719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.756719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.756719 (E_RNA) where: Base-Base interactions energy: -203.593 where: short stacking energy: -87.969 Base-Backbone interact. energy: -0.557 local terms energy: -92.708637 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -17.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -271.190134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.190134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.190134 (E_RNA) where: Base-Base interactions energy: -185.604 where: short stacking energy: -85.091 Base-Backbone interact. energy: -0.065 local terms energy: -85.521124 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -17.691 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: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -257.007060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.007060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.007060 (E_RNA) where: Base-Base interactions energy: -178.715 where: short stacking energy: -72.807 Base-Backbone interact. energy: -0.070 local terms energy: -78.970961 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -15.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -252.392342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.392342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.392342 (E_RNA) where: Base-Base interactions energy: -166.719 where: short stacking energy: -74.700 Base-Backbone interact. energy: -0.216 local terms energy: -85.456942 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -19.688 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: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -248.014804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.014804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.014804 (E_RNA) where: Base-Base interactions energy: -166.419 where: short stacking energy: -72.918 Base-Backbone interact. energy: -0.311 local terms energy: -81.579193 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -12.234 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -19.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -236.954400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.954400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.954400 (E_RNA) where: Base-Base interactions energy: -156.923 where: short stacking energy: -72.013 Base-Backbone interact. energy: -0.155 local terms energy: -79.877027 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -14.270 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: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -189.785761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.785761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.785761 (E_RNA) where: Base-Base interactions energy: -117.515 where: short stacking energy: -57.737 Base-Backbone interact. energy: -0.016 local terms energy: -72.429293 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -12.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -224.358748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.358748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.358748 (E_RNA) where: Base-Base interactions energy: -148.885 where: short stacking energy: -57.698 Base-Backbone interact. energy: -0.431 local terms energy: -78.115545 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -12.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.074 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -203.293991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.293991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.293991 (E_RNA) where: Base-Base interactions energy: -124.080 where: short stacking energy: -49.121 Base-Backbone interact. energy: -0.264 local terms energy: -78.949239 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -13.467 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: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -322.476920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.476920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.476920 (E_RNA) where: Base-Base interactions energy: -225.354 where: short stacking energy: -84.326 Base-Backbone interact. energy: -0.384 local terms energy: -96.739409 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -24.596 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: 8 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -299.753444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.753444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.753444 (E_RNA) where: Base-Base interactions energy: -206.767 where: short stacking energy: -87.459 Base-Backbone interact. energy: -0.128 local terms energy: -93.395107 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -24.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -277.672245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.672245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.672245 (E_RNA) where: Base-Base interactions energy: -183.868 where: short stacking energy: -81.668 Base-Backbone interact. energy: 0.058 local terms energy: -94.544159 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -20.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -265.979806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.979806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.979806 (E_RNA) where: Base-Base interactions energy: -173.472 where: short stacking energy: -75.558 Base-Backbone interact. energy: -0.602 local terms energy: -92.743008 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -22.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -254.144673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.144673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.144673 (E_RNA) where: Base-Base interactions energy: -159.242 where: short stacking energy: -76.215 Base-Backbone interact. energy: -0.006 local terms energy: -94.896293 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -18.001 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: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -244.718851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.718851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.718851 (E_RNA) where: Base-Base interactions energy: -169.253 where: short stacking energy: -71.562 Base-Backbone interact. energy: -0.319 local terms energy: -76.012490 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -17.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -229.464322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.464322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.464322 (E_RNA) where: Base-Base interactions energy: -157.087 where: short stacking energy: -71.604 Base-Backbone interact. energy: -0.172 local terms energy: -72.981186 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -15.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -245.240541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.240541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.240541 (E_RNA) where: Base-Base interactions energy: -165.754 where: short stacking energy: -75.818 Base-Backbone interact. energy: -0.428 local terms energy: -79.058508 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -18.227 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: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -187.919836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.919836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.919836 (E_RNA) where: Base-Base interactions energy: -122.481 where: short stacking energy: -51.205 Base-Backbone interact. energy: -0.342 local terms energy: -65.096873 where: bonds (distance) C4'-P energy: -11.829 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -11.135 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: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -144.106949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.106949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.106949 (E_RNA) where: Base-Base interactions energy: -74.107 where: short stacking energy: -36.827 Base-Backbone interact. energy: -0.387 local terms energy: -69.612665 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -11.360 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: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -317.336136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.336136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.336136 (E_RNA) where: Base-Base interactions energy: -216.470 where: short stacking energy: -85.624 Base-Backbone interact. energy: -0.491 local terms energy: -100.375595 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -21.047 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: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -295.583254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.583254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.583254 (E_RNA) where: Base-Base interactions energy: -201.038 where: short stacking energy: -87.941 Base-Backbone interact. energy: -0.018 local terms energy: -94.527027 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -21.765 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: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -272.484290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.484290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.484290 (E_RNA) where: Base-Base interactions energy: -176.200 where: short stacking energy: -85.388 Base-Backbone interact. energy: -0.003 local terms energy: -96.281649 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -23.357 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: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -250.994056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.994056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.994056 (E_RNA) where: Base-Base interactions energy: -162.853 where: short stacking energy: -74.837 Base-Backbone interact. energy: -0.199 local terms energy: -87.942303 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -18.440 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: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -241.465921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.465921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.465921 (E_RNA) where: Base-Base interactions energy: -152.613 where: short stacking energy: -70.338 Base-Backbone interact. energy: -0.012 local terms energy: -89.690464 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -14.210 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: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -247.132337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.132337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.132337 (E_RNA) where: Base-Base interactions energy: -158.547 where: short stacking energy: -75.194 Base-Backbone interact. energy: -0.101 local terms energy: -88.483602 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: -16.520 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: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -235.473617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.473617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.473617 (E_RNA) where: Base-Base interactions energy: -156.719 where: short stacking energy: -67.827 Base-Backbone interact. energy: -0.048 local terms energy: -78.706126 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -14.140 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: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -241.528782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.528782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.528782 (E_RNA) where: Base-Base interactions energy: -161.791 where: short stacking energy: -64.561 Base-Backbone interact. energy: 0.473 local terms energy: -80.314195 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -15.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -221.374219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.374219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.374219 (E_RNA) where: Base-Base interactions energy: -152.384 where: short stacking energy: -62.707 Base-Backbone interact. energy: -0.150 local terms energy: -68.840212 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -8.956 tors. eta vs tors. theta energy: -15.801 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: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -185.871017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.871017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.871017 (E_RNA) where: Base-Base interactions energy: -131.430 where: short stacking energy: -49.854 Base-Backbone interact. energy: -0.083 local terms energy: -54.357349 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: 0.846 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -9.552 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: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -313.346588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.346588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.346588 (E_RNA) where: Base-Base interactions energy: -221.001 where: short stacking energy: -76.151 Base-Backbone interact. energy: -1.093 local terms energy: -91.252135 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -22.298 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: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -291.920518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.920518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.920518 (E_RNA) where: Base-Base interactions energy: -194.197 where: short stacking energy: -80.508 Base-Backbone interact. energy: -0.002 local terms energy: -97.880088 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -16.421 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: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -260.495414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.495414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.495414 (E_RNA) where: Base-Base interactions energy: -165.423 where: short stacking energy: -73.184 Base-Backbone interact. energy: -0.264 local terms energy: -95.731998 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -22.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -266.629505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.629505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.629505 (E_RNA) where: Base-Base interactions energy: -175.277 where: short stacking energy: -76.783 Base-Backbone interact. energy: -0.043 local terms energy: -91.310441 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -19.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -248.788014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.788014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.788014 (E_RNA) where: Base-Base interactions energy: -159.508 where: short stacking energy: -72.496 Base-Backbone interact. energy: -0.095 local terms energy: -89.185036 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -19.215 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: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -233.991215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.991215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.991215 (E_RNA) where: Base-Base interactions energy: -147.330 where: short stacking energy: -64.682 Base-Backbone interact. energy: -0.031 local terms energy: -86.630046 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -14.413 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: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -209.528588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.528588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.528588 (E_RNA) where: Base-Base interactions energy: -144.710 where: short stacking energy: -64.141 Base-Backbone interact. energy: 1.970 local terms energy: -66.788979 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -5.603 tors. eta vs tors. theta energy: -13.534 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: 329 Temperature: 1.250000 Total energy: -235.986243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.986243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.986243 (E_RNA) where: Base-Base interactions energy: -154.519 where: short stacking energy: -65.374 Base-Backbone interact. energy: -0.216 local terms energy: -81.250723 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -14.166 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -14.421 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: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -232.877153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.877153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.877153 (E_RNA) where: Base-Base interactions energy: -164.815 where: short stacking energy: -74.894 Base-Backbone interact. energy: -0.001 local terms energy: -68.075324 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -8.863 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -15.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -212.213762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.213762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.213762 (E_RNA) where: Base-Base interactions energy: -147.149 where: short stacking energy: -64.156 Base-Backbone interact. energy: -0.006 local terms energy: -65.238887 where: bonds (distance) C4'-P energy: -12.904 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -4.645 tors. eta vs tors. theta energy: -16.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -299.603483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.603483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.603483 (E_RNA) where: Base-Base interactions energy: -205.964 where: short stacking energy: -90.519 Base-Backbone interact. energy: -0.072 local terms energy: -93.567161 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -21.574 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: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -310.195991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.195991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.195991 (E_RNA) where: Base-Base interactions energy: -222.726 where: short stacking energy: -84.036 Base-Backbone interact. energy: -0.192 local terms energy: -87.538842 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -20.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -266.437837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.437837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.437837 (E_RNA) where: Base-Base interactions energy: -180.948 where: short stacking energy: -81.399 Base-Backbone interact. energy: -0.436 local terms energy: -87.622004 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -10.861 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: 2.569 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -269.312221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.312221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.312221 (E_RNA) where: Base-Base interactions energy: -186.293 where: short stacking energy: -69.757 Base-Backbone interact. energy: -0.543 local terms energy: -82.510086 where: bonds (distance) C4'-P energy: -11.292 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -18.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -262.356470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.356470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.356470 (E_RNA) where: Base-Base interactions energy: -174.291 where: short stacking energy: -68.005 Base-Backbone interact. energy: -1.656 local terms energy: -86.410227 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -12.224 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: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -242.305074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.305074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.305074 (E_RNA) where: Base-Base interactions energy: -161.759 where: short stacking energy: -64.247 Base-Backbone interact. energy: -0.060 local terms energy: -81.418069 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -16.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -235.259619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.259619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.259619 (E_RNA) where: Base-Base interactions energy: -164.135 where: short stacking energy: -70.926 Base-Backbone interact. energy: -0.093 local terms energy: -71.031667 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -6.798 tors. eta vs tors. theta energy: -11.857 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: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -209.223467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.223467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.223467 (E_RNA) where: Base-Base interactions energy: -146.640 where: short stacking energy: -62.715 Base-Backbone interact. energy: 0.033 local terms energy: -64.719337 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -9.535 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -9.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.103 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -209.710565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.710565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.710565 (E_RNA) where: Base-Base interactions energy: -139.769 where: short stacking energy: -63.426 Base-Backbone interact. energy: -0.292 local terms energy: -70.214859 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -8.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -202.173150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.173150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.173150 (E_RNA) where: Base-Base interactions energy: -140.341 where: short stacking energy: -67.549 Base-Backbone interact. energy: -0.307 local terms energy: -64.017240 where: bonds (distance) C4'-P energy: -11.669 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -12.756 flat angles P-C4'-P energy: -5.777 tors. eta vs tors. theta energy: -13.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.492 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -301.963688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.963688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.963688 (E_RNA) where: Base-Base interactions energy: -201.158 where: short stacking energy: -85.255 Base-Backbone interact. energy: -0.083 local terms energy: -100.722211 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -22.965 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: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -288.844265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.844265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.844265 (E_RNA) where: Base-Base interactions energy: -200.286 where: short stacking energy: -79.086 Base-Backbone interact. energy: -0.178 local terms energy: -88.379747 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -19.701 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: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -270.191818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.191818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.191818 (E_RNA) where: Base-Base interactions energy: -181.464 where: short stacking energy: -77.184 Base-Backbone interact. energy: 1.978 local terms energy: -91.047422 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -253.185979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.185979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.185979 (E_RNA) where: Base-Base interactions energy: -164.969 where: short stacking energy: -75.030 Base-Backbone interact. energy: -0.818 local terms energy: -88.226597 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -19.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -272.102524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.102524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.102524 (E_RNA) where: Base-Base interactions energy: -177.323 where: short stacking energy: -72.850 Base-Backbone interact. energy: -0.536 local terms energy: -94.243805 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -20.846 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: 331 Temperature: 1.150000 Total energy: -242.465224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.465224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.465224 (E_RNA) where: Base-Base interactions energy: -156.799 where: short stacking energy: -64.394 Base-Backbone interact. energy: -0.249 local terms energy: -85.967288 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -10.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -244.945876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.945876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.945876 (E_RNA) where: Base-Base interactions energy: -162.683 where: short stacking energy: -72.672 Base-Backbone interact. energy: -0.105 local terms energy: -82.811669 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -19.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -191.484037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.484037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.484037 (E_RNA) where: Base-Base interactions energy: -126.216 where: short stacking energy: -49.279 Base-Backbone interact. energy: -0.757 local terms energy: -64.510970 where: bonds (distance) C4'-P energy: -11.040 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -6.611 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: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -210.811269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.811269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.811269 (E_RNA) where: Base-Base interactions energy: -137.150 where: short stacking energy: -52.184 Base-Backbone interact. energy: -0.246 local terms energy: -73.415950 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -13.166 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -10.863 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: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -193.352850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.352850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.352850 (E_RNA) where: Base-Base interactions energy: -126.800 where: short stacking energy: -47.752 Base-Backbone interact. energy: 0.048 local terms energy: -66.600665 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -5.340 tors. eta vs tors. theta energy: -10.696 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: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -305.904020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.904020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.904020 (E_RNA) where: Base-Base interactions energy: -205.200 where: short stacking energy: -95.374 Base-Backbone interact. energy: -0.087 local terms energy: -101.045279 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -24.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -300.686208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.686208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.686208 (E_RNA) where: Base-Base interactions energy: -200.889 where: short stacking energy: -78.060 Base-Backbone interact. energy: -0.007 local terms energy: -99.790055 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -22.657 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: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -287.435149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.435149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.435149 (E_RNA) where: Base-Base interactions energy: -195.997 where: short stacking energy: -94.958 Base-Backbone interact. energy: -0.618 local terms energy: -90.819835 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -21.879 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: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -260.004680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.004680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.004680 (E_RNA) where: Base-Base interactions energy: -167.241 where: short stacking energy: -78.718 Base-Backbone interact. energy: -0.498 local terms energy: -92.265933 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -18.840 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: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -256.087121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.087121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.087121 (E_RNA) where: Base-Base interactions energy: -176.228 where: short stacking energy: -71.615 Base-Backbone interact. energy: -0.336 local terms energy: -79.637319 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -15.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -257.958623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.958623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.958623 (E_RNA) where: Base-Base interactions energy: -170.881 where: short stacking energy: -78.251 Base-Backbone interact. energy: -0.081 local terms energy: -86.996644 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -14.766 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: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -233.055927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.055927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.055927 (E_RNA) where: Base-Base interactions energy: -153.499 where: short stacking energy: -70.165 Base-Backbone interact. energy: -0.006 local terms energy: -81.519066 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -17.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -205.348506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.348506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.348506 (E_RNA) where: Base-Base interactions energy: -134.197 where: short stacking energy: -61.208 Base-Backbone interact. energy: -0.129 local terms energy: -71.277657 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -6.542 tors. eta vs tors. theta energy: -12.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -230.111446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.111446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.111446 (E_RNA) where: Base-Base interactions energy: -151.608 where: short stacking energy: -60.117 Base-Backbone interact. energy: -0.167 local terms energy: -81.127516 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -14.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.791 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -206.739473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.739473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.739473 (E_RNA) where: Base-Base interactions energy: -139.747 where: short stacking energy: -62.080 Base-Backbone interact. energy: -1.095 local terms energy: -70.564705 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -11.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.667 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -298.145412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.145412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.145412 (E_RNA) where: Base-Base interactions energy: -209.139 where: short stacking energy: -89.121 Base-Backbone interact. energy: -1.029 local terms energy: -89.033368 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -20.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -306.050707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.050707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.050707 (E_RNA) where: Base-Base interactions energy: -212.018 where: short stacking energy: -79.387 Base-Backbone interact. energy: -0.169 local terms energy: -93.862977 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -22.281 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: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -292.563779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.563779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.563779 (E_RNA) where: Base-Base interactions energy: -205.544 where: short stacking energy: -86.543 Base-Backbone interact. energy: -0.004 local terms energy: -87.015977 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -21.062 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: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -285.892357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.892357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.892357 (E_RNA) where: Base-Base interactions energy: -191.260 where: short stacking energy: -78.646 Base-Backbone interact. energy: -0.481 local terms energy: -96.509707 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -20.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.359 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -248.402691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.402691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.402691 (E_RNA) where: Base-Base interactions energy: -162.816 where: short stacking energy: -65.871 Base-Backbone interact. energy: -0.062 local terms energy: -85.524313 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -18.495 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: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -255.106919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.106919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.106919 (E_RNA) where: Base-Base interactions energy: -172.116 where: short stacking energy: -74.285 Base-Backbone interact. energy: -0.863 local terms energy: -82.127722 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -17.308 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: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -244.251564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.251564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.251564 (E_RNA) where: Base-Base interactions energy: -169.411 where: short stacking energy: -81.121 Base-Backbone interact. energy: 0.352 local terms energy: -75.192698 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -14.038 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: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -232.329802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.329802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.329802 (E_RNA) where: Base-Base interactions energy: -158.095 where: short stacking energy: -63.223 Base-Backbone interact. energy: -0.082 local terms energy: -75.410921 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -17.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -208.485419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.485419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.485419 (E_RNA) where: Base-Base interactions energy: -132.961 where: short stacking energy: -56.068 Base-Backbone interact. energy: -0.222 local terms energy: -76.800119 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -12.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -184.932595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.932595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.932595 (E_RNA) where: Base-Base interactions energy: -125.178 where: short stacking energy: -51.124 Base-Backbone interact. energy: -0.613 local terms energy: -59.141798 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -7.233 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -9.253 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: 334 Temperature: 0.900000 Total energy: -308.559103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.559103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.559103 (E_RNA) where: Base-Base interactions energy: -220.497 where: short stacking energy: -80.435 Base-Backbone interact. energy: -0.244 local terms energy: -88.565246 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -18.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -299.998492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.998492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.998492 (E_RNA) where: Base-Base interactions energy: -202.240 where: short stacking energy: -80.927 Base-Backbone interact. energy: -0.799 local terms energy: -97.209018 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -23.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -285.910697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.910697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.910697 (E_RNA) where: Base-Base interactions energy: -199.136 where: short stacking energy: -79.050 Base-Backbone interact. energy: -0.047 local terms energy: -86.727352 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -20.027 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: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -258.760071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.760071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.760071 (E_RNA) where: Base-Base interactions energy: -171.244 where: short stacking energy: -83.277 Base-Backbone interact. energy: -0.096 local terms energy: -87.420626 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -21.507 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: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -249.783626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.783626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.783626 (E_RNA) where: Base-Base interactions energy: -163.540 where: short stacking energy: -71.460 Base-Backbone interact. energy: 0.073 local terms energy: -86.998854 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -20.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -245.952660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.952660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.952660 (E_RNA) where: Base-Base interactions energy: -155.358 where: short stacking energy: -69.039 Base-Backbone interact. energy: -0.399 local terms energy: -91.872221 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -17.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.677 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -234.127313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.127313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.127313 (E_RNA) where: Base-Base interactions energy: -147.151 where: short stacking energy: -56.465 Base-Backbone interact. energy: -0.149 local terms energy: -86.827552 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -15.588 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: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -238.418263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.418263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.418263 (E_RNA) where: Base-Base interactions energy: -165.711 where: short stacking energy: -69.556 Base-Backbone interact. energy: -0.174 local terms energy: -72.533459 where: bonds (distance) C4'-P energy: -11.301 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -11.656 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -18.689 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: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -169.044372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.044372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.044372 (E_RNA) where: Base-Base interactions energy: -108.016 where: short stacking energy: -40.836 Base-Backbone interact. energy: -0.423 local terms energy: -61.220372 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -7.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -216.175517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.175517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.175517 (E_RNA) where: Base-Base interactions energy: -141.834 where: short stacking energy: -60.758 Base-Backbone interact. energy: -0.496 local terms energy: -73.845949 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -14.179 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: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -312.587867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.587867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.587867 (E_RNA) where: Base-Base interactions energy: -219.103 where: short stacking energy: -87.860 Base-Backbone interact. energy: -0.714 local terms energy: -93.544744 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -21.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -287.434705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.434705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.434705 (E_RNA) where: Base-Base interactions energy: -199.273 where: short stacking energy: -87.395 Base-Backbone interact. energy: -0.243 local terms energy: -87.918830 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -22.122 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: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -312.229955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.229955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.229955 (E_RNA) where: Base-Base interactions energy: -222.523 where: short stacking energy: -87.607 Base-Backbone interact. energy: -0.310 local terms energy: -89.396649 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -22.073 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: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -262.468695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.468695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.468695 (E_RNA) where: Base-Base interactions energy: -173.880 where: short stacking energy: -69.345 Base-Backbone interact. energy: 0.259 local terms energy: -88.848147 where: bonds (distance) C4'-P energy: -10.141 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -17.972 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: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -244.635925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.635925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.635925 (E_RNA) where: Base-Base interactions energy: -161.992 where: short stacking energy: -73.681 Base-Backbone interact. energy: -0.098 local terms energy: -82.551865 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -18.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -247.531695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.531695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.531695 (E_RNA) where: Base-Base interactions energy: -163.629 where: short stacking energy: -70.564 Base-Backbone interact. energy: -1.516 local terms energy: -86.805685 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -18.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.419 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -220.657360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.657360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.657360 (E_RNA) where: Base-Base interactions energy: -141.458 where: short stacking energy: -56.232 Base-Backbone interact. energy: -0.158 local terms energy: -79.041354 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -15.446 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: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -207.702742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.702742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.702742 (E_RNA) where: Base-Base interactions energy: -139.712 where: short stacking energy: -55.974 Base-Backbone interact. energy: -0.227 local terms energy: -68.073294 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -7.231 tors. eta vs tors. theta energy: -11.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -207.666530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.666530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.666530 (E_RNA) where: Base-Base interactions energy: -134.472 where: short stacking energy: -55.713 Base-Backbone interact. energy: -0.201 local terms energy: -74.490970 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -6.819 tors. eta vs tors. theta energy: -11.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -211.771214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.771214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.771214 (E_RNA) where: Base-Base interactions energy: -129.035 where: short stacking energy: -59.473 Base-Backbone interact. energy: -0.256 local terms energy: -82.920743 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -12.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -295.748579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.748579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.748579 (E_RNA) where: Base-Base interactions energy: -201.645 where: short stacking energy: -86.751 Base-Backbone interact. energy: -0.733 local terms energy: -93.370470 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -21.470 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: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -307.119998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.119998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.119998 (E_RNA) where: Base-Base interactions energy: -215.829 where: short stacking energy: -81.875 Base-Backbone interact. energy: -1.780 local terms energy: -91.864625 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -22.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.354 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -292.850517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.850517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.850517 (E_RNA) where: Base-Base interactions energy: -211.848 where: short stacking energy: -83.525 Base-Backbone interact. energy: -0.164 local terms energy: -80.839002 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -5.928 tors. eta vs tors. theta energy: -21.481 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: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -239.178331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.178331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.178331 (E_RNA) where: Base-Base interactions energy: -154.654 where: short stacking energy: -66.950 Base-Backbone interact. energy: -0.051 local terms energy: -84.473622 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -18.148 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: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -241.838638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.838638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.838638 (E_RNA) where: Base-Base interactions energy: -157.070 where: short stacking energy: -71.005 Base-Backbone interact. energy: -0.668 local terms energy: -84.100494 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -15.485 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: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -264.699138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.699138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.699138 (E_RNA) where: Base-Base interactions energy: -175.481 where: short stacking energy: -75.383 Base-Backbone interact. energy: -0.073 local terms energy: -89.365462 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -14.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -239.237311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.237311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.237311 (E_RNA) where: Base-Base interactions energy: -165.999 where: short stacking energy: -74.789 Base-Backbone interact. energy: -0.354 local terms energy: -73.591580 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -12.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -196.153999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.153999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.153999 (E_RNA) where: Base-Base interactions energy: -124.911 where: short stacking energy: -54.594 Base-Backbone interact. energy: -0.169 local terms energy: -71.381702 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -10.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -207.819348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.819348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.819348 (E_RNA) where: Base-Base interactions energy: -141.232 where: short stacking energy: -62.508 Base-Backbone interact. energy: -0.395 local terms energy: -67.651118 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -6.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -212.170519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.170519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.170519 (E_RNA) where: Base-Base interactions energy: -150.535 where: short stacking energy: -61.063 Base-Backbone interact. energy: -0.351 local terms energy: -61.771276 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -10.026 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -9.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -292.942853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.942853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.942853 (E_RNA) where: Base-Base interactions energy: -206.523 where: short stacking energy: -74.350 Base-Backbone interact. energy: -0.362 local terms energy: -86.057453 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -17.117 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: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -319.508861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.508861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.508861 (E_RNA) where: Base-Base interactions energy: -220.048 where: short stacking energy: -93.533 Base-Backbone interact. energy: -0.486 local terms energy: -98.974934 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -22.611 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: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -291.570487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.570487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.570487 (E_RNA) where: Base-Base interactions energy: -206.309 where: short stacking energy: -86.919 Base-Backbone interact. energy: -0.125 local terms energy: -85.784049 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -17.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -257.374799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.374799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.374799 (E_RNA) where: Base-Base interactions energy: -171.134 where: short stacking energy: -66.252 Base-Backbone interact. energy: 1.421 local terms energy: -87.675347 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -17.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -278.516242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.516242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.516242 (E_RNA) where: Base-Base interactions energy: -179.175 where: short stacking energy: -83.625 Base-Backbone interact. energy: -0.083 local terms energy: -99.257725 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -21.877 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: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -233.263162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.263162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.263162 (E_RNA) where: Base-Base interactions energy: -160.154 where: short stacking energy: -65.543 Base-Backbone interact. energy: -0.802 local terms energy: -72.718795 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -7.234 tors. eta vs tors. theta energy: -12.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -232.500899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.500899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.500899 (E_RNA) where: Base-Base interactions energy: -150.398 where: short stacking energy: -64.445 Base-Backbone interact. energy: -0.178 local terms energy: -83.076840 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -15.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -203.212716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.212716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.212716 (E_RNA) where: Base-Base interactions energy: -132.652 where: short stacking energy: -55.123 Base-Backbone interact. energy: -0.716 local terms energy: -69.844885 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -8.075 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: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -169.242671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.242671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.242671 (E_RNA) where: Base-Base interactions energy: -108.859 where: short stacking energy: -47.307 Base-Backbone interact. energy: -0.406 local terms energy: -59.978049 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -12.155 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -5.850 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: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -228.054671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.054671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.054671 (E_RNA) where: Base-Base interactions energy: -146.919 where: short stacking energy: -67.228 Base-Backbone interact. energy: -0.103 local terms energy: -81.225633 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -14.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -321.456161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.456161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.456161 (E_RNA) where: Base-Base interactions energy: -219.070 where: short stacking energy: -93.144 Base-Backbone interact. energy: -0.523 local terms energy: -101.862974 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -25.269 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: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -289.690101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.690101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.690101 (E_RNA) where: Base-Base interactions energy: -198.847 where: short stacking energy: -82.965 Base-Backbone interact. energy: -0.313 local terms energy: -90.529342 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -16.742 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: 338 Temperature: 1.000000 Total energy: -269.361971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.361971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.361971 (E_RNA) where: Base-Base interactions energy: -172.864 where: short stacking energy: -66.225 Base-Backbone interact. energy: -0.148 local terms energy: -96.350223 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -13.283 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: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -271.046487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.046487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.046487 (E_RNA) where: Base-Base interactions energy: -188.180 where: short stacking energy: -71.270 Base-Backbone interact. energy: -0.039 local terms energy: -82.827354 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -17.029 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: 338 Temperature: 1.100000 Total energy: -240.427869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.427869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.427869 (E_RNA) where: Base-Base interactions energy: -155.539 where: short stacking energy: -69.341 Base-Backbone interact. energy: -0.063 local terms energy: -87.406112 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -16.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.580 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -248.276044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.276044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.276044 (E_RNA) where: Base-Base interactions energy: -165.462 where: short stacking energy: -73.111 Base-Backbone interact. energy: -0.401 local terms energy: -82.412178 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -16.345 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: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -253.157044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.157044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.157044 (E_RNA) where: Base-Base interactions energy: -175.202 where: short stacking energy: -73.726 Base-Backbone interact. energy: -0.021 local terms energy: -77.934277 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -17.341 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: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -227.522716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.522716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.522716 (E_RNA) where: Base-Base interactions energy: -152.780 where: short stacking energy: -67.533 Base-Backbone interact. energy: -0.179 local terms energy: -74.773510 where: bonds (distance) C4'-P energy: -8.092 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -14.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -212.487340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.487340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.487340 (E_RNA) where: Base-Base interactions energy: -144.862 where: short stacking energy: -59.695 Base-Backbone interact. energy: -0.193 local terms energy: -69.372341 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -8.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.941 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -172.194626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.194626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.194626 (E_RNA) where: Base-Base interactions energy: -104.869 where: short stacking energy: -38.214 Base-Backbone interact. energy: -0.118 local terms energy: -67.333673 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -2.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -327.927776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.927776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.927776 (E_RNA) where: Base-Base interactions energy: -230.883 where: short stacking energy: -98.095 Base-Backbone interact. energy: -0.602 local terms energy: -96.442771 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -25.724 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: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -285.338266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.338266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.338266 (E_RNA) where: Base-Base interactions energy: -196.065 where: short stacking energy: -79.220 Base-Backbone interact. energy: -0.376 local terms energy: -88.896847 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -14.146 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: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -281.907768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.907768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.907768 (E_RNA) where: Base-Base interactions energy: -185.602 where: short stacking energy: -87.451 Base-Backbone interact. energy: -0.002 local terms energy: -96.610264 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -277.803746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.803746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.803746 (E_RNA) where: Base-Base interactions energy: -185.394 where: short stacking energy: -75.980 Base-Backbone interact. energy: -0.357 local terms energy: -92.052475 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -19.753 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: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -255.247847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.247847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.247847 (E_RNA) where: Base-Base interactions energy: -168.037 where: short stacking energy: -76.684 Base-Backbone interact. energy: -0.000 local terms energy: -88.146588 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -17.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -246.084363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.084363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.084363 (E_RNA) where: Base-Base interactions energy: -166.940 where: short stacking energy: -70.117 Base-Backbone interact. energy: -0.269 local terms energy: -79.282814 where: bonds (distance) C4'-P energy: -8.382 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -18.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -246.902552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.902552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.902552 (E_RNA) where: Base-Base interactions energy: -161.806 where: short stacking energy: -75.780 Base-Backbone interact. energy: -0.019 local terms energy: -86.286513 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -18.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -219.958447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.958447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.958447 (E_RNA) where: Base-Base interactions energy: -145.316 where: short stacking energy: -61.449 Base-Backbone interact. energy: 2.223 local terms energy: -78.502479 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -17.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -219.687800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.687800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.687800 (E_RNA) where: Base-Base interactions energy: -150.294 where: short stacking energy: -57.491 Base-Backbone interact. energy: -0.150 local terms energy: -69.401127 where: bonds (distance) C4'-P energy: -10.392 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -9.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -182.653930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.653930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.653930 (E_RNA) where: Base-Base interactions energy: -109.590 where: short stacking energy: -48.837 Base-Backbone interact. energy: -0.599 local terms energy: -72.465049 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -11.013 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: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -322.823215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.823215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.823215 (E_RNA) where: Base-Base interactions energy: -230.867 where: short stacking energy: -97.963 Base-Backbone interact. energy: -0.298 local terms energy: -91.658307 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -22.258 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: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -298.671983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.671983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.671983 (E_RNA) where: Base-Base interactions energy: -217.514 where: short stacking energy: -79.836 Base-Backbone interact. energy: -0.197 local terms energy: -80.960278 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -18.525 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: 340 Temperature: 1.000000 Total energy: -287.837614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.837614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.837614 (E_RNA) where: Base-Base interactions energy: -193.999 where: short stacking energy: -76.163 Base-Backbone interact. energy: -0.032 local terms energy: -93.806275 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -20.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -281.163458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.163458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.163458 (E_RNA) where: Base-Base interactions energy: -189.030 where: short stacking energy: -83.311 Base-Backbone interact. energy: 0.168 local terms energy: -92.301105 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -20.597 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: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -251.079649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.079649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.079649 (E_RNA) where: Base-Base interactions energy: -173.085 where: short stacking energy: -82.013 Base-Backbone interact. energy: -0.025 local terms energy: -77.969833 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -17.593 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: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -254.840209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.840209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.840209 (E_RNA) where: Base-Base interactions energy: -176.865 where: short stacking energy: -82.551 Base-Backbone interact. energy: -0.642 local terms energy: -81.733919 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -19.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.400 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -238.409462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.409462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.409462 (E_RNA) where: Base-Base interactions energy: -156.816 where: short stacking energy: -65.481 Base-Backbone interact. energy: -0.396 local terms energy: -81.197804 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -14.373 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: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -235.980058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.980058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.980058 (E_RNA) where: Base-Base interactions energy: -168.465 where: short stacking energy: -73.012 Base-Backbone interact. energy: 1.007 local terms energy: -68.521716 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -7.334 tors. eta vs tors. theta energy: -14.765 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: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -185.197964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.197964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.197964 (E_RNA) where: Base-Base interactions energy: -117.712 where: short stacking energy: -45.635 Base-Backbone interact. energy: 0.451 local terms energy: -69.984877 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -6.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.048 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -201.339713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.339713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.339713 (E_RNA) where: Base-Base interactions energy: -139.581 where: short stacking energy: -60.085 Base-Backbone interact. energy: -0.921 local terms energy: -61.535745 where: bonds (distance) C4'-P energy: -11.021 bonds (distance) P-C4' energy: -11.155 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -12.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -322.076060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.076060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.076060 (E_RNA) where: Base-Base interactions energy: -225.564 where: short stacking energy: -87.855 Base-Backbone interact. energy: -0.387 local terms energy: -96.124776 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -23.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -289.739074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.739074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.739074 (E_RNA) where: Base-Base interactions energy: -193.807 where: short stacking energy: -87.384 Base-Backbone interact. energy: -0.025 local terms energy: -95.907961 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -23.437 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: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -288.786118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.786118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.786118 (E_RNA) where: Base-Base interactions energy: -198.795 where: short stacking energy: -86.799 Base-Backbone interact. energy: -1.856 local terms energy: -88.134873 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -24.147 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: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -271.027381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.027381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.027381 (E_RNA) where: Base-Base interactions energy: -191.729 where: short stacking energy: -75.837 Base-Backbone interact. energy: 0.121 local terms energy: -79.419350 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -16.915 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: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -256.400987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.400987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.400987 (E_RNA) where: Base-Base interactions energy: -181.292 where: short stacking energy: -67.261 Base-Backbone interact. energy: -0.231 local terms energy: -75.240906 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -7.160 tors. eta vs tors. theta energy: -14.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -245.899511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.899511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.899511 (E_RNA) where: Base-Base interactions energy: -162.425 where: short stacking energy: -77.232 Base-Backbone interact. energy: -0.319 local terms energy: -83.155592 where: bonds (distance) C4'-P energy: -10.977 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -19.513 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: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -241.759584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.759584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.759584 (E_RNA) where: Base-Base interactions energy: -167.417 where: short stacking energy: -80.306 Base-Backbone interact. energy: -0.099 local terms energy: -74.243576 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -17.252 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: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -231.345160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.345160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.345160 (E_RNA) where: Base-Base interactions energy: -152.500 where: short stacking energy: -70.385 Base-Backbone interact. energy: -0.219 local terms energy: -78.625917 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -11.131 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -15.036 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: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -188.208327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.208327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.208327 (E_RNA) where: Base-Base interactions energy: -111.031 where: short stacking energy: -45.253 Base-Backbone interact. energy: -0.854 local terms energy: -80.220903 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -11.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.898 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -231.879681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.879681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.879681 (E_RNA) where: Base-Base interactions energy: -153.235 where: short stacking energy: -68.814 Base-Backbone interact. energy: -0.142 local terms energy: -78.534554 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -15.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -320.018279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.018279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.018279 (E_RNA) where: Base-Base interactions energy: -217.804 where: short stacking energy: -89.931 Base-Backbone interact. energy: -0.147 local terms energy: -102.067114 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -25.806 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: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -272.496009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.496009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.496009 (E_RNA) where: Base-Base interactions energy: -182.225 where: short stacking energy: -89.594 Base-Backbone interact. energy: -0.073 local terms energy: -90.197731 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -23.166 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: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -316.045499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.045499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.045499 (E_RNA) where: Base-Base interactions energy: -214.063 where: short stacking energy: -86.804 Base-Backbone interact. energy: -1.325 local terms energy: -100.657511 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -25.368 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: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -275.899269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.899269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.899269 (E_RNA) where: Base-Base interactions energy: -183.765 where: short stacking energy: -75.323 Base-Backbone interact. energy: -0.183 local terms energy: -91.950999 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -21.508 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: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -271.467891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.467891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.467891 (E_RNA) where: Base-Base interactions energy: -180.994 where: short stacking energy: -64.917 Base-Backbone interact. energy: -0.059 local terms energy: -90.417464 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -16.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -247.008818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.008818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.008818 (E_RNA) where: Base-Base interactions energy: -166.878 where: short stacking energy: -70.773 Base-Backbone interact. energy: -0.370 local terms energy: -81.085527 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -16.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -234.963954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.963954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.963954 (E_RNA) where: Base-Base interactions energy: -154.048 where: short stacking energy: -69.636 Base-Backbone interact. energy: -0.746 local terms energy: -82.898817 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -20.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.729 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -231.336367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.336367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.336367 (E_RNA) where: Base-Base interactions energy: -154.209 where: short stacking energy: -69.624 Base-Backbone interact. energy: -0.107 local terms energy: -77.020066 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -11.816 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: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -227.062534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.062534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.062534 (E_RNA) where: Base-Base interactions energy: -147.252 where: short stacking energy: -62.691 Base-Backbone interact. energy: -0.346 local terms energy: -79.748048 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -13.567 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: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -190.264288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.264288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.264288 (E_RNA) where: Base-Base interactions energy: -119.588 where: short stacking energy: -58.098 Base-Backbone interact. energy: -0.319 local terms energy: -71.521688 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -14.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -319.292481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.292481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.292481 (E_RNA) where: Base-Base interactions energy: -229.219 where: short stacking energy: -89.247 Base-Backbone interact. energy: -0.416 local terms energy: -89.658042 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -20.156 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: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -327.407837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.407837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.407837 (E_RNA) where: Base-Base interactions energy: -228.991 where: short stacking energy: -95.221 Base-Backbone interact. energy: 0.968 local terms energy: -99.385670 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -24.872 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: 343 Temperature: 1.000000 Total energy: -265.922631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.922631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.922631 (E_RNA) where: Base-Base interactions energy: -173.259 where: short stacking energy: -83.918 Base-Backbone interact. energy: -0.025 local terms energy: -92.638410 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -23.555 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: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -282.799725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.799725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.799725 (E_RNA) where: Base-Base interactions energy: -196.372 where: short stacking energy: -78.756 Base-Backbone interact. energy: -0.144 local terms energy: -88.431639 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -21.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.147 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -265.905422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.905422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.905422 (E_RNA) where: Base-Base interactions energy: -178.781 where: short stacking energy: -78.682 Base-Backbone interact. energy: -0.808 local terms energy: -86.316299 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -18.080 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: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -243.098360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.098360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.098360 (E_RNA) where: Base-Base interactions energy: -157.218 where: short stacking energy: -86.174 Base-Backbone interact. energy: -0.233 local terms energy: -87.642732 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -21.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.996 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -242.747900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.747900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.747900 (E_RNA) where: Base-Base interactions energy: -156.098 where: short stacking energy: -74.442 Base-Backbone interact. energy: 0.430 local terms energy: -87.496555 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -18.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -234.031792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.031792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.031792 (E_RNA) where: Base-Base interactions energy: -154.058 where: short stacking energy: -70.215 Base-Backbone interact. energy: -0.126 local terms energy: -81.567535 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -12.477 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: 1.719 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -226.646251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.646251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.646251 (E_RNA) where: Base-Base interactions energy: -152.362 where: short stacking energy: -63.036 Base-Backbone interact. energy: -0.069 local terms energy: -74.391978 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -17.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -203.392118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.392118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.392118 (E_RNA) where: Base-Base interactions energy: -129.594 where: short stacking energy: -46.901 Base-Backbone interact. energy: -0.214 local terms energy: -73.584174 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -10.831 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: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -324.841157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.841157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.841157 (E_RNA) where: Base-Base interactions energy: -223.739 where: short stacking energy: -98.121 Base-Backbone interact. energy: -0.510 local terms energy: -100.591478 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -25.604 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: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -317.439185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.439185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.439185 (E_RNA) where: Base-Base interactions energy: -224.513 where: short stacking energy: -82.924 Base-Backbone interact. energy: -0.377 local terms energy: -92.549843 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -7.205 tors. eta vs tors. theta energy: -23.967 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: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -286.594786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.594786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.594786 (E_RNA) where: Base-Base interactions energy: -201.373 where: short stacking energy: -82.045 Base-Backbone interact. energy: -0.157 local terms energy: -85.581537 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -18.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -259.854590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.854590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.854590 (E_RNA) where: Base-Base interactions energy: -178.306 where: short stacking energy: -73.106 Base-Backbone interact. energy: 0.377 local terms energy: -81.926373 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -13.518 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: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -251.848840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.848840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.848840 (E_RNA) where: Base-Base interactions energy: -163.102 where: short stacking energy: -61.142 Base-Backbone interact. energy: -0.466 local terms energy: -88.281389 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -17.600 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: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -243.745856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.745856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.745856 (E_RNA) where: Base-Base interactions energy: -161.241 where: short stacking energy: -77.132 Base-Backbone interact. energy: -0.189 local terms energy: -82.315075 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -20.435 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: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -234.972181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.972181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.972181 (E_RNA) where: Base-Base interactions energy: -157.140 where: short stacking energy: -68.672 Base-Backbone interact. energy: -0.522 local terms energy: -77.350047 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -19.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -219.498332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.498332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.498332 (E_RNA) where: Base-Base interactions energy: -144.931 where: short stacking energy: -58.895 Base-Backbone interact. energy: -0.389 local terms energy: -74.661760 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -8.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -218.900152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.900152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.900152 (E_RNA) where: Base-Base interactions energy: -142.046 where: short stacking energy: -53.039 Base-Backbone interact. energy: -0.173 local terms energy: -77.411947 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -11.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -196.886116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.886116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.886116 (E_RNA) where: Base-Base interactions energy: -138.782 where: short stacking energy: -41.972 Base-Backbone interact. energy: 1.118 local terms energy: -59.222120 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -12.948 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -1.712 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: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -327.808333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.808333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.808333 (E_RNA) where: Base-Base interactions energy: -228.618 where: short stacking energy: -94.911 Base-Backbone interact. energy: -0.211 local terms energy: -98.979806 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -27.087 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: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -301.290241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.290241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.290241 (E_RNA) where: Base-Base interactions energy: -206.940 where: short stacking energy: -81.911 Base-Backbone interact. energy: -0.259 local terms energy: -94.398381 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -19.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -320.798293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.798293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.798293 (E_RNA) where: Base-Base interactions energy: -219.977 where: short stacking energy: -92.434 Base-Backbone interact. energy: 0.242 local terms energy: -101.063884 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -27.713 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: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -247.266316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.266316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.266316 (E_RNA) where: Base-Base interactions energy: -167.011 where: short stacking energy: -77.848 Base-Backbone interact. energy: -1.104 local terms energy: -79.986629 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -16.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -254.589933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.589933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.589933 (E_RNA) where: Base-Base interactions energy: -162.845 where: short stacking energy: -74.153 Base-Backbone interact. energy: -0.085 local terms energy: -91.659416 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -20.158 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: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -238.936897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.936897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.936897 (E_RNA) where: Base-Base interactions energy: -159.675 where: short stacking energy: -65.200 Base-Backbone interact. energy: -0.549 local terms energy: -78.955977 where: bonds (distance) C4'-P energy: -11.227 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -16.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -241.367241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.367241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.367241 (E_RNA) where: Base-Base interactions energy: -160.049 where: short stacking energy: -75.939 Base-Backbone interact. energy: -0.189 local terms energy: -81.128686 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -10.304 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: 345 Temperature: 1.250000 Total energy: -244.396447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.396447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.396447 (E_RNA) where: Base-Base interactions energy: -156.876 where: short stacking energy: -72.235 Base-Backbone interact. energy: -1.039 local terms energy: -88.413568 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -21.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.933 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -215.956267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.956267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.956267 (E_RNA) where: Base-Base interactions energy: -146.610 where: short stacking energy: -59.262 Base-Backbone interact. energy: -0.969 local terms energy: -68.683924 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -11.397 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -11.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -212.002858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.002858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.002858 (E_RNA) where: Base-Base interactions energy: -141.331 where: short stacking energy: -59.425 Base-Backbone interact. energy: -0.524 local terms energy: -70.147219 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: -8.186 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: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -329.176244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.176244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.176244 (E_RNA) where: Base-Base interactions energy: -230.414 where: short stacking energy: -94.021 Base-Backbone interact. energy: -0.311 local terms energy: -98.451520 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -25.125 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: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -302.683262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.683262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.683262 (E_RNA) where: Base-Base interactions energy: -213.818 where: short stacking energy: -91.345 Base-Backbone interact. energy: -0.625 local terms energy: -88.240094 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -24.465 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: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -310.389403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.389403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.389403 (E_RNA) where: Base-Base interactions energy: -214.828 where: short stacking energy: -92.827 Base-Backbone interact. energy: -0.344 local terms energy: -95.217715 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -26.878 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: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -258.135236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.135236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.135236 (E_RNA) where: Base-Base interactions energy: -167.154 where: short stacking energy: -75.082 Base-Backbone interact. energy: -0.710 local terms energy: -90.271881 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -16.676 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: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -251.267388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.267388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.267388 (E_RNA) where: Base-Base interactions energy: -164.036 where: short stacking energy: -79.433 Base-Backbone interact. energy: -0.645 local terms energy: -87.016796 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -13.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -255.616251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.616251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.616251 (E_RNA) where: Base-Base interactions energy: -173.605 where: short stacking energy: -78.941 Base-Backbone interact. energy: -0.091 local terms energy: -81.920962 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -17.896 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: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -255.986145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.986145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.986145 (E_RNA) where: Base-Base interactions energy: -169.438 where: short stacking energy: -80.541 Base-Backbone interact. energy: -0.047 local terms energy: -88.029975 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -10.431 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: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -220.035559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.035559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.035559 (E_RNA) where: Base-Base interactions energy: -141.281 where: short stacking energy: -69.143 Base-Backbone interact. energy: -0.001 local terms energy: -78.753702 where: bonds (distance) C4'-P energy: -11.781 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -20.436 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: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -216.758678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.758678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.758678 (E_RNA) where: Base-Base interactions energy: -148.309 where: short stacking energy: -66.923 Base-Backbone interact. energy: -0.320 local terms energy: -68.130240 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -12.316 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -8.245 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: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -212.796733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.796733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.796733 (E_RNA) where: Base-Base interactions energy: -144.073 where: short stacking energy: -67.573 Base-Backbone interact. energy: 0.304 local terms energy: -69.026934 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -12.865 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -12.255 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: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -327.409043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.409043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.409043 (E_RNA) where: Base-Base interactions energy: -234.954 where: short stacking energy: -93.746 Base-Backbone interact. energy: -0.179 local terms energy: -92.276365 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -20.967 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: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -309.263706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.263706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.263706 (E_RNA) where: Base-Base interactions energy: -213.347 where: short stacking energy: -88.230 Base-Backbone interact. energy: -0.633 local terms energy: -95.973788 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -26.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -301.162731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.162731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.162731 (E_RNA) where: Base-Base interactions energy: -214.021 where: short stacking energy: -84.309 Base-Backbone interact. energy: -0.175 local terms energy: -86.967512 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -20.367 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: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -264.562462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.562462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.562462 (E_RNA) where: Base-Base interactions energy: -180.426 where: short stacking energy: -73.489 Base-Backbone interact. energy: -0.866 local terms energy: -83.270708 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -16.877 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: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -248.263314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.263314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.263314 (E_RNA) where: Base-Base interactions energy: -161.885 where: short stacking energy: -65.771 Base-Backbone interact. energy: -0.166 local terms energy: -86.212261 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -19.800 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: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -247.948958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.948958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.948958 (E_RNA) where: Base-Base interactions energy: -170.129 where: short stacking energy: -72.838 Base-Backbone interact. energy: -0.748 local terms energy: -77.071717 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -13.083 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -15.473 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: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -246.886445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.886445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.886445 (E_RNA) where: Base-Base interactions energy: -164.198 where: short stacking energy: -73.115 Base-Backbone interact. energy: -0.238 local terms energy: -82.450460 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -17.043 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: 8, replica: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -223.785287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.785287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.785287 (E_RNA) where: Base-Base interactions energy: -148.859 where: short stacking energy: -69.830 Base-Backbone interact. energy: -0.306 local terms energy: -74.620252 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -17.383 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: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -225.045624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.045624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.045624 (E_RNA) where: Base-Base interactions energy: -152.623 where: short stacking energy: -69.102 Base-Backbone interact. energy: -0.213 local terms energy: -72.745601 where: bonds (distance) C4'-P energy: -11.373 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -12.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -181.401463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.401463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.401463 (E_RNA) where: Base-Base interactions energy: -108.414 where: short stacking energy: -47.946 Base-Backbone interact. energy: -0.156 local terms energy: -72.831789 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -13.279 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: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -331.684618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.684618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.684618 (E_RNA) where: Base-Base interactions energy: -235.143 where: short stacking energy: -92.929 Base-Backbone interact. energy: -0.046 local terms energy: -96.494965 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -27.921 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: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -308.949568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.949568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.949568 (E_RNA) where: Base-Base interactions energy: -212.909 where: short stacking energy: -79.907 Base-Backbone interact. energy: -0.851 local terms energy: -95.399871 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -23.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -268.629663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.629663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.629663 (E_RNA) where: Base-Base interactions energy: -179.369 where: short stacking energy: -74.257 Base-Backbone interact. energy: -0.427 local terms energy: -88.833838 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -12.336 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: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -300.660157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.660157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.660157 (E_RNA) where: Base-Base interactions energy: -209.731 where: short stacking energy: -88.247 Base-Backbone interact. energy: -0.273 local terms energy: -90.656743 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -20.410 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: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -256.341814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.341814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.341814 (E_RNA) where: Base-Base interactions energy: -167.356 where: short stacking energy: -79.024 Base-Backbone interact. energy: -0.101 local terms energy: -88.883998 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -18.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -254.445661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.445661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.445661 (E_RNA) where: Base-Base interactions energy: -167.213 where: short stacking energy: -78.757 Base-Backbone interact. energy: -0.207 local terms energy: -87.725924 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -13.742 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: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -239.416231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.416231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.416231 (E_RNA) where: Base-Base interactions energy: -159.752 where: short stacking energy: -71.486 Base-Backbone interact. energy: -0.231 local terms energy: -79.433388 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -11.825 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: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -217.813767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.813767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.813767 (E_RNA) where: Base-Base interactions energy: -139.496 where: short stacking energy: -58.951 Base-Backbone interact. energy: -0.085 local terms energy: -79.430728 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -11.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -222.890502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.890502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.890502 (E_RNA) where: Base-Base interactions energy: -141.335 where: short stacking energy: -65.433 Base-Backbone interact. energy: -0.114 local terms energy: -82.212922 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -20.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -210.438422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.438422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.438422 (E_RNA) where: Base-Base interactions energy: -132.326 where: short stacking energy: -58.660 Base-Backbone interact. energy: -0.008 local terms energy: -78.105031 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -11.649 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: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -336.545048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.545048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.545048 (E_RNA) where: Base-Base interactions energy: -239.040 where: short stacking energy: -97.771 Base-Backbone interact. energy: -0.418 local terms energy: -97.087352 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -25.152 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: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -325.418194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.418194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.418194 (E_RNA) where: Base-Base interactions energy: -219.265 where: short stacking energy: -86.020 Base-Backbone interact. energy: 0.115 local terms energy: -106.268675 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -27.323 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: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -273.691860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.691860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.691860 (E_RNA) where: Base-Base interactions energy: -174.758 where: short stacking energy: -81.175 Base-Backbone interact. energy: -1.803 local terms energy: -97.557934 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -22.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -256.632935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.632935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.632935 (E_RNA) where: Base-Base interactions energy: -167.689 where: short stacking energy: -75.098 Base-Backbone interact. energy: -0.165 local terms energy: -88.778569 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -19.085 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: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -258.657965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.657965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.657965 (E_RNA) where: Base-Base interactions energy: -176.048 where: short stacking energy: -70.693 Base-Backbone interact. energy: -0.151 local terms energy: -82.458054 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -13.283 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: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -264.319580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.319580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.319580 (E_RNA) where: Base-Base interactions energy: -175.736 where: short stacking energy: -78.674 Base-Backbone interact. energy: -0.139 local terms energy: -88.444852 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -18.036 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: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -247.202792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.202792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.202792 (E_RNA) where: Base-Base interactions energy: -163.735 where: short stacking energy: -67.837 Base-Backbone interact. energy: -1.111 local terms energy: -82.356388 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -11.687 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: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -223.741910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.741910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.741910 (E_RNA) where: Base-Base interactions energy: -147.576 where: short stacking energy: -61.811 Base-Backbone interact. energy: -0.599 local terms energy: -75.566578 where: bonds (distance) C4'-P energy: -11.466 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -12.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -211.787271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.787271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.787271 (E_RNA) where: Base-Base interactions energy: -144.327 where: short stacking energy: -59.999 Base-Backbone interact. energy: -0.447 local terms energy: -70.395069 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -8.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.382 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -196.082192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.082192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.082192 (E_RNA) where: Base-Base interactions energy: -144.919 where: short stacking energy: -59.915 Base-Backbone interact. energy: -1.610 local terms energy: -56.058019 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -12.407 flat angles C4'-P-C4' energy: -11.190 flat angles P-C4'-P energy: -5.933 tors. eta vs tors. theta energy: -9.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.505 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -331.510628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.510628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.510628 (E_RNA) where: Base-Base interactions energy: -230.860 where: short stacking energy: -91.611 Base-Backbone interact. energy: -0.324 local terms energy: -100.326358 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -28.240 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: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -327.979113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.979113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.979113 (E_RNA) where: Base-Base interactions energy: -229.815 where: short stacking energy: -94.019 Base-Backbone interact. energy: -1.065 local terms energy: -97.099640 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -26.122 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: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -277.729513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.729513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.729513 (E_RNA) where: Base-Base interactions energy: -187.833 where: short stacking energy: -78.763 Base-Backbone interact. energy: -0.621 local terms energy: -89.274956 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -20.469 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: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -252.840926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.840926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.840926 (E_RNA) where: Base-Base interactions energy: -180.189 where: short stacking energy: -72.721 Base-Backbone interact. energy: -0.074 local terms energy: -72.578208 where: bonds (distance) C4'-P energy: -10.687 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -16.000 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: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -255.448588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.448588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.448588 (E_RNA) where: Base-Base interactions energy: -171.110 where: short stacking energy: -83.888 Base-Backbone interact. energy: -0.119 local terms energy: -84.931956 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -19.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -239.479428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.479428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.479428 (E_RNA) where: Base-Base interactions energy: -155.476 where: short stacking energy: -61.827 Base-Backbone interact. energy: -0.529 local terms energy: -84.514269 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -14.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -242.983481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.983481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.983481 (E_RNA) where: Base-Base interactions energy: -162.570 where: short stacking energy: -75.957 Base-Backbone interact. energy: -1.712 local terms energy: -78.915905 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -20.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -219.815164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.815164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.815164 (E_RNA) where: Base-Base interactions energy: -144.980 where: short stacking energy: -66.900 Base-Backbone interact. energy: 0.725 local terms energy: -75.559752 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -9.166 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: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -226.384465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.384465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.384465 (E_RNA) where: Base-Base interactions energy: -146.801 where: short stacking energy: -62.821 Base-Backbone interact. energy: -0.337 local terms energy: -79.443531 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -15.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -228.678272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.678272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.678272 (E_RNA) where: Base-Base interactions energy: -146.136 where: short stacking energy: -65.794 Base-Backbone interact. energy: -0.288 local terms energy: -82.254813 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -15.023 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: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -326.700602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.700602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.700602 (E_RNA) where: Base-Base interactions energy: -224.234 where: short stacking energy: -87.887 Base-Backbone interact. energy: -0.026 local terms energy: -102.440057 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -24.806 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: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -296.350477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.350477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.350477 (E_RNA) where: Base-Base interactions energy: -203.831 where: short stacking energy: -88.401 Base-Backbone interact. energy: -0.254 local terms energy: -92.265202 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -24.710 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: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -309.946509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.946509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.946509 (E_RNA) where: Base-Base interactions energy: -207.278 where: short stacking energy: -85.524 Base-Backbone interact. energy: 0.179 local terms energy: -102.847180 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -24.745 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: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -252.330106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.330106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.330106 (E_RNA) where: Base-Base interactions energy: -169.323 where: short stacking energy: -66.923 Base-Backbone interact. energy: -0.519 local terms energy: -82.488578 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -17.069 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: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -246.921582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.921582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.921582 (E_RNA) where: Base-Base interactions energy: -158.102 where: short stacking energy: -67.721 Base-Backbone interact. energy: 0.583 local terms energy: -89.402803 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -15.475 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: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -241.020788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.020788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.020788 (E_RNA) where: Base-Base interactions energy: -169.233 where: short stacking energy: -74.384 Base-Backbone interact. energy: -1.052 local terms energy: -75.516423 where: bonds (distance) C4'-P energy: -12.577 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -14.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.781 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -232.524984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.524984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.524984 (E_RNA) where: Base-Base interactions energy: -147.410 where: short stacking energy: -64.942 Base-Backbone interact. energy: 0.003 local terms energy: -85.117576 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -15.593 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: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -225.244781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.244781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.244781 (E_RNA) where: Base-Base interactions energy: -153.506 where: short stacking energy: -67.807 Base-Backbone interact. energy: -0.002 local terms energy: -71.736956 where: bonds (distance) C4'-P energy: -9.501 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -12.249 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: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -203.701196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.701196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.701196 (E_RNA) where: Base-Base interactions energy: -127.968 where: short stacking energy: -54.113 Base-Backbone interact. energy: -0.198 local terms energy: -75.535008 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -12.120 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: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -205.574032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.574032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.574032 (E_RNA) where: Base-Base interactions energy: -134.093 where: short stacking energy: -51.795 Base-Backbone interact. energy: -0.465 local terms energy: -71.015226 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -10.046 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: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -321.319152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.319152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.319152 (E_RNA) where: Base-Base interactions energy: -218.790 where: short stacking energy: -88.561 Base-Backbone interact. energy: -0.648 local terms energy: -102.252570 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -26.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -294.529943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.529943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.529943 (E_RNA) where: Base-Base interactions energy: -201.150 where: short stacking energy: -79.346 Base-Backbone interact. energy: -0.021 local terms energy: -93.359604 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -22.411 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: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -302.156094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.156094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.156094 (E_RNA) where: Base-Base interactions energy: -205.612 where: short stacking energy: -82.604 Base-Backbone interact. energy: -0.230 local terms energy: -96.325000 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -23.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -254.750833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.750833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.750833 (E_RNA) where: Base-Base interactions energy: -162.435 where: short stacking energy: -75.204 Base-Backbone interact. energy: -0.863 local terms energy: -91.981681 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -15.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -242.818034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.818034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.818034 (E_RNA) where: Base-Base interactions energy: -164.129 where: short stacking energy: -76.703 Base-Backbone interact. energy: -0.919 local terms energy: -79.489685 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -11.347 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -15.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -252.771412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.771412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.771412 (E_RNA) where: Base-Base interactions energy: -176.363 where: short stacking energy: -68.995 Base-Backbone interact. energy: -0.503 local terms energy: -79.455554 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -11.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.550 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -233.716456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.716456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.716456 (E_RNA) where: Base-Base interactions energy: -149.014 where: short stacking energy: -64.331 Base-Backbone interact. energy: -0.103 local terms energy: -84.600061 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -11.227 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: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -212.128476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.128476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.128476 (E_RNA) where: Base-Base interactions energy: -136.973 where: short stacking energy: -61.229 Base-Backbone interact. energy: -0.171 local terms energy: -75.164985 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -12.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -222.864617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.864617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.864617 (E_RNA) where: Base-Base interactions energy: -147.403 where: short stacking energy: -63.480 Base-Backbone interact. energy: 0.642 local terms energy: -78.488461 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -14.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.385 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -228.109938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.109938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.109938 (E_RNA) where: Base-Base interactions energy: -145.111 where: short stacking energy: -65.866 Base-Backbone interact. energy: -0.504 local terms energy: -82.641875 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -18.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -324.384082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.384082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.384082 (E_RNA) where: Base-Base interactions energy: -227.906 where: short stacking energy: -92.104 Base-Backbone interact. energy: -0.323 local terms energy: -96.155823 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -23.855 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: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -298.485231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.485231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.485231 (E_RNA) where: Base-Base interactions energy: -206.347 where: short stacking energy: -82.363 Base-Backbone interact. energy: -0.788 local terms energy: -91.706436 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -21.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -282.154978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.154978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.154978 (E_RNA) where: Base-Base interactions energy: -194.977 where: short stacking energy: -84.117 Base-Backbone interact. energy: -0.451 local terms energy: -87.398737 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -16.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -260.956794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.956794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.956794 (E_RNA) where: Base-Base interactions energy: -168.147 where: short stacking energy: -78.981 Base-Backbone interact. energy: -0.258 local terms energy: -92.552388 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -21.343 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: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -282.892196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.892196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.892196 (E_RNA) where: Base-Base interactions energy: -194.339 where: short stacking energy: -83.675 Base-Backbone interact. energy: -0.269 local terms energy: -88.283945 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -19.783 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: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -236.348037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.348037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.348037 (E_RNA) where: Base-Base interactions energy: -155.900 where: short stacking energy: -69.306 Base-Backbone interact. energy: -0.083 local terms energy: -81.069124 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -15.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -243.523421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.523421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.523421 (E_RNA) where: Base-Base interactions energy: -162.755 where: short stacking energy: -72.541 Base-Backbone interact. energy: -0.065 local terms energy: -80.703551 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -16.304 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: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -211.119415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.119415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.119415 (E_RNA) where: Base-Base interactions energy: -133.702 where: short stacking energy: -58.463 Base-Backbone interact. energy: -0.619 local terms energy: -76.799048 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -8.560 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: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -228.327840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.327840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.327840 (E_RNA) where: Base-Base interactions energy: -149.918 where: short stacking energy: -66.177 Base-Backbone interact. energy: -0.554 local terms energy: -79.009503 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -12.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -218.263541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.263541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.263541 (E_RNA) where: Base-Base interactions energy: -149.833 where: short stacking energy: -62.478 Base-Backbone interact. energy: -0.572 local terms energy: -70.539606 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -13.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.681 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -328.737393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.737393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.737393 (E_RNA) where: Base-Base interactions energy: -233.261 where: short stacking energy: -95.921 Base-Backbone interact. energy: 0.249 local terms energy: -95.850402 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -16.449 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: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -300.035324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.035324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.035324 (E_RNA) where: Base-Base interactions energy: -207.074 where: short stacking energy: -77.782 Base-Backbone interact. energy: -0.529 local terms energy: -92.432938 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -21.096 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: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -277.278520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.278520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.278520 (E_RNA) where: Base-Base interactions energy: -191.134 where: short stacking energy: -96.755 Base-Backbone interact. energy: -0.292 local terms energy: -88.752016 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -24.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.900 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -272.955089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.955089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.955089 (E_RNA) where: Base-Base interactions energy: -188.384 where: short stacking energy: -70.596 Base-Backbone interact. energy: -0.821 local terms energy: -83.749831 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -18.917 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: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -276.168430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.168430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.168430 (E_RNA) where: Base-Base interactions energy: -182.988 where: short stacking energy: -74.858 Base-Backbone interact. energy: -0.024 local terms energy: -93.156185 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -15.422 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: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -257.312442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.312442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.312442 (E_RNA) where: Base-Base interactions energy: -167.439 where: short stacking energy: -69.206 Base-Backbone interact. energy: -0.128 local terms energy: -89.745222 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -15.241 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: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -243.578523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.578523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.578523 (E_RNA) where: Base-Base interactions energy: -159.908 where: short stacking energy: -77.134 Base-Backbone interact. energy: -0.162 local terms energy: -83.508289 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -12.509 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -21.329 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: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -227.763182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.763182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.763182 (E_RNA) where: Base-Base interactions energy: -148.592 where: short stacking energy: -67.867 Base-Backbone interact. energy: -0.223 local terms energy: -79.326271 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -17.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -231.446311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.446311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.446311 (E_RNA) where: Base-Base interactions energy: -159.776 where: short stacking energy: -69.320 Base-Backbone interact. energy: -0.346 local terms energy: -71.324543 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -12.158 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -18.276 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: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -225.023005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.023005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.023005 (E_RNA) where: Base-Base interactions energy: -149.146 where: short stacking energy: -62.916 Base-Backbone interact. energy: -0.297 local terms energy: -75.579807 where: bonds (distance) C4'-P energy: -10.415 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -16.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -329.288273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.288273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.288273 (E_RNA) where: Base-Base interactions energy: -231.896 where: short stacking energy: -91.780 Base-Backbone interact. energy: -0.151 local terms energy: -97.241314 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -24.683 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: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -280.662302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.662302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.662302 (E_RNA) where: Base-Base interactions energy: -192.960 where: short stacking energy: -86.594 Base-Backbone interact. energy: -0.102 local terms energy: -87.600599 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -12.100 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: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -292.866954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.866954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.866954 (E_RNA) where: Base-Base interactions energy: -202.527 where: short stacking energy: -82.475 Base-Backbone interact. energy: -0.449 local terms energy: -89.890877 where: bonds (distance) C4'-P energy: -11.496 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -20.792 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: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -284.840432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.840432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.840432 (E_RNA) where: Base-Base interactions energy: -197.820 where: short stacking energy: -83.927 Base-Backbone interact. energy: -0.560 local terms energy: -86.771052 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -19.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -241.626244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.626244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.626244 (E_RNA) where: Base-Base interactions energy: -159.927 where: short stacking energy: -63.542 Base-Backbone interact. energy: 0.303 local terms energy: -82.002839 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -11.656 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: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -258.801889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.801889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.801889 (E_RNA) where: Base-Base interactions energy: -161.512 where: short stacking energy: -80.128 Base-Backbone interact. energy: -0.676 local terms energy: -96.968698 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -18.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -236.313487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.313487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.313487 (E_RNA) where: Base-Base interactions energy: -149.964 where: short stacking energy: -65.900 Base-Backbone interact. energy: -0.549 local terms energy: -85.800044 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -17.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -238.559566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.559566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.559566 (E_RNA) where: Base-Base interactions energy: -152.593 where: short stacking energy: -66.385 Base-Backbone interact. energy: -0.365 local terms energy: -85.601109 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -6.505 tors. eta vs tors. theta energy: -18.644 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: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -225.322421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.322421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.322421 (E_RNA) where: Base-Base interactions energy: -146.913 where: short stacking energy: -66.884 Base-Backbone interact. energy: -0.022 local terms energy: -78.558780 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -12.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -222.454841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.454841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.454841 (E_RNA) where: Base-Base interactions energy: -152.419 where: short stacking energy: -63.880 Base-Backbone interact. energy: 0.091 local terms energy: -70.126304 where: bonds (distance) C4'-P energy: -9.596 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -14.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -328.481226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.481226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.481226 (E_RNA) where: Base-Base interactions energy: -236.624 where: short stacking energy: -96.056 Base-Backbone interact. energy: -0.591 local terms energy: -93.120419 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.855 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -293.877296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.877296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.877296 (E_RNA) where: Base-Base interactions energy: -199.493 where: short stacking energy: -78.439 Base-Backbone interact. energy: -0.132 local terms energy: -94.252993 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -17.594 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: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -295.638572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.638572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.638572 (E_RNA) where: Base-Base interactions energy: -197.537 where: short stacking energy: -86.854 Base-Backbone interact. energy: -0.046 local terms energy: -99.089378 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -23.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -303.267998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.267998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.267998 (E_RNA) where: Base-Base interactions energy: -215.628 where: short stacking energy: -83.201 Base-Backbone interact. energy: -0.091 local terms energy: -88.203203 where: bonds (distance) C4'-P energy: -12.945 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -21.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -257.082295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.082295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.082295 (E_RNA) where: Base-Base interactions energy: -175.360 where: short stacking energy: -78.612 Base-Backbone interact. energy: -0.680 local terms energy: -81.042448 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -19.009 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: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -250.957841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.957841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.957841 (E_RNA) where: Base-Base interactions energy: -165.124 where: short stacking energy: -71.581 Base-Backbone interact. energy: -0.859 local terms energy: -88.495640 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -15.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.521 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -255.172571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.172571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.172571 (E_RNA) where: Base-Base interactions energy: -175.191 where: short stacking energy: -62.971 Base-Backbone interact. energy: -0.180 local terms energy: -79.801594 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -10.857 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: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -213.055661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.055661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.055661 (E_RNA) where: Base-Base interactions energy: -144.994 where: short stacking energy: -66.908 Base-Backbone interact. energy: -0.356 local terms energy: -67.705995 where: bonds (distance) C4'-P energy: -11.783 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -12.176 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: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -207.660227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.660227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.660227 (E_RNA) where: Base-Base interactions energy: -131.388 where: short stacking energy: -58.266 Base-Backbone interact. energy: -0.315 local terms energy: -75.957486 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -14.599 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: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -218.499763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.499763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.499763 (E_RNA) where: Base-Base interactions energy: -144.562 where: short stacking energy: -59.293 Base-Backbone interact. energy: -0.048 local terms energy: -74.266159 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -11.080 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -15.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -329.706769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.706769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.706769 (E_RNA) where: Base-Base interactions energy: -228.082 where: short stacking energy: -92.964 Base-Backbone interact. energy: -0.710 local terms energy: -100.914262 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -27.174 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: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -297.267690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.267690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.267690 (E_RNA) where: Base-Base interactions energy: -209.975 where: short stacking energy: -91.893 Base-Backbone interact. energy: -0.071 local terms energy: -87.279213 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -25.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -287.354866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.354866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.354866 (E_RNA) where: Base-Base interactions energy: -194.563 where: short stacking energy: -80.545 Base-Backbone interact. energy: -0.107 local terms energy: -92.685718 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -22.948 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: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -302.318055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.318055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.318055 (E_RNA) where: Base-Base interactions energy: -203.540 where: short stacking energy: -82.639 Base-Backbone interact. energy: -0.024 local terms energy: -98.976904 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -20.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -264.287387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.287387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.287387 (E_RNA) where: Base-Base interactions energy: -168.000 where: short stacking energy: -79.437 Base-Backbone interact. energy: -0.003 local terms energy: -96.284398 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -25.184 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: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -263.518020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.518020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.518020 (E_RNA) where: Base-Base interactions energy: -180.889 where: short stacking energy: -63.233 Base-Backbone interact. energy: 0.862 local terms energy: -84.508651 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -16.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -239.970693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.970693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.970693 (E_RNA) where: Base-Base interactions energy: -164.339 where: short stacking energy: -68.783 Base-Backbone interact. energy: -0.142 local terms energy: -75.490592 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -16.245 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: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -206.950296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.950296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.950296 (E_RNA) where: Base-Base interactions energy: -129.406 where: short stacking energy: -56.555 Base-Backbone interact. energy: -0.262 local terms energy: -77.985956 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -11.730 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: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -203.873948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.873948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.873948 (E_RNA) where: Base-Base interactions energy: -128.627 where: short stacking energy: -58.187 Base-Backbone interact. energy: -0.341 local terms energy: -74.906468 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -8.674 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: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -218.650599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.650599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.650599 (E_RNA) where: Base-Base interactions energy: -148.989 where: short stacking energy: -68.488 Base-Backbone interact. energy: -0.323 local terms energy: -70.466919 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -14.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -331.221422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.221422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.221422 (E_RNA) where: Base-Base interactions energy: -231.414 where: short stacking energy: -93.608 Base-Backbone interact. energy: -0.682 local terms energy: -99.126285 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -28.862 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: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -298.091321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.091321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.091321 (E_RNA) where: Base-Base interactions energy: -209.808 where: short stacking energy: -85.877 Base-Backbone interact. energy: -0.039 local terms energy: -88.244389 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -17.853 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: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -301.276138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.276138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.276138 (E_RNA) where: Base-Base interactions energy: -205.288 where: short stacking energy: -82.193 Base-Backbone interact. energy: -0.223 local terms energy: -95.765238 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -21.813 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: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -270.456407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.456407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.456407 (E_RNA) where: Base-Base interactions energy: -175.056 where: short stacking energy: -77.846 Base-Backbone interact. energy: -0.297 local terms energy: -95.103414 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -18.420 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: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -292.665664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.665664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.665664 (E_RNA) where: Base-Base interactions energy: -200.408 where: short stacking energy: -82.359 Base-Backbone interact. energy: 0.534 local terms energy: -93.217904 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -22.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -236.848786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.848786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.848786 (E_RNA) where: Base-Base interactions energy: -157.377 where: short stacking energy: -71.088 Base-Backbone interact. energy: -0.082 local terms energy: -79.390516 where: bonds (distance) C4'-P energy: -10.820 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -14.962 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: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -225.379707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.379707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.379707 (E_RNA) where: Base-Base interactions energy: -145.513 where: short stacking energy: -63.505 Base-Backbone interact. energy: 0.955 local terms energy: -81.765786 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -11.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -227.851774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.851774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.851774 (E_RNA) where: Base-Base interactions energy: -146.101 where: short stacking energy: -65.186 Base-Backbone interact. energy: -0.021 local terms energy: -81.730286 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -17.567 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: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -218.481363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.481363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.481363 (E_RNA) where: Base-Base interactions energy: -145.810 where: short stacking energy: -68.647 Base-Backbone interact. energy: -0.671 local terms energy: -74.941283 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -5.735 tors. eta vs tors. theta energy: -15.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.940 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -194.573974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.573974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.573974 (E_RNA) where: Base-Base interactions energy: -124.636 where: short stacking energy: -52.038 Base-Backbone interact. energy: -0.378 local terms energy: -70.585799 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -7.637 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: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -332.655203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.655203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.655203 (E_RNA) where: Base-Base interactions energy: -236.300 where: short stacking energy: -99.559 Base-Backbone interact. energy: -0.882 local terms energy: -96.563058 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -28.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -307.939465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.939465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.939465 (E_RNA) where: Base-Base interactions energy: -217.323 where: short stacking energy: -78.408 Base-Backbone interact. energy: -0.354 local terms energy: -90.429999 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -21.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -303.937655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.937655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.937655 (E_RNA) where: Base-Base interactions energy: -215.956 where: short stacking energy: -85.477 Base-Backbone interact. energy: -1.452 local terms energy: -86.530177 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -13.277 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -23.739 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: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -292.211292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.211292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.211292 (E_RNA) where: Base-Base interactions energy: -204.959 where: short stacking energy: -73.416 Base-Backbone interact. energy: -0.227 local terms energy: -87.025220 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -16.587 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: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -250.539026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.539026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.539026 (E_RNA) where: Base-Base interactions energy: -174.123 where: short stacking energy: -80.830 Base-Backbone interact. energy: -0.385 local terms energy: -76.031265 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -3.668 tors. eta vs tors. theta energy: -19.715 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: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -251.191108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.191108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.191108 (E_RNA) where: Base-Base interactions energy: -165.628 where: short stacking energy: -70.453 Base-Backbone interact. energy: -0.276 local terms energy: -86.216570 where: bonds (distance) C4'-P energy: -12.162 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -19.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -218.355159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.355159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.355159 (E_RNA) where: Base-Base interactions energy: -144.525 where: short stacking energy: -58.437 Base-Backbone interact. energy: -0.714 local terms energy: -73.116931 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -8.251 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: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -242.508588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.508588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.508588 (E_RNA) where: Base-Base interactions energy: -158.958 where: short stacking energy: -61.251 Base-Backbone interact. energy: -0.490 local terms energy: -84.117913 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -14.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -221.243752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.243752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.243752 (E_RNA) where: Base-Base interactions energy: -146.497 where: short stacking energy: -63.541 Base-Backbone interact. energy: -0.222 local terms energy: -74.524671 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -13.440 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: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -181.867162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.867162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.867162 (E_RNA) where: Base-Base interactions energy: -120.490 where: short stacking energy: -44.481 Base-Backbone interact. energy: -1.192 local terms energy: -61.955528 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -4.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -329.925020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.925020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.925020 (E_RNA) where: Base-Base interactions energy: -228.985 where: short stacking energy: -97.255 Base-Backbone interact. energy: -0.320 local terms energy: -100.856187 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -26.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -324.268914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.268914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.268914 (E_RNA) where: Base-Base interactions energy: -229.440 where: short stacking energy: -94.748 Base-Backbone interact. energy: -0.090 local terms energy: -94.738087 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -24.214 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: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -304.827941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.827941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.827941 (E_RNA) where: Base-Base interactions energy: -214.663 where: short stacking energy: -85.986 Base-Backbone interact. energy: -0.413 local terms energy: -89.752319 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -23.373 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: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -294.433861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.433861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.433861 (E_RNA) where: Base-Base interactions energy: -208.946 where: short stacking energy: -85.248 Base-Backbone interact. energy: -0.525 local terms energy: -84.963320 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -20.509 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: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -258.167035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.167035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.167035 (E_RNA) where: Base-Base interactions energy: -180.269 where: short stacking energy: -63.847 Base-Backbone interact. energy: -0.141 local terms energy: -77.757456 where: bonds (distance) C4'-P energy: -12.385 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -15.038 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: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -252.435756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.435756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.435756 (E_RNA) where: Base-Base interactions energy: -168.170 where: short stacking energy: -72.560 Base-Backbone interact. energy: 1.331 local terms energy: -86.017831 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -15.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -215.866921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.866921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.866921 (E_RNA) where: Base-Base interactions energy: -144.190 where: short stacking energy: -50.382 Base-Backbone interact. energy: -0.498 local terms energy: -71.178372 where: bonds (distance) C4'-P energy: -10.580 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -9.849 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: 360 Temperature: 1.250000 Total energy: -223.217035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.217035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.217035 (E_RNA) where: Base-Base interactions energy: -153.080 where: short stacking energy: -68.480 Base-Backbone interact. energy: -0.190 local terms energy: -69.947357 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -13.629 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -10.962 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: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -218.352953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.352953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.352953 (E_RNA) where: Base-Base interactions energy: -141.212 where: short stacking energy: -63.682 Base-Backbone interact. energy: -0.018 local terms energy: -77.151389 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -13.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -195.695194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.695194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.695194 (E_RNA) where: Base-Base interactions energy: -123.788 where: short stacking energy: -47.830 Base-Backbone interact. energy: 3.282 local terms energy: -75.678006 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -10.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -319.849145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.849145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.849145 (E_RNA) where: Base-Base interactions energy: -223.631 where: short stacking energy: -90.800 Base-Backbone interact. energy: -0.463 local terms energy: -95.755695 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -28.568 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: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -303.262673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.262673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.262673 (E_RNA) where: Base-Base interactions energy: -206.089 where: short stacking energy: -74.878 Base-Backbone interact. energy: -1.929 local terms energy: -95.245094 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -21.409 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: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -302.532982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.532982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.532982 (E_RNA) where: Base-Base interactions energy: -208.459 where: short stacking energy: -78.579 Base-Backbone interact. energy: -0.005 local terms energy: -94.107932 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -14.817 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: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -283.300599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.300599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.300599 (E_RNA) where: Base-Base interactions energy: -208.326 where: short stacking energy: -80.364 Base-Backbone interact. energy: 1.957 local terms energy: -76.931641 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -13.174 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -17.689 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: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -244.090992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.090992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.090992 (E_RNA) where: Base-Base interactions energy: -156.542 where: short stacking energy: -67.147 Base-Backbone interact. energy: -0.310 local terms energy: -87.593088 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -17.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -237.276235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.276235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.276235 (E_RNA) where: Base-Base interactions energy: -165.407 where: short stacking energy: -77.441 Base-Backbone interact. energy: -0.704 local terms energy: -71.165547 where: bonds (distance) C4'-P energy: -10.911 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -13.517 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: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -229.991307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.991307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.991307 (E_RNA) where: Base-Base interactions energy: -160.474 where: short stacking energy: -72.657 Base-Backbone interact. energy: -0.009 local terms energy: -69.508648 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -3.684 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -16.935 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: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -231.594334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.594334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.594334 (E_RNA) where: Base-Base interactions energy: -147.928 where: short stacking energy: -62.567 Base-Backbone interact. energy: 0.971 local terms energy: -84.636671 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -11.903 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: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -225.517010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.517010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.517010 (E_RNA) where: Base-Base interactions energy: -149.419 where: short stacking energy: -63.278 Base-Backbone interact. energy: 0.846 local terms energy: -77.073028 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -12.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -246.668349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.668349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.668349 (E_RNA) where: Base-Base interactions energy: -165.767 where: short stacking energy: -64.634 Base-Backbone interact. energy: 1.041 local terms energy: -81.985887 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -14.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -315.200055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.200055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.200055 (E_RNA) where: Base-Base interactions energy: -210.733 where: short stacking energy: -88.499 Base-Backbone interact. energy: -1.659 local terms energy: -102.808049 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -15.511 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: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -324.320229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.320229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.320229 (E_RNA) where: Base-Base interactions energy: -227.469 where: short stacking energy: -99.494 Base-Backbone interact. energy: -0.366 local terms energy: -96.484992 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -23.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -277.552939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.552939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.552939 (E_RNA) where: Base-Base interactions energy: -186.905 where: short stacking energy: -75.365 Base-Backbone interact. energy: -0.644 local terms energy: -94.208107 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -18.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.204 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -300.586735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.586735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.586735 (E_RNA) where: Base-Base interactions energy: -214.857 where: short stacking energy: -89.749 Base-Backbone interact. energy: 0.134 local terms energy: -85.864623 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -23.383 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: 5, replica: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -237.095403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.095403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.095403 (E_RNA) where: Base-Base interactions energy: -149.776 where: short stacking energy: -71.168 Base-Backbone interact. energy: -0.183 local terms energy: -88.243879 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -16.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -250.061159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.061159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.061159 (E_RNA) where: Base-Base interactions energy: -159.384 where: short stacking energy: -71.862 Base-Backbone interact. energy: -0.331 local terms energy: -90.761456 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -17.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -233.039515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.039515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.039515 (E_RNA) where: Base-Base interactions energy: -152.905 where: short stacking energy: -66.470 Base-Backbone interact. energy: -0.028 local terms energy: -80.174938 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -13.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -235.151659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.151659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.151659 (E_RNA) where: Base-Base interactions energy: -149.740 where: short stacking energy: -68.240 Base-Backbone interact. energy: -0.357 local terms energy: -85.055276 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -12.902 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: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -216.222389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.222389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.222389 (E_RNA) where: Base-Base interactions energy: -144.416 where: short stacking energy: -63.118 Base-Backbone interact. energy: -0.102 local terms energy: -71.887790 where: bonds (distance) C4'-P energy: -11.524 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -15.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -211.974186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.974186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.974186 (E_RNA) where: Base-Base interactions energy: -146.622 where: short stacking energy: -58.271 Base-Backbone interact. energy: 0.986 local terms energy: -66.338180 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -5.741 tors. eta vs tors. theta energy: -11.865 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: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -321.333286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.333286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.333286 (E_RNA) where: Base-Base interactions energy: -224.757 where: short stacking energy: -86.634 Base-Backbone interact. energy: -0.803 local terms energy: -95.772596 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -24.296 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: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -317.984701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.984701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.984701 (E_RNA) where: Base-Base interactions energy: -228.866 where: short stacking energy: -96.230 Base-Backbone interact. energy: -0.260 local terms energy: -88.859151 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -23.968 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: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -304.706924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.706924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.706924 (E_RNA) where: Base-Base interactions energy: -211.327 where: short stacking energy: -90.927 Base-Backbone interact. energy: -0.672 local terms energy: -92.708501 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -28.729 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: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -287.295810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.295810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.295810 (E_RNA) where: Base-Base interactions energy: -191.855 where: short stacking energy: -82.943 Base-Backbone interact. energy: -0.810 local terms energy: -94.629869 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -23.197 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: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -265.674405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.674405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.674405 (E_RNA) where: Base-Base interactions energy: -174.108 where: short stacking energy: -86.904 Base-Backbone interact. energy: -0.854 local terms energy: -90.712247 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -21.094 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: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -235.329250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.329250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.329250 (E_RNA) where: Base-Base interactions energy: -164.484 where: short stacking energy: -71.851 Base-Backbone interact. energy: -0.059 local terms energy: -70.786494 where: bonds (distance) C4'-P energy: -10.340 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -17.139 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: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -251.220860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.220860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.220860 (E_RNA) where: Base-Base interactions energy: -159.474 where: short stacking energy: -75.979 Base-Backbone interact. energy: -0.168 local terms energy: -91.679270 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -19.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -229.478731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.478731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.478731 (E_RNA) where: Base-Base interactions energy: -150.798 where: short stacking energy: -58.751 Base-Backbone interact. energy: -0.123 local terms energy: -81.494308 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -10.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.936 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -224.364984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.364984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.364984 (E_RNA) where: Base-Base interactions energy: -153.966 where: short stacking energy: -64.183 Base-Backbone interact. energy: -0.207 local terms energy: -70.192140 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -10.125 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: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -218.631104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.631104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.631104 (E_RNA) where: Base-Base interactions energy: -148.856 where: short stacking energy: -57.882 Base-Backbone interact. energy: -0.047 local terms energy: -69.727755 where: bonds (distance) C4'-P energy: -7.252 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -11.987 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: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -326.186879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.186879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.186879 (E_RNA) where: Base-Base interactions energy: -234.709 where: short stacking energy: -101.121 Base-Backbone interact. energy: -0.705 local terms energy: -90.772829 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -26.927 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: 364 Temperature: 0.950000 Total energy: -311.923893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.923893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.923893 (E_RNA) where: Base-Base interactions energy: -218.667 where: short stacking energy: -82.040 Base-Backbone interact. energy: -1.334 local terms energy: -91.922835 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -13.540 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: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -307.588488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.588488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.588488 (E_RNA) where: Base-Base interactions energy: -207.958 where: short stacking energy: -79.339 Base-Backbone interact. energy: -0.767 local terms energy: -98.863470 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -24.555 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: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -292.811961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.811961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.811961 (E_RNA) where: Base-Base interactions energy: -206.869 where: short stacking energy: -83.998 Base-Backbone interact. energy: -1.187 local terms energy: -84.755925 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -25.041 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: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -236.340098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.340098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.340098 (E_RNA) where: Base-Base interactions energy: -152.138 where: short stacking energy: -71.722 Base-Backbone interact. energy: -0.241 local terms energy: -83.961529 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -15.493 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: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -248.095214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.095214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.095214 (E_RNA) where: Base-Base interactions energy: -167.838 where: short stacking energy: -76.260 Base-Backbone interact. energy: -0.400 local terms energy: -79.857238 where: bonds (distance) C4'-P energy: -12.143 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -12.863 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: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -238.871801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.871801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.871801 (E_RNA) where: Base-Base interactions energy: -157.159 where: short stacking energy: -67.323 Base-Backbone interact. energy: -0.340 local terms energy: -81.373403 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -14.390 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: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -239.350279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.350279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.350279 (E_RNA) where: Base-Base interactions energy: -152.696 where: short stacking energy: -67.592 Base-Backbone interact. energy: -0.064 local terms energy: -86.590060 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -19.821 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: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -229.704758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.704758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.704758 (E_RNA) where: Base-Base interactions energy: -152.159 where: short stacking energy: -68.269 Base-Backbone interact. energy: -0.255 local terms energy: -80.247105 where: bonds (distance) C4'-P energy: -10.886 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -18.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.956 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -200.718822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.718822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.718822 (E_RNA) where: Base-Base interactions energy: -128.576 where: short stacking energy: -49.625 Base-Backbone interact. energy: -0.190 local terms energy: -72.174951 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -11.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -336.363257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.363257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.363257 (E_RNA) where: Base-Base interactions energy: -237.311 where: short stacking energy: -97.265 Base-Backbone interact. energy: 0.167 local terms energy: -99.218840 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -23.948 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: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -328.311278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.311278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.311278 (E_RNA) where: Base-Base interactions energy: -233.586 where: short stacking energy: -85.927 Base-Backbone interact. energy: -0.126 local terms energy: -94.598656 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -23.058 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: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -286.805421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.805421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.805421 (E_RNA) where: Base-Base interactions energy: -194.211 where: short stacking energy: -77.067 Base-Backbone interact. energy: -0.375 local terms energy: -93.015276 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -20.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -292.340728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.340728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.340728 (E_RNA) where: Base-Base interactions energy: -205.117 where: short stacking energy: -86.945 Base-Backbone interact. energy: -0.458 local terms energy: -86.765752 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -23.533 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: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -265.813406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.813406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.813406 (E_RNA) where: Base-Base interactions energy: -187.383 where: short stacking energy: -77.942 Base-Backbone interact. energy: -0.426 local terms energy: -78.004682 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -4.718 tors. eta vs tors. theta energy: -21.366 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: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -250.088169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.088169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.088169 (E_RNA) where: Base-Base interactions energy: -165.508 where: short stacking energy: -68.492 Base-Backbone interact. energy: -0.490 local terms energy: -84.090636 where: bonds (distance) C4'-P energy: -11.306 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -18.398 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: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -257.006132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.006132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.006132 (E_RNA) where: Base-Base interactions energy: -174.611 where: short stacking energy: -72.592 Base-Backbone interact. energy: -0.209 local terms energy: -85.068098 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -19.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.882 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -245.166134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.166134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.166134 (E_RNA) where: Base-Base interactions energy: -162.107 where: short stacking energy: -81.488 Base-Backbone interact. energy: -0.163 local terms energy: -82.896321 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -20.081 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: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -216.406845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.406845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.406845 (E_RNA) where: Base-Base interactions energy: -134.233 where: short stacking energy: -65.266 Base-Backbone interact. energy: -0.248 local terms energy: -81.925021 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -12.863 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: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -213.803253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.803253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.803253 (E_RNA) where: Base-Base interactions energy: -145.375 where: short stacking energy: -62.292 Base-Backbone interact. energy: -0.116 local terms energy: -68.312807 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -15.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -323.890953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.890953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.890953 (E_RNA) where: Base-Base interactions energy: -225.608 where: short stacking energy: -97.144 Base-Backbone interact. energy: -1.524 local terms energy: -96.758900 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -24.156 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: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -322.522623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.522623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.522623 (E_RNA) where: Base-Base interactions energy: -230.170 where: short stacking energy: -89.016 Base-Backbone interact. energy: -0.199 local terms energy: -92.153703 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -20.330 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: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -284.357026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.357026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.357026 (E_RNA) where: Base-Base interactions energy: -199.122 where: short stacking energy: -79.031 Base-Backbone interact. energy: -0.687 local terms energy: -84.693058 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -15.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -282.649098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.649098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.649098 (E_RNA) where: Base-Base interactions energy: -196.313 where: short stacking energy: -81.467 Base-Backbone interact. energy: -0.882 local terms energy: -85.762396 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -18.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -274.413212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.413212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.413212 (E_RNA) where: Base-Base interactions energy: -192.169 where: short stacking energy: -86.497 Base-Backbone interact. energy: -0.706 local terms energy: -82.574940 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -13.481 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -22.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -251.352539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.352539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.352539 (E_RNA) where: Base-Base interactions energy: -169.324 where: short stacking energy: -78.265 Base-Backbone interact. energy: -0.641 local terms energy: -81.387681 where: bonds (distance) C4'-P energy: -7.253 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -21.120 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: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -245.700692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.700692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.700692 (E_RNA) where: Base-Base interactions energy: -172.149 where: short stacking energy: -71.640 Base-Backbone interact. energy: -1.211 local terms energy: -72.340794 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -12.293 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -12.275 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: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -232.739442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.739442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.739442 (E_RNA) where: Base-Base interactions energy: -155.742 where: short stacking energy: -75.357 Base-Backbone interact. energy: -0.091 local terms energy: -76.906299 where: bonds (distance) C4'-P energy: -12.146 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -12.809 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -18.133 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: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -211.740126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.740126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.740126 (E_RNA) where: Base-Base interactions energy: -142.623 where: short stacking energy: -60.303 Base-Backbone interact. energy: -0.197 local terms energy: -69.905821 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -9.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -215.748318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.748318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.748318 (E_RNA) where: Base-Base interactions energy: -151.108 where: short stacking energy: -62.230 Base-Backbone interact. energy: -0.076 local terms energy: -66.156508 where: bonds (distance) C4'-P energy: -11.965 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -11.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -331.145872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.145872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.145872 (E_RNA) where: Base-Base interactions energy: -235.751 where: short stacking energy: -98.004 Base-Backbone interact. energy: -0.166 local terms energy: -96.164007 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -25.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -313.697147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.697147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.697147 (E_RNA) where: Base-Base interactions energy: -216.933 where: short stacking energy: -86.158 Base-Backbone interact. energy: -1.089 local terms energy: -95.675425 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -22.862 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: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -307.845206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.845206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.845206 (E_RNA) where: Base-Base interactions energy: -214.181 where: short stacking energy: -90.705 Base-Backbone interact. energy: -0.215 local terms energy: -93.449772 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -21.403 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: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -261.181709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.181709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.181709 (E_RNA) where: Base-Base interactions energy: -174.763 where: short stacking energy: -81.666 Base-Backbone interact. energy: -0.179 local terms energy: -89.336722 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -20.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.097 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -257.994266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.994266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.994266 (E_RNA) where: Base-Base interactions energy: -179.772 where: short stacking energy: -74.920 Base-Backbone interact. energy: -0.308 local terms energy: -82.536195 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -20.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.622 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -256.733975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.733975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.733975 (E_RNA) where: Base-Base interactions energy: -171.688 where: short stacking energy: -72.359 Base-Backbone interact. energy: -0.986 local terms energy: -84.522923 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -15.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -238.649722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.649722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.649722 (E_RNA) where: Base-Base interactions energy: -155.537 where: short stacking energy: -70.938 Base-Backbone interact. energy: -0.042 local terms energy: -83.070826 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -16.897 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: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -226.945925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.945925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.945925 (E_RNA) where: Base-Base interactions energy: -149.991 where: short stacking energy: -64.896 Base-Backbone interact. energy: -0.542 local terms energy: -77.708526 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -12.452 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -18.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -213.358466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.358466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.358466 (E_RNA) where: Base-Base interactions energy: -137.206 where: short stacking energy: -58.573 Base-Backbone interact. energy: -0.225 local terms energy: -75.926625 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -6.413 tors. eta vs tors. theta energy: -14.233 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: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -171.857218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.857218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.857218 (E_RNA) where: Base-Base interactions energy: -100.245 where: short stacking energy: -49.158 Base-Backbone interact. energy: -0.033 local terms energy: -71.579729 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -15.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -335.467263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.467263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.467263 (E_RNA) where: Base-Base interactions energy: -229.912 where: short stacking energy: -97.431 Base-Backbone interact. energy: -2.185 local terms energy: -103.558952 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -28.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -303.328430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.328430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.328430 (E_RNA) where: Base-Base interactions energy: -212.197 where: short stacking energy: -89.266 Base-Backbone interact. energy: -0.204 local terms energy: -91.455067 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -22.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -303.579305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.579305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.579305 (E_RNA) where: Base-Base interactions energy: -207.603 where: short stacking energy: -77.542 Base-Backbone interact. energy: -0.235 local terms energy: -95.751460 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -25.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -257.214183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.214183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.214183 (E_RNA) where: Base-Base interactions energy: -162.066 where: short stacking energy: -76.360 Base-Backbone interact. energy: -0.001 local terms energy: -95.146727 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -23.718 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: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -257.936810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.936810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.936810 (E_RNA) where: Base-Base interactions energy: -169.781 where: short stacking energy: -66.381 Base-Backbone interact. energy: -0.488 local terms energy: -87.667785 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -17.883 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: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -291.498372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.498372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.498372 (E_RNA) where: Base-Base interactions energy: -202.440 where: short stacking energy: -84.099 Base-Backbone interact. energy: -0.043 local terms energy: -89.015471 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -23.273 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: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -254.843185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.843185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.843185 (E_RNA) where: Base-Base interactions energy: -158.652 where: short stacking energy: -70.798 Base-Backbone interact. energy: -0.997 local terms energy: -96.417853 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -17.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -221.436379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.436379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.436379 (E_RNA) where: Base-Base interactions energy: -144.697 where: short stacking energy: -62.786 Base-Backbone interact. energy: -0.060 local terms energy: -77.393297 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -17.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -208.866308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.866308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.866308 (E_RNA) where: Base-Base interactions energy: -143.218 where: short stacking energy: -65.765 Base-Backbone interact. energy: -0.325 local terms energy: -65.323497 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -12.758 flat angles P-C4'-P energy: -1.092 tors. eta vs tors. theta energy: -14.210 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: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -207.439282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.439282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.439282 (E_RNA) where: Base-Base interactions energy: -134.903 where: short stacking energy: -67.002 Base-Backbone interact. energy: -0.162 local terms energy: -73.007345 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -12.105 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -15.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -321.683419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.683419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.683419 (E_RNA) where: Base-Base interactions energy: -226.700 where: short stacking energy: -92.046 Base-Backbone interact. energy: -0.450 local terms energy: -94.533289 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -24.929 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: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -315.224233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.224233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.224233 (E_RNA) where: Base-Base interactions energy: -214.986 where: short stacking energy: -94.932 Base-Backbone interact. energy: -0.171 local terms energy: -100.067647 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -24.434 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: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -291.282095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.282095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.282095 (E_RNA) where: Base-Base interactions energy: -201.718 where: short stacking energy: -88.688 Base-Backbone interact. energy: -0.287 local terms energy: -89.277367 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -27.346 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: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -282.417149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.417149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.417149 (E_RNA) where: Base-Base interactions energy: -191.113 where: short stacking energy: -79.307 Base-Backbone interact. energy: -0.001 local terms energy: -91.680193 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -19.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -242.615312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.615312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.615312 (E_RNA) where: Base-Base interactions energy: -163.812 where: short stacking energy: -70.912 Base-Backbone interact. energy: -0.264 local terms energy: -80.933802 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -13.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.395 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -247.600608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.600608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.600608 (E_RNA) where: Base-Base interactions energy: -166.764 where: short stacking energy: -68.789 Base-Backbone interact. energy: -0.764 local terms energy: -80.072921 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -17.983 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: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -257.548636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.548636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.548636 (E_RNA) where: Base-Base interactions energy: -166.352 where: short stacking energy: -79.236 Base-Backbone interact. energy: -0.042 local terms energy: -91.154118 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -19.531 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: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -155.910601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.910601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.910601 (E_RNA) where: Base-Base interactions energy: -92.926 where: short stacking energy: -53.337 Base-Backbone interact. energy: -0.435 local terms energy: -63.822307 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -3.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -198.696458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.696458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.696458 (E_RNA) where: Base-Base interactions energy: -127.152 where: short stacking energy: -41.732 Base-Backbone interact. energy: -0.382 local terms energy: -72.185033 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -2.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -223.834646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.834646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.834646 (E_RNA) where: Base-Base interactions energy: -151.444 where: short stacking energy: -59.800 Base-Backbone interact. energy: -0.324 local terms energy: -72.066904 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -8.985 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: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -320.435337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.435337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.435337 (E_RNA) where: Base-Base interactions energy: -220.717 where: short stacking energy: -95.018 Base-Backbone interact. energy: -1.414 local terms energy: -98.304098 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -23.191 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: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -323.212363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.212363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.212363 (E_RNA) where: Base-Base interactions energy: -223.437 where: short stacking energy: -94.404 Base-Backbone interact. energy: -0.543 local terms energy: -99.232984 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -25.900 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: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -275.539993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.539993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.539993 (E_RNA) where: Base-Base interactions energy: -174.772 where: short stacking energy: -82.494 Base-Backbone interact. energy: -1.015 local terms energy: -99.753021 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -24.905 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: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -281.397029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.397029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.397029 (E_RNA) where: Base-Base interactions energy: -190.722 where: short stacking energy: -85.499 Base-Backbone interact. energy: -0.804 local terms energy: -90.340568 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -23.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -248.815153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.815153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.815153 (E_RNA) where: Base-Base interactions energy: -170.410 where: short stacking energy: -76.273 Base-Backbone interact. energy: -0.101 local terms energy: -78.304160 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -16.408 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: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -235.398598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.398598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.398598 (E_RNA) where: Base-Base interactions energy: -156.704 where: short stacking energy: -69.628 Base-Backbone interact. energy: -0.016 local terms energy: -78.796165 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -17.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -248.352163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.352163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.352163 (E_RNA) where: Base-Base interactions energy: -164.252 where: short stacking energy: -76.648 Base-Backbone interact. energy: -0.443 local terms energy: -83.656604 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -21.825 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: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -147.280642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.280642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.280642 (E_RNA) where: Base-Base interactions energy: -88.647 where: short stacking energy: -40.982 Base-Backbone interact. energy: -0.183 local terms energy: -58.695092 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -3.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -222.316951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.316951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.316951 (E_RNA) where: Base-Base interactions energy: -144.830 where: short stacking energy: -59.573 Base-Backbone interact. energy: -1.010 local terms energy: -76.476545 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -10.447 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: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -212.862402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.862402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.862402 (E_RNA) where: Base-Base interactions energy: -140.011 where: short stacking energy: -55.343 Base-Backbone interact. energy: -0.174 local terms energy: -72.857392 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -7.420 tors. eta vs tors. theta energy: -10.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -318.776055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.776055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.776055 (E_RNA) where: Base-Base interactions energy: -222.272 where: short stacking energy: -88.833 Base-Backbone interact. energy: -1.427 local terms energy: -95.497382 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -24.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -325.453995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.453995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.453995 (E_RNA) where: Base-Base interactions energy: -231.396 where: short stacking energy: -88.189 Base-Backbone interact. energy: -0.063 local terms energy: -93.994828 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -23.775 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: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -273.217131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.217131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.217131 (E_RNA) where: Base-Base interactions energy: -182.982 where: short stacking energy: -72.817 Base-Backbone interact. energy: -2.056 local terms energy: -88.179676 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -17.964 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: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -268.817277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.817277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.817277 (E_RNA) where: Base-Base interactions energy: -179.080 where: short stacking energy: -77.294 Base-Backbone interact. energy: -0.195 local terms energy: -89.542147 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -22.351 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: 371 Temperature: 1.100000 Total energy: -283.366551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.366551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.366551 (E_RNA) where: Base-Base interactions energy: -191.602 where: short stacking energy: -84.906 Base-Backbone interact. energy: -0.170 local terms energy: -92.270485 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -23.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -260.032607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.032607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.032607 (E_RNA) where: Base-Base interactions energy: -173.405 where: short stacking energy: -74.123 Base-Backbone interact. energy: -0.002 local terms energy: -86.625227 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -18.372 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: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -224.341455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.341455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.341455 (E_RNA) where: Base-Base interactions energy: -142.912 where: short stacking energy: -62.330 Base-Backbone interact. energy: -0.182 local terms energy: -82.539815 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -13.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -225.923234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.923234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.923234 (E_RNA) where: Base-Base interactions energy: -155.733 where: short stacking energy: -72.206 Base-Backbone interact. energy: 0.667 local terms energy: -73.750596 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -11.566 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -13.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.894 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -99.668738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.668738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.668738 (E_RNA) where: Base-Base interactions energy: -39.820 where: short stacking energy: -39.820 Base-Backbone interact. energy: -0.484 local terms energy: -59.364908 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -6.334 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: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -214.410610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.410610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.410610 (E_RNA) where: Base-Base interactions energy: -138.718 where: short stacking energy: -61.790 Base-Backbone interact. energy: -0.246 local terms energy: -75.841112 where: bonds (distance) C4'-P energy: -7.265 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -12.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -318.661622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.661622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.661622 (E_RNA) where: Base-Base interactions energy: -220.688 where: short stacking energy: -89.890 Base-Backbone interact. energy: -0.483 local terms energy: -97.490300 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -26.012 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: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -322.539666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.539666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.539666 (E_RNA) where: Base-Base interactions energy: -223.455 where: short stacking energy: -96.425 Base-Backbone interact. energy: -1.917 local terms energy: -97.166912 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -26.415 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: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -280.148615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.148615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.148615 (E_RNA) where: Base-Base interactions energy: -187.857 where: short stacking energy: -82.033 Base-Backbone interact. energy: -0.455 local terms energy: -91.836640 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -19.895 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: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -278.025376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.025376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.025376 (E_RNA) where: Base-Base interactions energy: -186.526 where: short stacking energy: -81.552 Base-Backbone interact. energy: -0.164 local terms energy: -92.524196 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -22.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -277.308515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.308515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.308515 (E_RNA) where: Base-Base interactions energy: -186.914 where: short stacking energy: -74.982 Base-Backbone interact. energy: -1.914 local terms energy: -89.612154 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -19.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -240.310153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.310153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.310153 (E_RNA) where: Base-Base interactions energy: -154.719 where: short stacking energy: -63.542 Base-Backbone interact. energy: -0.269 local terms energy: -85.322331 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -15.875 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: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -220.296430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.296430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.296430 (E_RNA) where: Base-Base interactions energy: -142.969 where: short stacking energy: -65.107 Base-Backbone interact. energy: 0.564 local terms energy: -77.891574 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -12.529 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: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -211.067839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.067839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.067839 (E_RNA) where: Base-Base interactions energy: -136.635 where: short stacking energy: -49.826 Base-Backbone interact. energy: -0.448 local terms energy: -73.984381 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -8.984 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: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -249.460760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.460760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.460760 (E_RNA) where: Base-Base interactions energy: -162.701 where: short stacking energy: -74.449 Base-Backbone interact. energy: 0.647 local terms energy: -87.406595 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -19.529 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: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -94.676818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.676818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.676818 (E_RNA) where: Base-Base interactions energy: -34.948 where: short stacking energy: -17.985 Base-Backbone interact. energy: 1.006 local terms energy: -60.734590 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: 2.756 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: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -338.745139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.745139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.745139 (E_RNA) where: Base-Base interactions energy: -234.887 where: short stacking energy: -95.444 Base-Backbone interact. energy: -0.486 local terms energy: -103.373028 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -27.217 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: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -317.683268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.683268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.683268 (E_RNA) where: Base-Base interactions energy: -215.669 where: short stacking energy: -92.593 Base-Backbone interact. energy: -0.327 local terms energy: -101.687580 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -22.919 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: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -268.011280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.011280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.011280 (E_RNA) where: Base-Base interactions energy: -178.166 where: short stacking energy: -74.530 Base-Backbone interact. energy: -0.739 local terms energy: -89.105906 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -10.610 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: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -291.657525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.657525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.657525 (E_RNA) where: Base-Base interactions energy: -202.398 where: short stacking energy: -83.537 Base-Backbone interact. energy: -0.312 local terms energy: -88.947442 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -18.392 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: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -282.996033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.996033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.996033 (E_RNA) where: Base-Base interactions energy: -193.840 where: short stacking energy: -79.829 Base-Backbone interact. energy: -0.672 local terms energy: -88.483511 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -19.299 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: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -252.178679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.178679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.178679 (E_RNA) where: Base-Base interactions energy: -174.054 where: short stacking energy: -76.676 Base-Backbone interact. energy: -0.293 local terms energy: -77.832112 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -5.853 tors. eta vs tors. theta energy: -18.203 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: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -224.516747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.516747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.516747 (E_RNA) where: Base-Base interactions energy: -149.058 where: short stacking energy: -61.120 Base-Backbone interact. energy: -0.186 local terms energy: -75.273071 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -13.060 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -14.228 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: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -229.046206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.046206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.046206 (E_RNA) where: Base-Base interactions energy: -146.364 where: short stacking energy: -63.024 Base-Backbone interact. energy: -0.167 local terms energy: -84.015255 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -12.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -201.533643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.533643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.533643 (E_RNA) where: Base-Base interactions energy: -131.369 where: short stacking energy: -55.191 Base-Backbone interact. energy: 2.235 local terms energy: -72.544881 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -8.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -92.034817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.034817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.034817 (E_RNA) where: Base-Base interactions energy: -31.995 where: short stacking energy: -26.882 Base-Backbone interact. energy: -0.194 local terms energy: -59.845888 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -11.775 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: 0.017 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: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -326.012933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.012933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.012933 (E_RNA) where: Base-Base interactions energy: -225.785 where: short stacking energy: -94.163 Base-Backbone interact. energy: -0.430 local terms energy: -99.797162 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -25.876 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: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -326.577302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.577302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.577302 (E_RNA) where: Base-Base interactions energy: -221.785 where: short stacking energy: -88.296 Base-Backbone interact. energy: -0.425 local terms energy: -104.366913 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -25.932 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: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -296.578448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.578448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.578448 (E_RNA) where: Base-Base interactions energy: -198.239 where: short stacking energy: -88.186 Base-Backbone interact. energy: -0.036 local terms energy: -98.586151 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -20.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -259.749865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.749865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.749865 (E_RNA) where: Base-Base interactions energy: -174.662 where: short stacking energy: -85.975 Base-Backbone interact. energy: -0.377 local terms energy: -85.949918 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -19.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -286.052668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.052668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.052668 (E_RNA) where: Base-Base interactions energy: -197.983 where: short stacking energy: -74.712 Base-Backbone interact. energy: -1.146 local terms energy: -86.922964 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -16.505 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: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -235.779171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.779171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.779171 (E_RNA) where: Base-Base interactions energy: -149.017 where: short stacking energy: -69.069 Base-Backbone interact. energy: 0.211 local terms energy: -86.972885 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -13.437 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: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -227.753818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.753818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.753818 (E_RNA) where: Base-Base interactions energy: -150.525 where: short stacking energy: -71.366 Base-Backbone interact. energy: -0.430 local terms energy: -77.338444 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -17.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -230.766844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.766844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.766844 (E_RNA) where: Base-Base interactions energy: -157.811 where: short stacking energy: -75.565 Base-Backbone interact. energy: 0.040 local terms energy: -73.188913 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -18.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -230.024393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.024393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.024393 (E_RNA) where: Base-Base interactions energy: -160.105 where: short stacking energy: -59.874 Base-Backbone interact. energy: 3.500 local terms energy: -74.941426 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -14.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -91.407271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.407271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.407271 (E_RNA) where: Base-Base interactions energy: -35.978 where: short stacking energy: -31.276 Base-Backbone interact. energy: -0.541 local terms energy: -54.887800 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -11.196 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -1.269 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: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -330.596581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.596581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.596581 (E_RNA) where: Base-Base interactions energy: -226.006 where: short stacking energy: -88.732 Base-Backbone interact. energy: 0.986 local terms energy: -105.576209 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -23.779 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: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -328.748642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.748642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.748642 (E_RNA) where: Base-Base interactions energy: -227.691 where: short stacking energy: -90.722 Base-Backbone interact. energy: -1.248 local terms energy: -100.062862 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -25.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -296.034172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.034172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.034172 (E_RNA) where: Base-Base interactions energy: -206.732 where: short stacking energy: -92.734 Base-Backbone interact. energy: -0.262 local terms energy: -89.040946 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -24.166 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: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -295.769103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.769103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.769103 (E_RNA) where: Base-Base interactions energy: -203.982 where: short stacking energy: -84.396 Base-Backbone interact. energy: -0.640 local terms energy: -91.147853 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -22.807 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: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -249.450206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.450206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.450206 (E_RNA) where: Base-Base interactions energy: -169.086 where: short stacking energy: -80.721 Base-Backbone interact. energy: 0.409 local terms energy: -80.773596 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -14.146 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -19.752 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: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -250.859900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.859900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.859900 (E_RNA) where: Base-Base interactions energy: -169.291 where: short stacking energy: -77.076 Base-Backbone interact. energy: -0.115 local terms energy: -82.172297 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -15.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -242.736982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.736982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.736982 (E_RNA) where: Base-Base interactions energy: -157.766 where: short stacking energy: -66.031 Base-Backbone interact. energy: 0.314 local terms energy: -85.391835 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -16.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -226.094818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.094818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.094818 (E_RNA) where: Base-Base interactions energy: -147.479 where: short stacking energy: -63.415 Base-Backbone interact. energy: -0.503 local terms energy: -78.342605 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -13.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -225.938501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.938501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.938501 (E_RNA) where: Base-Base interactions energy: -153.392 where: short stacking energy: -70.817 Base-Backbone interact. energy: -0.106 local terms energy: -75.283491 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -17.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.843 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -81.592671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.592671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.592671 (E_RNA) where: Base-Base interactions energy: -33.581 where: short stacking energy: -23.066 Base-Backbone interact. energy: -0.221 local terms energy: -47.790557 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -11.989 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -7.605 tors. eta vs tors. theta energy: 1.877 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: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -344.619385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.619385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.619385 (E_RNA) where: Base-Base interactions energy: -234.251 where: short stacking energy: -97.549 Base-Backbone interact. energy: -0.885 local terms energy: -109.483576 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -24.408 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: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -314.606523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.606523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.606523 (E_RNA) where: Base-Base interactions energy: -215.455 where: short stacking energy: -89.681 Base-Backbone interact. energy: -0.472 local terms energy: -98.679464 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -24.505 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: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -287.662199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.662199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.662199 (E_RNA) where: Base-Base interactions energy: -201.538 where: short stacking energy: -83.621 Base-Backbone interact. energy: -0.406 local terms energy: -85.718311 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -6.210 tors. eta vs tors. theta energy: -23.907 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: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -292.159962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.159962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.159962 (E_RNA) where: Base-Base interactions energy: -199.046 where: short stacking energy: -80.936 Base-Backbone interact. energy: -1.458 local terms energy: -92.856780 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -23.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -241.339721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.339721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.339721 (E_RNA) where: Base-Base interactions energy: -156.270 where: short stacking energy: -60.728 Base-Backbone interact. energy: -0.368 local terms energy: -84.701224 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -14.411 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: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -235.830299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.830299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.830299 (E_RNA) where: Base-Base interactions energy: -160.690 where: short stacking energy: -66.822 Base-Backbone interact. energy: -0.409 local terms energy: -75.229848 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -11.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -229.902556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.902556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.902556 (E_RNA) where: Base-Base interactions energy: -156.468 where: short stacking energy: -68.619 Base-Backbone interact. energy: -0.067 local terms energy: -73.368018 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -13.283 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -14.906 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: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -230.950036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.950036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.950036 (E_RNA) where: Base-Base interactions energy: -159.999 where: short stacking energy: -73.830 Base-Backbone interact. energy: -0.258 local terms energy: -70.692401 where: bonds (distance) C4'-P energy: -10.928 bonds (distance) P-C4' energy: -7.820 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -18.412 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: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -224.666541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.666541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.666541 (E_RNA) where: Base-Base interactions energy: -142.528 where: short stacking energy: -59.570 Base-Backbone interact. energy: -0.738 local terms energy: -81.400826 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -14.498 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: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -94.947559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.947559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.947559 (E_RNA) where: Base-Base interactions energy: -39.372 where: short stacking energy: -23.935 Base-Backbone interact. energy: -0.516 local terms energy: -55.536566 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -10.263 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: 1.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -337.456305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.456305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.456305 (E_RNA) where: Base-Base interactions energy: -241.842 where: short stacking energy: -101.125 Base-Backbone interact. energy: -0.570 local terms energy: -95.044364 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -26.368 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: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -307.657999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.657999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.657999 (E_RNA) where: Base-Base interactions energy: -218.235 where: short stacking energy: -81.906 Base-Backbone interact. energy: -0.823 local terms energy: -89.534590 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -17.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -293.493385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.493385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.493385 (E_RNA) where: Base-Base interactions energy: -203.827 where: short stacking energy: -83.758 Base-Backbone interact. energy: -1.052 local terms energy: -88.614459 where: bonds (distance) C4'-P energy: -13.641 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -22.874 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: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -258.642145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.642145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.642145 (E_RNA) where: Base-Base interactions energy: -180.830 where: short stacking energy: -76.944 Base-Backbone interact. energy: -0.259 local terms energy: -77.553362 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -14.373 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: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -286.692381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.692381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.692381 (E_RNA) where: Base-Base interactions energy: -202.819 where: short stacking energy: -87.784 Base-Backbone interact. energy: -0.184 local terms energy: -86.754588 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -14.584 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -22.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.065 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -249.400393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.400393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.400393 (E_RNA) where: Base-Base interactions energy: -168.168 where: short stacking energy: -81.654 Base-Backbone interact. energy: -0.268 local terms energy: -81.300181 where: bonds (distance) C4'-P energy: -6.192 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -23.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -239.039908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.039908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.039908 (E_RNA) where: Base-Base interactions energy: -160.342 where: short stacking energy: -67.094 Base-Backbone interact. energy: -0.650 local terms energy: -79.114395 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -17.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -239.185759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.185759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.185759 (E_RNA) where: Base-Base interactions energy: -159.414 where: short stacking energy: -67.615 Base-Backbone interact. energy: -0.345 local terms energy: -79.618194 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -15.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -222.806633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.806633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.806633 (E_RNA) where: Base-Base interactions energy: -152.942 where: short stacking energy: -67.132 Base-Backbone interact. energy: 0.032 local terms energy: -69.896349 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -13.905 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: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -97.443987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.443987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.443987 (E_RNA) where: Base-Base interactions energy: -36.388 where: short stacking energy: -29.107 Base-Backbone interact. energy: -0.434 local terms energy: -60.621158 where: bonds (distance) C4'-P energy: -11.959 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -12.953 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: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -328.807656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.807656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.807656 (E_RNA) where: Base-Base interactions energy: -228.823 where: short stacking energy: -92.914 Base-Backbone interact. energy: -0.509 local terms energy: -99.475391 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -26.963 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: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -307.438685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.438685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.438685 (E_RNA) where: Base-Base interactions energy: -210.503 where: short stacking energy: -82.538 Base-Backbone interact. energy: -0.170 local terms energy: -96.766119 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -24.226 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: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -272.108336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.108336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.108336 (E_RNA) where: Base-Base interactions energy: -179.843 where: short stacking energy: -84.600 Base-Backbone interact. energy: -0.593 local terms energy: -91.671659 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -24.412 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: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -289.215071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.215071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.215071 (E_RNA) where: Base-Base interactions energy: -200.755 where: short stacking energy: -81.688 Base-Backbone interact. energy: -1.493 local terms energy: -86.966981 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -18.722 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: 378 Temperature: 1.100000 Total energy: -289.556425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.556425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.556425 (E_RNA) where: Base-Base interactions energy: -201.195 where: short stacking energy: -79.552 Base-Backbone interact. energy: -0.602 local terms energy: -88.012719 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -22.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -230.329412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.329412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.329412 (E_RNA) where: Base-Base interactions energy: -155.939 where: short stacking energy: -69.680 Base-Backbone interact. energy: -0.071 local terms energy: -74.318902 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -17.011 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: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -245.031885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.031885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.031885 (E_RNA) where: Base-Base interactions energy: -164.084 where: short stacking energy: -73.561 Base-Backbone interact. energy: -0.845 local terms energy: -81.155545 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -17.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -225.396243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.396243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.396243 (E_RNA) where: Base-Base interactions energy: -152.126 where: short stacking energy: -63.229 Base-Backbone interact. energy: -0.190 local terms energy: -73.450807 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -7.777 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: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -224.071161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.071161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.071161 (E_RNA) where: Base-Base interactions energy: -152.039 where: short stacking energy: -61.397 Base-Backbone interact. energy: -0.477 local terms energy: -71.555199 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -9.356 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: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -88.979547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.979547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.979547 (E_RNA) where: Base-Base interactions energy: -35.324 where: short stacking energy: -19.972 Base-Backbone interact. energy: -0.215 local terms energy: -54.345839 where: bonds (distance) C4'-P energy: -11.856 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -11.842 flat angles P-C4'-P energy: -10.585 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: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -327.275203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.275203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.275203 (E_RNA) where: Base-Base interactions energy: -228.325 where: short stacking energy: -87.746 Base-Backbone interact. energy: -0.016 local terms energy: -98.934722 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -26.678 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: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -278.560837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.560837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.560837 (E_RNA) where: Base-Base interactions energy: -188.576 where: short stacking energy: -85.662 Base-Backbone interact. energy: -0.007 local terms energy: -89.978156 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -24.575 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: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -308.568831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.568831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.568831 (E_RNA) where: Base-Base interactions energy: -221.529 where: short stacking energy: -83.350 Base-Backbone interact. energy: -0.937 local terms energy: -86.102735 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -20.012 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: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -276.852005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.852005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.852005 (E_RNA) where: Base-Base interactions energy: -191.967 where: short stacking energy: -79.685 Base-Backbone interact. energy: 0.075 local terms energy: -86.416292 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -17.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -274.827545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.827545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.827545 (E_RNA) where: Base-Base interactions energy: -186.354 where: short stacking energy: -77.411 Base-Backbone interact. energy: -0.382 local terms energy: -88.091805 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -22.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -239.062006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.062006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.062006 (E_RNA) where: Base-Base interactions energy: -157.625 where: short stacking energy: -71.556 Base-Backbone interact. energy: -0.084 local terms energy: -81.352677 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -14.270 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: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -229.856820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.856820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.856820 (E_RNA) where: Base-Base interactions energy: -153.379 where: short stacking energy: -70.773 Base-Backbone interact. energy: -0.041 local terms energy: -76.437436 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -13.011 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: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -228.561675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.561675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.561675 (E_RNA) where: Base-Base interactions energy: -149.133 where: short stacking energy: -63.977 Base-Backbone interact. energy: -0.597 local terms energy: -78.831400 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -12.579 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: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -226.838734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.838734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.838734 (E_RNA) where: Base-Base interactions energy: -153.328 where: short stacking energy: -74.862 Base-Backbone interact. energy: -0.003 local terms energy: -75.804220 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -16.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.296 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -87.360347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.360347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.360347 (E_RNA) where: Base-Base interactions energy: -26.625 where: short stacking energy: -20.378 Base-Backbone interact. energy: -0.253 local terms energy: -62.556589 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: 2.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.075 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -335.441714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.441714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.441714 (E_RNA) where: Base-Base interactions energy: -230.625 where: short stacking energy: -97.172 Base-Backbone interact. energy: -0.130 local terms energy: -104.686087 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -26.540 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: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -290.655463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.655463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.655463 (E_RNA) where: Base-Base interactions energy: -197.421 where: short stacking energy: -88.391 Base-Backbone interact. energy: 0.070 local terms energy: -93.303670 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -21.914 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: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -303.277840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.277840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.277840 (E_RNA) where: Base-Base interactions energy: -205.042 where: short stacking energy: -85.708 Base-Backbone interact. energy: -0.190 local terms energy: -98.045464 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -25.658 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: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -288.937819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.937819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.937819 (E_RNA) where: Base-Base interactions energy: -204.839 where: short stacking energy: -73.484 Base-Backbone interact. energy: 0.086 local terms energy: -84.184490 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -17.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -262.296009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.296009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.296009 (E_RNA) where: Base-Base interactions energy: -177.747 where: short stacking energy: -65.069 Base-Backbone interact. energy: -0.271 local terms energy: -84.584335 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -15.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -239.131608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.131608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.131608 (E_RNA) where: Base-Base interactions energy: -160.512 where: short stacking energy: -80.467 Base-Backbone interact. energy: -0.346 local terms energy: -80.011241 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -6.689 tors. eta vs tors. theta energy: -17.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.738 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -244.684227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.684227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.684227 (E_RNA) where: Base-Base interactions energy: -164.327 where: short stacking energy: -73.941 Base-Backbone interact. energy: -0.704 local terms energy: -79.653104 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -18.146 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: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -222.462938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.462938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.462938 (E_RNA) where: Base-Base interactions energy: -154.445 where: short stacking energy: -68.683 Base-Backbone interact. energy: -0.645 local terms energy: -71.119461 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -5.354 tors. eta vs tors. theta energy: -13.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.746 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -229.582559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.582559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.582559 (E_RNA) where: Base-Base interactions energy: -158.360 where: short stacking energy: -64.376 Base-Backbone interact. energy: -0.253 local terms energy: -71.021062 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -5.014 tors. eta vs tors. theta energy: -14.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -97.110004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.110004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.110004 (E_RNA) where: Base-Base interactions energy: -49.177 where: short stacking energy: -32.603 Base-Backbone interact. energy: 0.925 local terms energy: -51.516096 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -7.143 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: 1.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.658 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -329.052066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.052066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.052066 (E_RNA) where: Base-Base interactions energy: -226.111 where: short stacking energy: -84.652 Base-Backbone interact. energy: 0.580 local terms energy: -103.521239 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -24.544 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: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -321.607128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.607128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.607128 (E_RNA) where: Base-Base interactions energy: -226.687 where: short stacking energy: -89.221 Base-Backbone interact. energy: 0.110 local terms energy: -95.030208 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -23.341 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: 381 Temperature: 1.000000 Total energy: -286.928305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.928305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.928305 (E_RNA) where: Base-Base interactions energy: -187.104 where: short stacking energy: -86.996 Base-Backbone interact. energy: -0.050 local terms energy: -100.717771 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -22.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -265.483744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.483744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.483744 (E_RNA) where: Base-Base interactions energy: -186.941 where: short stacking energy: -74.897 Base-Backbone interact. energy: 1.122 local terms energy: -79.957705 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -15.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -271.374387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.374387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.374387 (E_RNA) where: Base-Base interactions energy: -192.982 where: short stacking energy: -71.502 Base-Backbone interact. energy: -0.676 local terms energy: -77.716709 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -14.815 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: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -242.637822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.637822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.637822 (E_RNA) where: Base-Base interactions energy: -161.326 where: short stacking energy: -77.201 Base-Backbone interact. energy: -0.673 local terms energy: -80.906979 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -17.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -225.755033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.755033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.755033 (E_RNA) where: Base-Base interactions energy: -150.664 where: short stacking energy: -67.413 Base-Backbone interact. energy: -0.008 local terms energy: -75.407446 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -11.095 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -17.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -231.803519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.803519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.803519 (E_RNA) where: Base-Base interactions energy: -152.218 where: short stacking energy: -68.350 Base-Backbone interact. energy: -0.434 local terms energy: -79.151524 where: bonds (distance) C4'-P energy: -8.672 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -16.056 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: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -214.383719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.383719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.383719 (E_RNA) where: Base-Base interactions energy: -146.951 where: short stacking energy: -65.321 Base-Backbone interact. energy: -0.189 local terms energy: -67.368498 where: bonds (distance) C4'-P energy: -10.805 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -13.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -93.015342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.015342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.015342 (E_RNA) where: Base-Base interactions energy: -32.992 where: short stacking energy: -29.834 Base-Backbone interact. energy: -0.974 local terms energy: -59.050083 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -11.762 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -3.348 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: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -331.528534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.528534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.528534 (E_RNA) where: Base-Base interactions energy: -229.528 where: short stacking energy: -92.575 Base-Backbone interact. energy: -0.182 local terms energy: -101.818660 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -24.251 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: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -320.057721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.057721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.057721 (E_RNA) where: Base-Base interactions energy: -219.703 where: short stacking energy: -88.692 Base-Backbone interact. energy: -0.076 local terms energy: -100.278567 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -28.270 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: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -292.981736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.981736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.981736 (E_RNA) where: Base-Base interactions energy: -196.200 where: short stacking energy: -76.390 Base-Backbone interact. energy: -0.335 local terms energy: -96.446692 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -19.259 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: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -281.936133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.936133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.936133 (E_RNA) where: Base-Base interactions energy: -193.039 where: short stacking energy: -73.899 Base-Backbone interact. energy: -0.105 local terms energy: -88.954326 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -21.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -273.249657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.249657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.249657 (E_RNA) where: Base-Base interactions energy: -190.852 where: short stacking energy: -82.785 Base-Backbone interact. energy: -0.090 local terms energy: -82.308063 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -19.345 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: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -247.563429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.563429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.563429 (E_RNA) where: Base-Base interactions energy: -163.097 where: short stacking energy: -78.357 Base-Backbone interact. energy: -0.371 local terms energy: -84.094802 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -19.939 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: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -246.457480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.457480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.457480 (E_RNA) where: Base-Base interactions energy: -163.103 where: short stacking energy: -68.837 Base-Backbone interact. energy: -0.571 local terms energy: -83.091883 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -233.506834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.506834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.506834 (E_RNA) where: Base-Base interactions energy: -150.726 where: short stacking energy: -66.422 Base-Backbone interact. energy: -0.034 local terms energy: -83.821545 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -13.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -216.185066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.185066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.185066 (E_RNA) where: Base-Base interactions energy: -148.507 where: short stacking energy: -60.047 Base-Backbone interact. energy: -0.556 local terms energy: -70.304238 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -11.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.182 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -88.420717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.420717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.420717 (E_RNA) where: Base-Base interactions energy: -31.702 where: short stacking energy: -19.433 Base-Backbone interact. energy: -0.590 local terms energy: -56.128108 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: 0.718 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: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -322.905594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.905594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.905594 (E_RNA) where: Base-Base interactions energy: -218.698 where: short stacking energy: -93.458 Base-Backbone interact. energy: -0.335 local terms energy: -103.872823 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -25.459 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: 383 Temperature: 0.950000 Total energy: -299.529894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.529894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.529894 (E_RNA) where: Base-Base interactions energy: -205.725 where: short stacking energy: -85.926 Base-Backbone interact. energy: -0.048 local terms energy: -93.756598 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -21.127 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: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -297.220821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.220821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.220821 (E_RNA) where: Base-Base interactions energy: -207.163 where: short stacking energy: -90.452 Base-Backbone interact. energy: -0.280 local terms energy: -89.777617 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -23.384 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: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -273.252098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.252098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.252098 (E_RNA) where: Base-Base interactions energy: -192.201 where: short stacking energy: -78.754 Base-Backbone interact. energy: -0.126 local terms energy: -80.924964 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -16.624 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: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -264.045695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.045695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.045695 (E_RNA) where: Base-Base interactions energy: -170.357 where: short stacking energy: -81.008 Base-Backbone interact. energy: -1.271 local terms energy: -92.545894 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -22.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -264.375684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.375684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.375684 (E_RNA) where: Base-Base interactions energy: -182.592 where: short stacking energy: -82.442 Base-Backbone interact. energy: -2.091 local terms energy: -79.692913 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -19.731 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: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -236.078267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.078267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.078267 (E_RNA) where: Base-Base interactions energy: -158.581 where: short stacking energy: -67.463 Base-Backbone interact. energy: 0.448 local terms energy: -77.945279 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -11.994 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: 383 Temperature: 1.250000 Total energy: -203.340106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.340106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.340106 (E_RNA) where: Base-Base interactions energy: -134.308 where: short stacking energy: -52.189 Base-Backbone interact. energy: 0.837 local terms energy: -70.583075 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -5.765 tors. eta vs tors. theta energy: -14.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -226.456459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.456459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.456459 (E_RNA) where: Base-Base interactions energy: -144.676 where: short stacking energy: -63.416 Base-Backbone interact. energy: -0.215 local terms energy: -81.566067 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -17.378 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: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -86.417647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.417647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.417647 (E_RNA) where: Base-Base interactions energy: -28.045 where: short stacking energy: -23.742 Base-Backbone interact. energy: -0.536 local terms energy: -58.536113 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: 1.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -331.745763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.745763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.745763 (E_RNA) where: Base-Base interactions energy: -230.263 where: short stacking energy: -94.476 Base-Backbone interact. energy: -0.630 local terms energy: -100.852866 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -25.862 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: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -296.962892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.962892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.962892 (E_RNA) where: Base-Base interactions energy: -202.788 where: short stacking energy: -84.047 Base-Backbone interact. energy: -0.105 local terms energy: -94.069837 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -20.972 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: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -292.642331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.642331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.642331 (E_RNA) where: Base-Base interactions energy: -198.354 where: short stacking energy: -88.888 Base-Backbone interact. energy: -0.471 local terms energy: -93.817274 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -21.838 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: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -289.594434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.594434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.594434 (E_RNA) where: Base-Base interactions energy: -199.230 where: short stacking energy: -81.196 Base-Backbone interact. energy: -0.018 local terms energy: -90.346346 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -21.235 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: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -257.616217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.616217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.616217 (E_RNA) where: Base-Base interactions energy: -165.800 where: short stacking energy: -75.514 Base-Backbone interact. energy: -0.063 local terms energy: -92.154354 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -21.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -250.216729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.216729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.216729 (E_RNA) where: Base-Base interactions energy: -161.501 where: short stacking energy: -75.401 Base-Backbone interact. energy: -0.045 local terms energy: -88.670102 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -17.027 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: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -234.107946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.107946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.107946 (E_RNA) where: Base-Base interactions energy: -166.440 where: short stacking energy: -77.629 Base-Backbone interact. energy: -0.255 local terms energy: -67.413027 where: bonds (distance) C4'-P energy: -11.458 bonds (distance) P-C4' energy: -12.422 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -16.918 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: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -210.241409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.241409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.241409 (E_RNA) where: Base-Base interactions energy: -141.730 where: short stacking energy: -58.322 Base-Backbone interact. energy: 1.526 local terms energy: -70.037669 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -11.006 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: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -229.175595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.175595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.175595 (E_RNA) where: Base-Base interactions energy: -149.402 where: short stacking energy: -66.046 Base-Backbone interact. energy: 0.512 local terms energy: -80.285823 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -13.086 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: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -87.376337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.376337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.376337 (E_RNA) where: Base-Base interactions energy: -20.828 where: short stacking energy: -20.828 Base-Backbone interact. energy: -0.220 local terms energy: -66.328531 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: 4.034 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: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -334.725982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.725982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.725982 (E_RNA) where: Base-Base interactions energy: -230.521 where: short stacking energy: -97.175 Base-Backbone interact. energy: -0.548 local terms energy: -103.756248 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -28.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -285.324210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.324210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.324210 (E_RNA) where: Base-Base interactions energy: -197.897 where: short stacking energy: -83.990 Base-Backbone interact. energy: -0.166 local terms energy: -87.261479 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -17.585 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: 385 Temperature: 1.000000 Total energy: -288.841927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.841927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.841927 (E_RNA) where: Base-Base interactions energy: -194.923 where: short stacking energy: -84.109 Base-Backbone interact. energy: -0.015 local terms energy: -93.904279 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -24.037 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: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -261.937286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.937286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.937286 (E_RNA) where: Base-Base interactions energy: -171.783 where: short stacking energy: -71.529 Base-Backbone interact. energy: -0.332 local terms energy: -89.822769 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -21.844 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: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -257.799934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.799934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.799934 (E_RNA) where: Base-Base interactions energy: -168.681 where: short stacking energy: -68.256 Base-Backbone interact. energy: -0.255 local terms energy: -88.863418 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -17.030 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: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -243.320337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.320337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.320337 (E_RNA) where: Base-Base interactions energy: -152.258 where: short stacking energy: -62.767 Base-Backbone interact. energy: -0.783 local terms energy: -90.278752 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -16.896 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: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -219.403000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.403000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.403000 (E_RNA) where: Base-Base interactions energy: -139.762 where: short stacking energy: -54.859 Base-Backbone interact. energy: -0.397 local terms energy: -79.633343 where: bonds (distance) C4'-P energy: -11.918 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -8.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -232.589013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.589013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.589013 (E_RNA) where: Base-Base interactions energy: -165.088 where: short stacking energy: -76.520 Base-Backbone interact. energy: -0.876 local terms energy: -66.625071 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -9.429 flat angles P-C4'-P energy: -9.041 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: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -212.723450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.723450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.723450 (E_RNA) where: Base-Base interactions energy: -142.362 where: short stacking energy: -64.183 Base-Backbone interact. energy: -0.450 local terms energy: -69.911291 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -14.744 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: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -90.184833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.184833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.184833 (E_RNA) where: Base-Base interactions energy: -29.696 where: short stacking energy: -14.868 Base-Backbone interact. energy: -0.460 local terms energy: -61.603617 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: 0.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -329.073715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.073715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.073715 (E_RNA) where: Base-Base interactions energy: -220.800 where: short stacking energy: -92.627 Base-Backbone interact. energy: 1.908 local terms energy: -111.313629 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -25.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -307.809920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.809920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.809920 (E_RNA) where: Base-Base interactions energy: -211.803 where: short stacking energy: -88.156 Base-Backbone interact. energy: 0.107 local terms energy: -96.113978 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -26.253 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: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -280.632485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.632485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.632485 (E_RNA) where: Base-Base interactions energy: -185.571 where: short stacking energy: -70.935 Base-Backbone interact. energy: -0.244 local terms energy: -95.101830 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -22.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -259.228358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.228358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.228358 (E_RNA) where: Base-Base interactions energy: -170.625 where: short stacking energy: -76.449 Base-Backbone interact. energy: -1.768 local terms energy: -87.323532 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -15.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -257.314283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.314283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.314283 (E_RNA) where: Base-Base interactions energy: -172.172 where: short stacking energy: -80.731 Base-Backbone interact. energy: 0.179 local terms energy: -85.320769 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -17.283 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: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -225.332299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.332299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.332299 (E_RNA) where: Base-Base interactions energy: -152.824 where: short stacking energy: -68.000 Base-Backbone interact. energy: -1.081 local terms energy: -74.746311 where: bonds (distance) C4'-P energy: -10.233 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -13.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.319 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -220.944858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.944858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.944858 (E_RNA) where: Base-Base interactions energy: -141.070 where: short stacking energy: -54.664 Base-Backbone interact. energy: -0.209 local terms energy: -79.665766 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -12.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -222.370730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.370730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.370730 (E_RNA) where: Base-Base interactions energy: -149.501 where: short stacking energy: -64.452 Base-Backbone interact. energy: -0.203 local terms energy: -74.438813 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -10.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.773 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -218.336672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.336672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.336672 (E_RNA) where: Base-Base interactions energy: -150.213 where: short stacking energy: -66.803 Base-Backbone interact. energy: 0.053 local terms energy: -68.954250 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -12.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -101.299483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.299483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.299483 (E_RNA) where: Base-Base interactions energy: -41.579 where: short stacking energy: -39.440 Base-Backbone interact. energy: -0.265 local terms energy: -59.455898 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -13.777 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: -4.599 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: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -329.372561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.372561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.372561 (E_RNA) where: Base-Base interactions energy: -225.620 where: short stacking energy: -93.965 Base-Backbone interact. energy: -0.226 local terms energy: -103.933352 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -30.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -301.432400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.432400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.432400 (E_RNA) where: Base-Base interactions energy: -201.848 where: short stacking energy: -84.531 Base-Backbone interact. energy: -0.149 local terms energy: -99.434504 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -24.922 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: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -298.272849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.272849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.272849 (E_RNA) where: Base-Base interactions energy: -199.098 where: short stacking energy: -87.161 Base-Backbone interact. energy: -0.360 local terms energy: -98.814133 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -22.258 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: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -247.062087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.062087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.062087 (E_RNA) where: Base-Base interactions energy: -158.391 where: short stacking energy: -73.809 Base-Backbone interact. energy: 0.334 local terms energy: -89.004588 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -15.281 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: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -254.280548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.280548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.280548 (E_RNA) where: Base-Base interactions energy: -175.684 where: short stacking energy: -68.871 Base-Backbone interact. energy: -0.189 local terms energy: -78.407404 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -15.314 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: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -243.390762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.390762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.390762 (E_RNA) where: Base-Base interactions energy: -156.464 where: short stacking energy: -67.616 Base-Backbone interact. energy: -0.202 local terms energy: -86.829907 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -14.238 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: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -205.178686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.178686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.178686 (E_RNA) where: Base-Base interactions energy: -134.494 where: short stacking energy: -62.168 Base-Backbone interact. energy: 1.723 local terms energy: -72.490278 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -12.743 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -10.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -208.928286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.928286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.928286 (E_RNA) where: Base-Base interactions energy: -144.025 where: short stacking energy: -64.391 Base-Backbone interact. energy: -0.406 local terms energy: -68.043190 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -11.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.546 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -222.696614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.696614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.696614 (E_RNA) where: Base-Base interactions energy: -150.810 where: short stacking energy: -71.469 Base-Backbone interact. energy: -0.001 local terms energy: -76.638009 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -12.530 flat angles P-C4'-P energy: -7.665 tors. eta vs tors. theta energy: -20.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.753 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -95.533182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.533182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.533182 (E_RNA) where: Base-Base interactions energy: -40.004 where: short stacking energy: -27.140 Base-Backbone interact. energy: -0.075 local terms energy: -57.765893 where: bonds (distance) C4'-P energy: -11.574 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -7.261 tors. eta vs tors. theta energy: 0.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.312 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -331.956322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.956322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.956322 (E_RNA) where: Base-Base interactions energy: -235.254 where: short stacking energy: -94.859 Base-Backbone interact. energy: -0.830 local terms energy: -96.134559 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -294.106732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.106732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.106732 (E_RNA) where: Base-Base interactions energy: -203.152 where: short stacking energy: -75.712 Base-Backbone interact. energy: -0.351 local terms energy: -90.929298 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -20.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -274.629680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.629680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.629680 (E_RNA) where: Base-Base interactions energy: -187.706 where: short stacking energy: -76.081 Base-Backbone interact. energy: -0.118 local terms energy: -87.207852 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -16.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -281.845812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.845812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.845812 (E_RNA) where: Base-Base interactions energy: -187.828 where: short stacking energy: -81.849 Base-Backbone interact. energy: -0.313 local terms energy: -93.704983 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -11.482 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: 5, replica: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -246.797006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.797006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.797006 (E_RNA) where: Base-Base interactions energy: -161.273 where: short stacking energy: -70.684 Base-Backbone interact. energy: -0.183 local terms energy: -85.340563 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -20.591 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: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -249.139569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.139569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.139569 (E_RNA) where: Base-Base interactions energy: -158.099 where: short stacking energy: -68.807 Base-Backbone interact. energy: -0.420 local terms energy: -90.620749 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -17.202 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: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -215.018099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.018099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.018099 (E_RNA) where: Base-Base interactions energy: -139.281 where: short stacking energy: -57.520 Base-Backbone interact. energy: -0.109 local terms energy: -75.828040 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -14.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -209.833916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.833916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.833916 (E_RNA) where: Base-Base interactions energy: -130.138 where: short stacking energy: -55.355 Base-Backbone interact. energy: -0.142 local terms energy: -79.553398 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -12.793 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: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -220.940879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.940879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.940879 (E_RNA) where: Base-Base interactions energy: -151.218 where: short stacking energy: -65.115 Base-Backbone interact. energy: -0.261 local terms energy: -69.461559 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -11.220 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -17.144 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: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -129.799410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.799410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.799410 (E_RNA) where: Base-Base interactions energy: -71.156 where: short stacking energy: -30.532 Base-Backbone interact. energy: 0.883 local terms energy: -60.549246 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: -0.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -330.509929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.509929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.509929 (E_RNA) where: Base-Base interactions energy: -226.779 where: short stacking energy: -94.412 Base-Backbone interact. energy: -0.287 local terms energy: -104.314128 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -24.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -316.807162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.807162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.807162 (E_RNA) where: Base-Base interactions energy: -220.224 where: short stacking energy: -88.134 Base-Backbone interact. energy: -1.464 local terms energy: -95.119714 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -26.420 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: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -277.937217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.937217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.937217 (E_RNA) where: Base-Base interactions energy: -194.461 where: short stacking energy: -89.460 Base-Backbone interact. energy: -0.011 local terms energy: -83.466047 where: bonds (distance) C4'-P energy: -11.016 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -22.232 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: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -261.732195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.732195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.732195 (E_RNA) where: Base-Base interactions energy: -184.347 where: short stacking energy: -72.490 Base-Backbone interact. energy: 0.353 local terms energy: -77.738302 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -17.293 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: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -281.123869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.123869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.123869 (E_RNA) where: Base-Base interactions energy: -196.804 where: short stacking energy: -86.040 Base-Backbone interact. energy: -0.700 local terms energy: -83.620165 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -22.670 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: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -232.636897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.636897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.636897 (E_RNA) where: Base-Base interactions energy: -156.679 where: short stacking energy: -69.624 Base-Backbone interact. energy: -0.401 local terms energy: -75.556664 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -4.697 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -19.303 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: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -240.186085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.186085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.186085 (E_RNA) where: Base-Base interactions energy: -170.949 where: short stacking energy: -60.127 Base-Backbone interact. energy: -0.026 local terms energy: -69.211150 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -2.398 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -237.614753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.614753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.614753 (E_RNA) where: Base-Base interactions energy: -154.003 where: short stacking energy: -69.374 Base-Backbone interact. energy: -0.789 local terms energy: -85.045613 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -21.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.223 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -218.654923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.654923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.654923 (E_RNA) where: Base-Base interactions energy: -140.956 where: short stacking energy: -56.124 Base-Backbone interact. energy: -0.065 local terms energy: -77.634381 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -15.146 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: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -159.268064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.268064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.268064 (E_RNA) where: Base-Base interactions energy: -100.927 where: short stacking energy: -43.702 Base-Backbone interact. energy: -0.884 local terms energy: -59.314241 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -10.752 flat angles P-C4'-P energy: -5.966 tors. eta vs tors. theta energy: -9.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.858 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -324.278167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.278167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.278167 (E_RNA) where: Base-Base interactions energy: -225.105 where: short stacking energy: -94.740 Base-Backbone interact. energy: 0.140 local terms energy: -101.194049 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -28.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.881 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -322.690128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.690128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.690128 (E_RNA) where: Base-Base interactions energy: -228.156 where: short stacking energy: -95.756 Base-Backbone interact. energy: -0.211 local terms energy: -94.322559 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -25.875 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: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -251.012408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.012408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.012408 (E_RNA) where: Base-Base interactions energy: -176.327 where: short stacking energy: -71.520 Base-Backbone interact. energy: -0.932 local terms energy: -75.630455 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -13.091 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -14.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.876 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -267.111166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.111166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.111166 (E_RNA) where: Base-Base interactions energy: -174.745 where: short stacking energy: -79.713 Base-Backbone interact. energy: -0.170 local terms energy: -92.196538 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -23.091 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: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -274.299235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.299235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.299235 (E_RNA) where: Base-Base interactions energy: -181.224 where: short stacking energy: -71.956 Base-Backbone interact. energy: -0.256 local terms energy: -93.147686 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -16.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -246.432168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.432168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.432168 (E_RNA) where: Base-Base interactions energy: -165.950 where: short stacking energy: -77.421 Base-Backbone interact. energy: -0.064 local terms energy: -82.291066 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -17.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.873 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -235.296380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.296380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.296380 (E_RNA) where: Base-Base interactions energy: -146.304 where: short stacking energy: -66.907 Base-Backbone interact. energy: -0.002 local terms energy: -88.989964 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -15.761 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: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -226.924703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.924703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.924703 (E_RNA) where: Base-Base interactions energy: -145.559 where: short stacking energy: -66.989 Base-Backbone interact. energy: -0.034 local terms energy: -81.332137 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -10.711 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: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -183.582621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.582621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.582621 (E_RNA) where: Base-Base interactions energy: -108.093 where: short stacking energy: -43.228 Base-Backbone interact. energy: -1.083 local terms energy: -74.845340 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -8.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -143.652409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.652409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.652409 (E_RNA) where: Base-Base interactions energy: -87.695 where: short stacking energy: -35.785 Base-Backbone interact. energy: -0.636 local terms energy: -55.321933 where: bonds (distance) C4'-P energy: -11.843 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: 1.679 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: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -328.316206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.316206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.316206 (E_RNA) where: Base-Base interactions energy: -229.770 where: short stacking energy: -88.885 Base-Backbone interact. energy: -1.002 local terms energy: -99.507139 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -15.038 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: 1.962 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -320.631949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.631949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.631949 (E_RNA) where: Base-Base interactions energy: -222.633 where: short stacking energy: -94.867 Base-Backbone interact. energy: -0.913 local terms energy: -97.806352 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -27.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -271.560859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.560859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.560859 (E_RNA) where: Base-Base interactions energy: -181.238 where: short stacking energy: -71.880 Base-Backbone interact. energy: -0.838 local terms energy: -89.643658 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -14.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -282.025384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.025384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.025384 (E_RNA) where: Base-Base interactions energy: -196.402 where: short stacking energy: -77.331 Base-Backbone interact. energy: -0.308 local terms energy: -86.046526 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -15.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -245.940449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.940449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.940449 (E_RNA) where: Base-Base interactions energy: -161.759 where: short stacking energy: -67.261 Base-Backbone interact. energy: -0.123 local terms energy: -84.059329 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -13.937 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: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -245.104095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.104095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.104095 (E_RNA) where: Base-Base interactions energy: -157.955 where: short stacking energy: -71.408 Base-Backbone interact. energy: -0.166 local terms energy: -86.982935 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -19.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -230.226796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.226796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.226796 (E_RNA) where: Base-Base interactions energy: -153.358 where: short stacking energy: -67.932 Base-Backbone interact. energy: -0.356 local terms energy: -76.958372 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -11.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -231.497142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.497142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.497142 (E_RNA) where: Base-Base interactions energy: -153.810 where: short stacking energy: -70.998 Base-Backbone interact. energy: -0.099 local terms energy: -77.722108 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -15.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -184.566437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.566437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.566437 (E_RNA) where: Base-Base interactions energy: -123.946 where: short stacking energy: -50.729 Base-Backbone interact. energy: -0.159 local terms energy: -64.585119 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -3.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.124 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -91.943083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.943083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.943083 (E_RNA) where: Base-Base interactions energy: -31.279 where: short stacking energy: -20.902 Base-Backbone interact. energy: -0.335 local terms energy: -60.329489 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -2.410 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: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -322.510689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.510689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.510689 (E_RNA) where: Base-Base interactions energy: -221.440 where: short stacking energy: -93.330 Base-Backbone interact. energy: -0.448 local terms energy: -100.622880 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -26.562 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: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -319.189578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.189578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.189578 (E_RNA) where: Base-Base interactions energy: -216.172 where: short stacking energy: -95.312 Base-Backbone interact. energy: 0.370 local terms energy: -104.005409 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -28.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -268.800515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.800515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.800515 (E_RNA) where: Base-Base interactions energy: -178.264 where: short stacking energy: -70.047 Base-Backbone interact. energy: -0.155 local terms energy: -90.961511 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -16.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -254.424851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.424851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.424851 (E_RNA) where: Base-Base interactions energy: -166.802 where: short stacking energy: -83.230 Base-Backbone interact. energy: -0.742 local terms energy: -87.468853 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -22.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -261.194669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.194669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.194669 (E_RNA) where: Base-Base interactions energy: -176.282 where: short stacking energy: -88.517 Base-Backbone interact. energy: -0.321 local terms energy: -84.591986 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -18.978 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: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -226.598224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.598224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.598224 (E_RNA) where: Base-Base interactions energy: -148.248 where: short stacking energy: -70.231 Base-Backbone interact. energy: 0.405 local terms energy: -78.968958 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -15.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -232.293675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.293675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.293675 (E_RNA) where: Base-Base interactions energy: -155.584 where: short stacking energy: -63.847 Base-Backbone interact. energy: -0.993 local terms energy: -76.189808 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -12.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -230.591226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.591226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.591226 (E_RNA) where: Base-Base interactions energy: -152.192 where: short stacking energy: -68.210 Base-Backbone interact. energy: 0.557 local terms energy: -78.956530 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -13.933 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: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -209.039780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.039780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.039780 (E_RNA) where: Base-Base interactions energy: -129.066 where: short stacking energy: -51.271 Base-Backbone interact. energy: -0.436 local terms energy: -79.758221 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -15.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -100.969952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.969952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.969952 (E_RNA) where: Base-Base interactions energy: -43.104 where: short stacking energy: -20.668 Base-Backbone interact. energy: -1.601 local terms energy: -56.265896 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: 4.764 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: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -327.782967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.782967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.782967 (E_RNA) where: Base-Base interactions energy: -228.610 where: short stacking energy: -89.161 Base-Backbone interact. energy: 0.284 local terms energy: -99.456666 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -23.848 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: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -320.543197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.543197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.543197 (E_RNA) where: Base-Base interactions energy: -223.405 where: short stacking energy: -94.890 Base-Backbone interact. energy: -0.318 local terms energy: -96.819850 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -25.627 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: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -280.822368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.822368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.822368 (E_RNA) where: Base-Base interactions energy: -177.316 where: short stacking energy: -94.638 Base-Backbone interact. energy: -0.002 local terms energy: -103.503862 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -26.284 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: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -245.703177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.703177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.703177 (E_RNA) where: Base-Base interactions energy: -166.909 where: short stacking energy: -66.992 Base-Backbone interact. energy: -0.304 local terms energy: -79.130321 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -15.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -251.285368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.285368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.285368 (E_RNA) where: Base-Base interactions energy: -168.780 where: short stacking energy: -83.883 Base-Backbone interact. energy: -0.001 local terms energy: -82.504477 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -11.196 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -19.492 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: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -247.676617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.676617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.676617 (E_RNA) where: Base-Base interactions energy: -174.401 where: short stacking energy: -69.790 Base-Backbone interact. energy: -0.218 local terms energy: -73.058243 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -7.344 tors. eta vs tors. theta energy: -16.386 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: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -225.861711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.861711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.861711 (E_RNA) where: Base-Base interactions energy: -145.954 where: short stacking energy: -63.011 Base-Backbone interact. energy: -0.099 local terms energy: -80.472907 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -10.803 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -12.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -239.356157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.356157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.356157 (E_RNA) where: Base-Base interactions energy: -166.492 where: short stacking energy: -75.619 Base-Backbone interact. energy: -0.613 local terms energy: -75.247137 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -12.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.996 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -215.677883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.677883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.677883 (E_RNA) where: Base-Base interactions energy: -145.196 where: short stacking energy: -59.160 Base-Backbone interact. energy: -0.331 local terms energy: -70.150362 where: bonds (distance) C4'-P energy: -11.783 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -8.459 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: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -83.625862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.625862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.625862 (E_RNA) where: Base-Base interactions energy: -31.313 where: short stacking energy: -19.165 Base-Backbone interact. energy: 1.476 local terms energy: -54.236003 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -12.788 flat angles P-C4'-P energy: -6.822 tors. eta vs tors. theta energy: 3.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -327.820931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.820931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.820931 (E_RNA) where: Base-Base interactions energy: -229.221 where: short stacking energy: -91.401 Base-Backbone interact. energy: -0.682 local terms energy: -98.648724 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -26.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -319.876844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.876844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.876844 (E_RNA) where: Base-Base interactions energy: -226.574 where: short stacking energy: -91.916 Base-Backbone interact. energy: -0.109 local terms energy: -93.193395 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -23.208 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: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -274.988131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.988131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.988131 (E_RNA) where: Base-Base interactions energy: -182.255 where: short stacking energy: -87.437 Base-Backbone interact. energy: -0.562 local terms energy: -92.171225 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -25.455 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: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -259.459805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.459805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.459805 (E_RNA) where: Base-Base interactions energy: -173.569 where: short stacking energy: -77.876 Base-Backbone interact. energy: -0.078 local terms energy: -88.893041 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -21.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.080 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -264.857222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.857222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.857222 (E_RNA) where: Base-Base interactions energy: -177.361 where: short stacking energy: -76.721 Base-Backbone interact. energy: -0.651 local terms energy: -86.844718 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -19.230 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: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -262.831420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.831420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.831420 (E_RNA) where: Base-Base interactions energy: -177.322 where: short stacking energy: -77.895 Base-Backbone interact. energy: 1.048 local terms energy: -86.557615 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -19.596 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: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -232.199801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.199801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.199801 (E_RNA) where: Base-Base interactions energy: -150.647 where: short stacking energy: -71.817 Base-Backbone interact. energy: -0.395 local terms energy: -81.158359 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -12.699 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: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -232.303179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.303179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.303179 (E_RNA) where: Base-Base interactions energy: -152.992 where: short stacking energy: -62.763 Base-Backbone interact. energy: -0.025 local terms energy: -81.069882 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -13.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -216.316183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.316183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.316183 (E_RNA) where: Base-Base interactions energy: -142.912 where: short stacking energy: -59.787 Base-Backbone interact. energy: -0.428 local terms energy: -73.009215 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -7.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -101.543668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.543668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.543668 (E_RNA) where: Base-Base interactions energy: -43.000 where: short stacking energy: -29.928 Base-Backbone interact. energy: -0.010 local terms energy: -58.603351 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -9.465 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -5.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -329.323039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.323039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.323039 (E_RNA) where: Base-Base interactions energy: -226.839 where: short stacking energy: -96.166 Base-Backbone interact. energy: -1.806 local terms energy: -100.678127 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -27.144 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: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -308.925158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.925158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.925158 (E_RNA) where: Base-Base interactions energy: -214.782 where: short stacking energy: -87.429 Base-Backbone interact. energy: -0.513 local terms energy: -96.954676 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -23.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.324 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -279.833911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.833911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.833911 (E_RNA) where: Base-Base interactions energy: -184.000 where: short stacking energy: -87.453 Base-Backbone interact. energy: -0.000 local terms energy: -96.168808 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -26.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -262.295045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.295045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.295045 (E_RNA) where: Base-Base interactions energy: -169.802 where: short stacking energy: -69.826 Base-Backbone interact. energy: -0.549 local terms energy: -91.944563 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -15.059 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: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -250.315074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.315074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.315074 (E_RNA) where: Base-Base interactions energy: -161.770 where: short stacking energy: -68.187 Base-Backbone interact. energy: -0.170 local terms energy: -88.461653 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -17.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -252.886961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.886961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.886961 (E_RNA) where: Base-Base interactions energy: -176.102 where: short stacking energy: -67.014 Base-Backbone interact. energy: -0.493 local terms energy: -77.125225 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -10.847 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -18.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -235.793298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.793298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.793298 (E_RNA) where: Base-Base interactions energy: -151.715 where: short stacking energy: -70.352 Base-Backbone interact. energy: -0.780 local terms energy: -83.544517 where: bonds (distance) C4'-P energy: -10.796 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -20.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -244.416617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.416617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.416617 (E_RNA) where: Base-Base interactions energy: -168.621 where: short stacking energy: -73.306 Base-Backbone interact. energy: -0.969 local terms energy: -74.827014 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -11.842 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -17.191 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: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -223.301106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.301106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.301106 (E_RNA) where: Base-Base interactions energy: -145.732 where: short stacking energy: -59.849 Base-Backbone interact. energy: 0.555 local terms energy: -78.124550 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -11.430 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: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -91.114641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.114641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.114641 (E_RNA) where: Base-Base interactions energy: -42.098 where: short stacking energy: -36.013 Base-Backbone interact. energy: -0.478 local terms energy: -49.307311 where: bonds (distance) C4'-P energy: -10.382 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -4.460 tors. eta vs tors. theta energy: -3.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -333.897104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.897104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.897104 (E_RNA) where: Base-Base interactions energy: -228.502 where: short stacking energy: -89.189 Base-Backbone interact. energy: -0.294 local terms energy: -105.100685 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -26.198 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: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -318.874616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.874616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.874616 (E_RNA) where: Base-Base interactions energy: -218.747 where: short stacking energy: -87.678 Base-Backbone interact. energy: -0.249 local terms energy: -99.878716 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -23.418 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: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -280.792189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.792189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.792189 (E_RNA) where: Base-Base interactions energy: -196.645 where: short stacking energy: -67.871 Base-Backbone interact. energy: -0.276 local terms energy: -83.870886 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -12.632 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: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -261.576676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.576676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.576676 (E_RNA) where: Base-Base interactions energy: -168.955 where: short stacking energy: -73.286 Base-Backbone interact. energy: 0.838 local terms energy: -93.786874 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -18.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -254.655723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.655723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.655723 (E_RNA) where: Base-Base interactions energy: -173.810 where: short stacking energy: -69.880 Base-Backbone interact. energy: -0.798 local terms energy: -80.450816 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -12.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -254.062343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.062343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.062343 (E_RNA) where: Base-Base interactions energy: -180.897 where: short stacking energy: -71.281 Base-Backbone interact. energy: 0.042 local terms energy: -73.224018 where: bonds (distance) C4'-P energy: -11.781 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -15.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -233.934172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.934172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.934172 (E_RNA) where: Base-Base interactions energy: -158.177 where: short stacking energy: -73.660 Base-Backbone interact. energy: -1.002 local terms energy: -75.222611 where: bonds (distance) C4'-P energy: -11.582 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -15.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -229.155214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.155214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.155214 (E_RNA) where: Base-Base interactions energy: -153.889 where: short stacking energy: -66.863 Base-Backbone interact. energy: -0.197 local terms energy: -75.069246 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -10.053 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: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -233.559043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.559043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.559043 (E_RNA) where: Base-Base interactions energy: -153.943 where: short stacking energy: -65.030 Base-Backbone interact. energy: -0.667 local terms energy: -81.123771 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -12.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.175 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -98.173781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.173781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.173781 (E_RNA) where: Base-Base interactions energy: -49.427 where: short stacking energy: -31.338 Base-Backbone interact. energy: -0.190 local terms energy: -48.884943 where: bonds (distance) C4'-P energy: -10.724 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -11.608 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -1.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -334.421899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.421899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.421899 (E_RNA) where: Base-Base interactions energy: -238.147 where: short stacking energy: -99.670 Base-Backbone interact. energy: -0.488 local terms energy: -97.638712 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -14.199 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: 1.852 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -315.859122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.859122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.859122 (E_RNA) where: Base-Base interactions energy: -220.684 where: short stacking energy: -89.644 Base-Backbone interact. energy: -0.018 local terms energy: -95.157523 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -23.325 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: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -286.801065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.801065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.801065 (E_RNA) where: Base-Base interactions energy: -184.486 where: short stacking energy: -87.116 Base-Backbone interact. energy: -0.493 local terms energy: -101.902406 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -25.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -259.537690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.537690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.537690 (E_RNA) where: Base-Base interactions energy: -173.833 where: short stacking energy: -70.648 Base-Backbone interact. energy: -0.001 local terms energy: -85.703667 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -15.542 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: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -248.051190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.051190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.051190 (E_RNA) where: Base-Base interactions energy: -162.536 where: short stacking energy: -71.194 Base-Backbone interact. energy: 0.888 local terms energy: -88.178252 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -14.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.775 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -243.527329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.527329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.527329 (E_RNA) where: Base-Base interactions energy: -161.774 where: short stacking energy: -77.137 Base-Backbone interact. energy: 1.458 local terms energy: -83.796069 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -18.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -256.388613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.388613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.388613 (E_RNA) where: Base-Base interactions energy: -168.368 where: short stacking energy: -69.467 Base-Backbone interact. energy: -0.198 local terms energy: -87.822832 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -19.371 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: 397 Temperature: 1.250000 Total energy: -233.594943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.594943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.594943 (E_RNA) where: Base-Base interactions energy: -152.904 where: short stacking energy: -68.697 Base-Backbone interact. energy: 0.307 local terms energy: -81.070959 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -15.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -218.740090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.740090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.740090 (E_RNA) where: Base-Base interactions energy: -147.587 where: short stacking energy: -66.090 Base-Backbone interact. energy: -0.102 local terms energy: -71.050993 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -12.893 flat angles P-C4'-P energy: -5.630 tors. eta vs tors. theta energy: -21.578 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: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -99.953405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.953405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.953405 (E_RNA) where: Base-Base interactions energy: -49.703 where: short stacking energy: -26.099 Base-Backbone interact. energy: -0.280 local terms energy: -50.282069 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -10.740 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: 4.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -334.136235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.136235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.136235 (E_RNA) where: Base-Base interactions energy: -234.253 where: short stacking energy: -93.752 Base-Backbone interact. energy: -0.556 local terms energy: -100.553576 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -314.415432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.415432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.415432 (E_RNA) where: Base-Base interactions energy: -217.728 where: short stacking energy: -77.303 Base-Backbone interact. energy: 1.088 local terms energy: -97.775648 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -23.007 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: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -289.342604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.342604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.342604 (E_RNA) where: Base-Base interactions energy: -201.085 where: short stacking energy: -87.927 Base-Backbone interact. energy: -0.050 local terms energy: -88.253521 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -22.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -262.297873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.297873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.297873 (E_RNA) where: Base-Base interactions energy: -171.628 where: short stacking energy: -75.661 Base-Backbone interact. energy: -0.497 local terms energy: -90.172538 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -17.431 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: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -248.259650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.259650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.259650 (E_RNA) where: Base-Base interactions energy: -162.700 where: short stacking energy: -81.497 Base-Backbone interact. energy: -0.574 local terms energy: -84.985630 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -20.805 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: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -233.569566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.569566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.569566 (E_RNA) where: Base-Base interactions energy: -155.085 where: short stacking energy: -61.000 Base-Backbone interact. energy: -0.782 local terms energy: -77.702498 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -11.049 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: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -238.712792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.712792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.712792 (E_RNA) where: Base-Base interactions energy: -162.785 where: short stacking energy: -75.025 Base-Backbone interact. energy: -0.001 local terms energy: -75.926217 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -17.076 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: 398 Temperature: 1.250000 Total energy: -222.390944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.390944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.390944 (E_RNA) where: Base-Base interactions energy: -146.764 where: short stacking energy: -70.032 Base-Backbone interact. energy: -0.353 local terms energy: -75.273781 where: bonds (distance) C4'-P energy: -11.550 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -12.281 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: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -230.968918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.968918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.968918 (E_RNA) where: Base-Base interactions energy: -159.718 where: short stacking energy: -70.945 Base-Backbone interact. energy: -1.352 local terms energy: -69.898728 where: bonds (distance) C4'-P energy: -11.375 bonds (distance) P-C4' energy: -10.066 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -15.873 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: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -142.329445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.329445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.329445 (E_RNA) where: Base-Base interactions energy: -80.740 where: short stacking energy: -35.279 Base-Backbone interact. energy: 0.190 local terms energy: -61.780165 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -2.657 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: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -334.885561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.885561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.885561 (E_RNA) where: Base-Base interactions energy: -232.086 where: short stacking energy: -95.715 Base-Backbone interact. energy: -0.355 local terms energy: -102.444306 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -26.674 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: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -317.012602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.012602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.012602 (E_RNA) where: Base-Base interactions energy: -218.354 where: short stacking energy: -96.985 Base-Backbone interact. energy: -0.136 local terms energy: -98.590019 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -24.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -273.993333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.993333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.993333 (E_RNA) where: Base-Base interactions energy: -185.110 where: short stacking energy: -72.885 Base-Backbone interact. energy: 1.983 local terms energy: -90.866561 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -16.865 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: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -266.476839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.476839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.476839 (E_RNA) where: Base-Base interactions energy: -168.418 where: short stacking energy: -79.671 Base-Backbone interact. energy: -0.698 local terms energy: -97.360700 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -17.468 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: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -259.815525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.815525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.815525 (E_RNA) where: Base-Base interactions energy: -167.148 where: short stacking energy: -79.639 Base-Backbone interact. energy: -0.053 local terms energy: -93.253014 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -20.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -244.888035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.888035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.888035 (E_RNA) where: Base-Base interactions energy: -166.570 where: short stacking energy: -77.743 Base-Backbone interact. energy: -0.161 local terms energy: -78.157622 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -11.517 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -13.298 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: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -246.424474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.424474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.424474 (E_RNA) where: Base-Base interactions energy: -161.640 where: short stacking energy: -70.886 Base-Backbone interact. energy: -0.845 local terms energy: -83.939526 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -17.228 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: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -236.438914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.438914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.438914 (E_RNA) where: Base-Base interactions energy: -155.056 where: short stacking energy: -63.290 Base-Backbone interact. energy: 0.239 local terms energy: -81.622505 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -15.817 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: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -190.008233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.008233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.008233 (E_RNA) where: Base-Base interactions energy: -132.259 where: short stacking energy: -55.572 Base-Backbone interact. energy: -0.050 local terms energy: -57.699744 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -7.874 flat angles C4'-P-C4' energy: -13.884 flat angles P-C4'-P energy: -5.310 tors. eta vs tors. theta energy: -12.910 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: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -149.753625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.753625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.753625 (E_RNA) where: Base-Base interactions energy: -82.611 where: short stacking energy: -37.113 Base-Backbone interact. energy: -1.269 local terms energy: -65.873575 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -4.925 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: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -330.393565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.393565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.393565 (E_RNA) where: Base-Base interactions energy: -231.669 where: short stacking energy: -95.928 Base-Backbone interact. energy: -0.282 local terms energy: -98.442913 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -26.018 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: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -310.619490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.619490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.619490 (E_RNA) where: Base-Base interactions energy: -213.317 where: short stacking energy: -80.377 Base-Backbone interact. energy: 0.970 local terms energy: -98.272894 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -25.171 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: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -274.930978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.930978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.930978 (E_RNA) where: Base-Base interactions energy: -176.326 where: short stacking energy: -87.176 Base-Backbone interact. energy: -0.929 local terms energy: -98.282561 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -21.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -271.111998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.111998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.111998 (E_RNA) where: Base-Base interactions energy: -184.349 where: short stacking energy: -84.085 Base-Backbone interact. energy: -0.325 local terms energy: -86.438699 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -22.830 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: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -257.848997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.848997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.848997 (E_RNA) where: Base-Base interactions energy: -171.683 where: short stacking energy: -78.038 Base-Backbone interact. energy: -0.284 local terms energy: -89.452020 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -15.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.570 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -253.213010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.213010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.213010 (E_RNA) where: Base-Base interactions energy: -171.779 where: short stacking energy: -74.351 Base-Backbone interact. energy: -0.671 local terms energy: -80.763311 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -13.332 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -20.207 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: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -236.472631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.472631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.472631 (E_RNA) where: Base-Base interactions energy: -158.398 where: short stacking energy: -61.132 Base-Backbone interact. energy: -0.062 local terms energy: -78.598134 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -13.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -226.953558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.953558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.953558 (E_RNA) where: Base-Base interactions energy: -150.289 where: short stacking energy: -62.908 Base-Backbone interact. energy: -0.104 local terms energy: -76.560856 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -9.861 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -18.154 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: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -140.543604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.543604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.543604 (E_RNA) where: Base-Base interactions energy: -88.995 where: short stacking energy: -45.219 Base-Backbone interact. energy: -1.068 local terms energy: -50.480673 where: bonds (distance) C4'-P energy: -9.353 bonds (distance) P-C4' energy: -11.931 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -5.775 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: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -86.576922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.576922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.576922 (E_RNA) where: Base-Base interactions energy: -37.053 where: short stacking energy: -26.642 Base-Backbone interact. energy: 1.449 local terms energy: -50.972713 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -10.126 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -0.439 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: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -326.505722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.505722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.505722 (E_RNA) where: Base-Base interactions energy: -224.011 where: short stacking energy: -93.183 Base-Backbone interact. energy: -0.348 local terms energy: -103.023377 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -306.104515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.104515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.104515 (E_RNA) where: Base-Base interactions energy: -207.319 where: short stacking energy: -84.432 Base-Backbone interact. energy: -0.058 local terms energy: -98.727538 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -26.177 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: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -273.355333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.355333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.355333 (E_RNA) where: Base-Base interactions energy: -174.303 where: short stacking energy: -83.717 Base-Backbone interact. energy: -0.080 local terms energy: -99.513290 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -24.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -261.619628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.619628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.619628 (E_RNA) where: Base-Base interactions energy: -170.662 where: short stacking energy: -79.914 Base-Backbone interact. energy: 0.779 local terms energy: -91.736887 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -19.429 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: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -270.447924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.447924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.447924 (E_RNA) where: Base-Base interactions energy: -180.146 where: short stacking energy: -77.692 Base-Backbone interact. energy: -0.739 local terms energy: -89.562790 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -20.818 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: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -233.414700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.414700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.414700 (E_RNA) where: Base-Base interactions energy: -157.722 where: short stacking energy: -68.739 Base-Backbone interact. energy: -0.530 local terms energy: -75.163129 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -11.665 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: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -232.124607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.124607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.124607 (E_RNA) where: Base-Base interactions energy: -162.187 where: short stacking energy: -68.471 Base-Backbone interact. energy: -0.103 local terms energy: -69.834232 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -12.015 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -13.235 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: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -244.965175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.965175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.965175 (E_RNA) where: Base-Base interactions energy: -171.830 where: short stacking energy: -68.112 Base-Backbone interact. energy: -0.669 local terms energy: -72.466601 where: bonds (distance) C4'-P energy: -9.814 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -12.397 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: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -109.432740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.432740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.432740 (E_RNA) where: Base-Base interactions energy: -48.060 where: short stacking energy: -39.705 Base-Backbone interact. energy: -1.239 local terms energy: -60.158958 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -4.553 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: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -79.706901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.706901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.706901 (E_RNA) where: Base-Base interactions energy: -32.618 where: short stacking energy: -20.731 Base-Backbone interact. energy: 0.121 local terms energy: -49.694687 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -11.865 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: 1.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.485 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -309.410169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.410169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.410169 (E_RNA) where: Base-Base interactions energy: -213.184 where: short stacking energy: -90.700 Base-Backbone interact. energy: -0.289 local terms energy: -95.936813 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -13.663 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: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -320.931710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.931710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.931710 (E_RNA) where: Base-Base interactions energy: -222.290 where: short stacking energy: -89.512 Base-Backbone interact. energy: -0.354 local terms energy: -99.329221 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -15.120 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: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -271.393359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.393359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.393359 (E_RNA) where: Base-Base interactions energy: -180.799 where: short stacking energy: -81.042 Base-Backbone interact. energy: 1.652 local terms energy: -92.863926 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -20.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -262.115895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.115895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.115895 (E_RNA) where: Base-Base interactions energy: -176.401 where: short stacking energy: -75.008 Base-Backbone interact. energy: -0.925 local terms energy: -84.835037 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -6.622 tors. eta vs tors. theta energy: -20.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -264.901819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.901819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.901819 (E_RNA) where: Base-Base interactions energy: -167.167 where: short stacking energy: -76.358 Base-Backbone interact. energy: -1.058 local terms energy: -96.676411 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -21.942 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: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -243.390604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.390604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.390604 (E_RNA) where: Base-Base interactions energy: -165.615 where: short stacking energy: -73.938 Base-Backbone interact. energy: -0.381 local terms energy: -81.089868 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -14.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.695 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -228.570782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.570782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.570782 (E_RNA) where: Base-Base interactions energy: -155.090 where: short stacking energy: -59.324 Base-Backbone interact. energy: -0.152 local terms energy: -73.328381 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -13.277 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: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -223.158475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.158475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.158475 (E_RNA) where: Base-Base interactions energy: -144.305 where: short stacking energy: -60.541 Base-Backbone interact. energy: -1.093 local terms energy: -78.512014 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -11.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -89.965177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.965177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.965177 (E_RNA) where: Base-Base interactions energy: -30.295 where: short stacking energy: -25.391 Base-Backbone interact. energy: -0.507 local terms energy: -59.162609 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: 1.894 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: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -85.155203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.155203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.155203 (E_RNA) where: Base-Base interactions energy: -16.112 where: short stacking energy: -12.890 Base-Backbone interact. energy: -0.243 local terms energy: -69.572188 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: 0.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -314.102742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.102742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.102742 (E_RNA) where: Base-Base interactions energy: -220.186 where: short stacking energy: -86.137 Base-Backbone interact. energy: -0.091 local terms energy: -93.826660 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -18.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -324.134258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.134258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.134258 (E_RNA) where: Base-Base interactions energy: -222.905 where: short stacking energy: -97.438 Base-Backbone interact. energy: 0.750 local terms energy: -103.423759 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -24.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -264.792930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.792930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.792930 (E_RNA) where: Base-Base interactions energy: -173.959 where: short stacking energy: -79.290 Base-Backbone interact. energy: -0.153 local terms energy: -90.680867 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -18.266 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: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -252.428395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.428395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.428395 (E_RNA) where: Base-Base interactions energy: -167.121 where: short stacking energy: -76.800 Base-Backbone interact. energy: -0.259 local terms energy: -85.321166 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -15.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -272.662606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.662606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.662606 (E_RNA) where: Base-Base interactions energy: -183.642 where: short stacking energy: -86.567 Base-Backbone interact. energy: -0.110 local terms energy: -89.159692 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -21.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -235.274087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.274087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.274087 (E_RNA) where: Base-Base interactions energy: -151.053 where: short stacking energy: -69.179 Base-Backbone interact. energy: -0.138 local terms energy: -84.262611 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -10.917 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: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -233.664083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.664083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.664083 (E_RNA) where: Base-Base interactions energy: -160.341 where: short stacking energy: -69.488 Base-Backbone interact. energy: -0.096 local terms energy: -76.419904 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -15.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.193 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -235.558343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.558343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.558343 (E_RNA) where: Base-Base interactions energy: -155.499 where: short stacking energy: -64.438 Base-Backbone interact. energy: -0.231 local terms energy: -79.828924 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -15.664 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: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -95.801845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.801845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.801845 (E_RNA) where: Base-Base interactions energy: -40.153 where: short stacking energy: -30.089 Base-Backbone interact. energy: -0.706 local terms energy: -55.646962 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -2.145 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: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -84.801232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.801232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.801232 (E_RNA) where: Base-Base interactions energy: -23.456 where: short stacking energy: -17.953 Base-Backbone interact. energy: 0.443 local terms energy: -61.788834 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -0.745 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: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -327.737826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.737826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.737826 (E_RNA) where: Base-Base interactions energy: -225.488 where: short stacking energy: -94.033 Base-Backbone interact. energy: -0.468 local terms energy: -101.781800 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -28.023 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: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -312.994738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.994738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.994738 (E_RNA) where: Base-Base interactions energy: -214.349 where: short stacking energy: -89.758 Base-Backbone interact. energy: -0.338 local terms energy: -98.307481 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -23.714 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: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -265.168412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.168412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.168412 (E_RNA) where: Base-Base interactions energy: -179.535 where: short stacking energy: -74.344 Base-Backbone interact. energy: 1.458 local terms energy: -87.663350 where: bonds (distance) C4'-P energy: -11.771 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -19.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -258.816296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.816296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.816296 (E_RNA) where: Base-Base interactions energy: -163.441 where: short stacking energy: -80.778 Base-Backbone interact. energy: -0.141 local terms energy: -95.538917 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -19.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -274.412732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.412732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.412732 (E_RNA) where: Base-Base interactions energy: -193.359 where: short stacking energy: -76.095 Base-Backbone interact. energy: -0.267 local terms energy: -83.619808 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -8.352 tors. eta vs tors. theta energy: -20.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.833 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -232.928126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.928126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.928126 (E_RNA) where: Base-Base interactions energy: -160.125 where: short stacking energy: -56.442 Base-Backbone interact. energy: -0.817 local terms energy: -71.986079 where: bonds (distance) C4'-P energy: -10.789 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -12.751 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: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -226.336069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.336069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.336069 (E_RNA) where: Base-Base interactions energy: -155.805 where: short stacking energy: -69.520 Base-Backbone interact. energy: -0.309 local terms energy: -70.738310 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -14.218 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -16.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -223.546179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.546179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.546179 (E_RNA) where: Base-Base interactions energy: -143.179 where: short stacking energy: -63.852 Base-Backbone interact. energy: -1.438 local terms energy: -78.929143 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -14.517 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: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -93.664605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.664605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.664605 (E_RNA) where: Base-Base interactions energy: -35.160 where: short stacking energy: -28.010 Base-Backbone interact. energy: -0.879 local terms energy: -58.263112 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: 2.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -99.347060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.347060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.347060 (E_RNA) where: Base-Base interactions energy: -48.231 where: short stacking energy: -23.055 Base-Backbone interact. energy: -0.241 local terms energy: -50.875486 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -9.897 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: 1.551 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: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -325.555725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.555725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.555725 (E_RNA) where: Base-Base interactions energy: -230.412 where: short stacking energy: -92.947 Base-Backbone interact. energy: -0.607 local terms energy: -94.744599 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -25.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -316.223037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.223037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.223037 (E_RNA) where: Base-Base interactions energy: -218.271 where: short stacking energy: -86.187 Base-Backbone interact. energy: -0.594 local terms energy: -97.758667 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -23.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -270.464370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.464370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.464370 (E_RNA) where: Base-Base interactions energy: -186.527 where: short stacking energy: -80.576 Base-Backbone interact. energy: -0.520 local terms energy: -85.421049 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -17.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -269.367103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.367103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.367103 (E_RNA) where: Base-Base interactions energy: -181.535 where: short stacking energy: -82.998 Base-Backbone interact. energy: -0.624 local terms energy: -87.609376 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -17.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -264.246579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.246579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.246579 (E_RNA) where: Base-Base interactions energy: -182.481 where: short stacking energy: -70.024 Base-Backbone interact. energy: -0.459 local terms energy: -83.111450 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -13.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.805 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -259.746392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.746392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.746392 (E_RNA) where: Base-Base interactions energy: -175.295 where: short stacking energy: -68.476 Base-Backbone interact. energy: -0.611 local terms energy: -84.981459 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -17.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -245.695828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.695828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.695828 (E_RNA) where: Base-Base interactions energy: -162.663 where: short stacking energy: -71.815 Base-Backbone interact. energy: -0.546 local terms energy: -82.486471 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -18.816 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: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -231.950172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.950172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.950172 (E_RNA) where: Base-Base interactions energy: -150.365 where: short stacking energy: -70.511 Base-Backbone interact. energy: 0.615 local terms energy: -82.523911 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -17.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -94.157207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.157207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.157207 (E_RNA) where: Base-Base interactions energy: -27.730 where: short stacking energy: -19.595 Base-Backbone interact. energy: -0.512 local terms energy: -65.915862 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: 1.869 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: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -96.123444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.123444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.123444 (E_RNA) where: Base-Base interactions energy: -39.713 where: short stacking energy: -28.377 Base-Backbone interact. energy: -0.357 local terms energy: -56.053116 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -4.536 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: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -336.170140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.170140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.170140 (E_RNA) where: Base-Base interactions energy: -233.910 where: short stacking energy: -98.693 Base-Backbone interact. energy: -0.645 local terms energy: -102.512545 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -29.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -324.159293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.159293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.159293 (E_RNA) where: Base-Base interactions energy: -224.005 where: short stacking energy: -93.511 Base-Backbone interact. energy: -0.053 local terms energy: -100.101331 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -27.785 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: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -258.854519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.854519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.854519 (E_RNA) where: Base-Base interactions energy: -174.024 where: short stacking energy: -74.019 Base-Backbone interact. energy: -0.149 local terms energy: -85.296150 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -17.368 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: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -271.832371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.832371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.832371 (E_RNA) where: Base-Base interactions energy: -173.559 where: short stacking energy: -84.402 Base-Backbone interact. energy: -0.769 local terms energy: -97.504098 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -21.760 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: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -271.728654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.728654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.728654 (E_RNA) where: Base-Base interactions energy: -183.955 where: short stacking energy: -79.827 Base-Backbone interact. energy: -0.238 local terms energy: -87.593329 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -19.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -243.886476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.886476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.886476 (E_RNA) where: Base-Base interactions energy: -167.337 where: short stacking energy: -70.325 Base-Backbone interact. energy: -0.395 local terms energy: -76.678623 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -9.753 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: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -239.027892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.027892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.027892 (E_RNA) where: Base-Base interactions energy: -159.618 where: short stacking energy: -70.759 Base-Backbone interact. energy: -0.763 local terms energy: -78.716077 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -8.484 tors. eta vs tors. theta energy: -13.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -225.128877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.128877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.128877 (E_RNA) where: Base-Base interactions energy: -154.709 where: short stacking energy: -69.885 Base-Backbone interact. energy: -0.002 local terms energy: -74.274733 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -15.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.857 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -130.119764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.119764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.119764 (E_RNA) where: Base-Base interactions energy: -67.028 where: short stacking energy: -36.565 Base-Backbone interact. energy: -0.308 local terms energy: -64.476743 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -3.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.693 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -90.107971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.107971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.107971 (E_RNA) where: Base-Base interactions energy: -29.594 where: short stacking energy: -23.730 Base-Backbone interact. energy: 2.280 local terms energy: -62.794432 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -12.024 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: 1.126 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: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -330.915216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.915216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.915216 (E_RNA) where: Base-Base interactions energy: -230.854 where: short stacking energy: -97.618 Base-Backbone interact. energy: -0.430 local terms energy: -100.156255 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -30.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -276.133273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.133273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.133273 (E_RNA) where: Base-Base interactions energy: -179.869 where: short stacking energy: -82.064 Base-Backbone interact. energy: -0.216 local terms energy: -96.495256 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -23.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -317.598294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.598294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.598294 (E_RNA) where: Base-Base interactions energy: -221.716 where: short stacking energy: -90.961 Base-Backbone interact. energy: -0.032 local terms energy: -95.850129 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -22.241 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: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -257.775098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.775098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.775098 (E_RNA) where: Base-Base interactions energy: -175.332 where: short stacking energy: -79.072 Base-Backbone interact. energy: -0.014 local terms energy: -82.428867 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -18.931 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: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -260.448835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.448835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.448835 (E_RNA) where: Base-Base interactions energy: -161.732 where: short stacking energy: -75.538 Base-Backbone interact. energy: -0.230 local terms energy: -98.486423 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -24.843 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: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -254.451242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.451242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.451242 (E_RNA) where: Base-Base interactions energy: -169.114 where: short stacking energy: -78.867 Base-Backbone interact. energy: -0.331 local terms energy: -87.298824 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -21.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.293 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -246.319531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.319531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.319531 (E_RNA) where: Base-Base interactions energy: -165.772 where: short stacking energy: -73.453 Base-Backbone interact. energy: -0.488 local terms energy: -80.289472 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -15.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -234.509071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.509071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.509071 (E_RNA) where: Base-Base interactions energy: -163.356 where: short stacking energy: -70.781 Base-Backbone interact. energy: -0.316 local terms energy: -70.836750 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -12.183 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -7.987 tors. eta vs tors. theta energy: -19.803 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: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -104.227444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.227444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.227444 (E_RNA) where: Base-Base interactions energy: -48.732 where: short stacking energy: -28.516 Base-Backbone interact. energy: 0.612 local terms energy: -56.107251 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -13.757 flat angles P-C4'-P energy: -5.971 tors. eta vs tors. theta energy: 0.670 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: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -93.823702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.823702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.823702 (E_RNA) where: Base-Base interactions energy: -39.855 where: short stacking energy: -20.423 Base-Backbone interact. energy: -0.093 local terms energy: -54.344529 where: bonds (distance) C4'-P energy: -7.733 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -0.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -327.929739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.929739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.929739 (E_RNA) where: Base-Base interactions energy: -230.133 where: short stacking energy: -93.797 Base-Backbone interact. energy: 0.165 local terms energy: -99.447719 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -24.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -280.663004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.663004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.663004 (E_RNA) where: Base-Base interactions energy: -177.620 where: short stacking energy: -85.255 Base-Backbone interact. energy: -0.406 local terms energy: -102.637208 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -25.788 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: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -315.810013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.810013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.810013 (E_RNA) where: Base-Base interactions energy: -219.484 where: short stacking energy: -83.223 Base-Backbone interact. energy: -0.398 local terms energy: -95.928210 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -25.044 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: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -263.562673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.562673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.562673 (E_RNA) where: Base-Base interactions energy: -174.414 where: short stacking energy: -67.224 Base-Backbone interact. energy: 0.115 local terms energy: -90.102354 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -16.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -251.229143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.229143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.229143 (E_RNA) where: Base-Base interactions energy: -161.610 where: short stacking energy: -69.161 Base-Backbone interact. energy: -0.814 local terms energy: -89.447587 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -16.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -256.163895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.163895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.163895 (E_RNA) where: Base-Base interactions energy: -175.161 where: short stacking energy: -83.133 Base-Backbone interact. energy: -0.371 local terms energy: -80.661694 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -20.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -247.072362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.072362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.072362 (E_RNA) where: Base-Base interactions energy: -154.890 where: short stacking energy: -70.548 Base-Backbone interact. energy: -0.755 local terms energy: -91.427524 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -15.725 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: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -234.188180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.188180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.188180 (E_RNA) where: Base-Base interactions energy: -157.820 where: short stacking energy: -60.306 Base-Backbone interact. energy: -0.307 local terms energy: -76.062027 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -13.642 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: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -99.256639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.256639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.256639 (E_RNA) where: Base-Base interactions energy: -35.520 where: short stacking energy: -35.520 Base-Backbone interact. energy: 0.059 local terms energy: -64.405785 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -3.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -102.070443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.070443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.070443 (E_RNA) where: Base-Base interactions energy: -45.070 where: short stacking energy: -18.390 Base-Backbone interact. energy: -0.126 local terms energy: -57.060261 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -4.066 tors. eta vs tors. theta energy: 2.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -325.882175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.882175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.882175 (E_RNA) where: Base-Base interactions energy: -225.861 where: short stacking energy: -93.390 Base-Backbone interact. energy: -0.394 local terms energy: -99.848573 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -24.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -320.387599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.387599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.387599 (E_RNA) where: Base-Base interactions energy: -222.138 where: short stacking energy: -89.288 Base-Backbone interact. energy: -0.061 local terms energy: -98.188807 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -24.628 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: 409 Temperature: 1.000000 Total energy: -272.147300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.147300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.147300 (E_RNA) where: Base-Base interactions energy: -181.456 where: short stacking energy: -81.969 Base-Backbone interact. energy: -0.004 local terms energy: -91.218118 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -23.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -266.956130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.956130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.956130 (E_RNA) where: Base-Base interactions energy: -180.356 where: short stacking energy: -81.103 Base-Backbone interact. energy: -0.003 local terms energy: -86.597480 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -24.725 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: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -260.786371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.786371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.786371 (E_RNA) where: Base-Base interactions energy: -175.906 where: short stacking energy: -86.062 Base-Backbone interact. energy: -0.099 local terms energy: -87.102247 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -22.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.321 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -245.311358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.311358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.311358 (E_RNA) where: Base-Base interactions energy: -161.531 where: short stacking energy: -74.172 Base-Backbone interact. energy: -0.289 local terms energy: -83.491974 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -15.993 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: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -233.008893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.008893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.008893 (E_RNA) where: Base-Base interactions energy: -155.673 where: short stacking energy: -64.338 Base-Backbone interact. energy: -0.109 local terms energy: -77.227544 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -13.844 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -11.829 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: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -247.970238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.970238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.970238 (E_RNA) where: Base-Base interactions energy: -164.223 where: short stacking energy: -70.513 Base-Backbone interact. energy: -0.041 local terms energy: -83.706053 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -18.529 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: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -94.719956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.719956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.719956 (E_RNA) where: Base-Base interactions energy: -29.889 where: short stacking energy: -21.223 Base-Backbone interact. energy: -0.087 local terms energy: -66.903443 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: 0.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.159 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -91.368695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.368695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.368695 (E_RNA) where: Base-Base interactions energy: -37.718 where: short stacking energy: -23.722 Base-Backbone interact. energy: -2.111 local terms energy: -51.539714 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -9.856 flat angles P-C4'-P energy: -5.172 tors. eta vs tors. theta energy: 1.900 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: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -320.804217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.804217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.804217 (E_RNA) where: Base-Base interactions energy: -224.563 where: short stacking energy: -87.370 Base-Backbone interact. energy: -0.739 local terms energy: -95.502665 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -22.421 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: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -319.192981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.192981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.192981 (E_RNA) where: Base-Base interactions energy: -222.048 where: short stacking energy: -96.203 Base-Backbone interact. energy: -0.419 local terms energy: -97.670462 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -24.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -278.306153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.306153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.306153 (E_RNA) where: Base-Base interactions energy: -184.346 where: short stacking energy: -91.233 Base-Backbone interact. energy: -0.000 local terms energy: -94.575666 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -27.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -255.349318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.349318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.349318 (E_RNA) where: Base-Base interactions energy: -167.792 where: short stacking energy: -72.905 Base-Backbone interact. energy: 1.381 local terms energy: -88.938800 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -17.645 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: 5, replica: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -257.420876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.420876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.420876 (E_RNA) where: Base-Base interactions energy: -167.722 where: short stacking energy: -70.229 Base-Backbone interact. energy: -0.231 local terms energy: -89.668411 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -18.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -248.836265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.836265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.836265 (E_RNA) where: Base-Base interactions energy: -162.903 where: short stacking energy: -75.818 Base-Backbone interact. energy: -0.774 local terms energy: -87.702010 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -21.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.543 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -246.369793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.369793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.369793 (E_RNA) where: Base-Base interactions energy: -159.144 where: short stacking energy: -77.172 Base-Backbone interact. energy: -0.160 local terms energy: -87.066377 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -18.603 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: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -228.838527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.838527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.838527 (E_RNA) where: Base-Base interactions energy: -144.886 where: short stacking energy: -54.017 Base-Backbone interact. energy: -0.212 local terms energy: -83.740040 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -15.865 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: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -94.597324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.597324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.597324 (E_RNA) where: Base-Base interactions energy: -31.975 where: short stacking energy: -29.400 Base-Backbone interact. energy: 1.969 local terms energy: -65.025096 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -5.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -94.157193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.157193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.157193 (E_RNA) where: Base-Base interactions energy: -51.063 where: short stacking energy: -33.950 Base-Backbone interact. energy: -0.511 local terms energy: -42.583328 where: bonds (distance) C4'-P energy: -9.292 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -9.954 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: 1.480 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: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -324.697003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.697003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.697003 (E_RNA) where: Base-Base interactions energy: -224.625 where: short stacking energy: -97.321 Base-Backbone interact. energy: -0.292 local terms energy: -99.780030 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -26.696 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: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -326.037097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.037097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.037097 (E_RNA) where: Base-Base interactions energy: -224.891 where: short stacking energy: -94.032 Base-Backbone interact. energy: -0.393 local terms energy: -101.058669 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -27.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -253.646455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.646455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.646455 (E_RNA) where: Base-Base interactions energy: -174.051 where: short stacking energy: -82.960 Base-Backbone interact. energy: -0.975 local terms energy: -79.072113 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -11.111 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: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -256.487157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.487157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.487157 (E_RNA) where: Base-Base interactions energy: -164.634 where: short stacking energy: -77.307 Base-Backbone interact. energy: -0.588 local terms energy: -92.210239 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -24.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -267.025815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.025815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.025815 (E_RNA) where: Base-Base interactions energy: -181.050 where: short stacking energy: -77.297 Base-Backbone interact. energy: -0.229 local terms energy: -85.928142 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -19.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -241.613811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.613811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.613811 (E_RNA) where: Base-Base interactions energy: -154.895 where: short stacking energy: -68.241 Base-Backbone interact. energy: -1.179 local terms energy: -86.994605 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -15.821 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: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -235.317530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.317530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.317530 (E_RNA) where: Base-Base interactions energy: -152.196 where: short stacking energy: -67.302 Base-Backbone interact. energy: -0.040 local terms energy: -83.946738 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -17.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -221.336212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.336212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.336212 (E_RNA) where: Base-Base interactions energy: -149.017 where: short stacking energy: -66.167 Base-Backbone interact. energy: 0.461 local terms energy: -72.779906 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -11.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -112.948715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.948715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.948715 (E_RNA) where: Base-Base interactions energy: -57.585 where: short stacking energy: -38.236 Base-Backbone interact. energy: 1.154 local terms energy: -56.517610 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -9.329 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -4.640 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: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -117.490764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.490764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.490764 (E_RNA) where: Base-Base interactions energy: -56.030 where: short stacking energy: -32.978 Base-Backbone interact. energy: -0.001 local terms energy: -61.459488 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -15.164 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -4.925 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: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -311.948714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.948714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.948714 (E_RNA) where: Base-Base interactions energy: -216.711 where: short stacking energy: -85.878 Base-Backbone interact. energy: -0.167 local terms energy: -95.070682 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -24.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -314.444310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.444310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.444310 (E_RNA) where: Base-Base interactions energy: -225.948 where: short stacking energy: -89.692 Base-Backbone interact. energy: -0.406 local terms energy: -88.090413 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -21.343 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: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -275.727813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.727813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.727813 (E_RNA) where: Base-Base interactions energy: -187.942 where: short stacking energy: -88.731 Base-Backbone interact. energy: -0.112 local terms energy: -87.673409 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -22.001 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: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -270.728630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.728630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.728630 (E_RNA) where: Base-Base interactions energy: -187.906 where: short stacking energy: -85.236 Base-Backbone interact. energy: -0.026 local terms energy: -83.497092 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -19.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -266.240147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.240147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.240147 (E_RNA) where: Base-Base interactions energy: -184.406 where: short stacking energy: -78.233 Base-Backbone interact. energy: -0.157 local terms energy: -86.630599 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -21.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.954 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -244.653252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.653252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.653252 (E_RNA) where: Base-Base interactions energy: -159.167 where: short stacking energy: -63.760 Base-Backbone interact. energy: -0.174 local terms energy: -85.908139 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -15.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -229.655603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.655603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.655603 (E_RNA) where: Base-Base interactions energy: -156.388 where: short stacking energy: -55.845 Base-Backbone interact. energy: -0.971 local terms energy: -72.296116 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -12.667 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -11.641 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: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -235.941482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.941482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.941482 (E_RNA) where: Base-Base interactions energy: -158.901 where: short stacking energy: -63.764 Base-Backbone interact. energy: -0.303 local terms energy: -76.737218 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -11.867 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: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -99.677620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.677620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.677620 (E_RNA) where: Base-Base interactions energy: -45.036 where: short stacking energy: -31.001 Base-Backbone interact. energy: 0.626 local terms energy: -58.123502 where: bonds (distance) C4'-P energy: -9.298 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -1.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.856 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -99.343724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.343724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.343724 (E_RNA) where: Base-Base interactions energy: -36.853 where: short stacking energy: -31.593 Base-Backbone interact. energy: -0.573 local terms energy: -62.215079 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -0.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -325.268925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.268925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.268925 (E_RNA) where: Base-Base interactions energy: -224.653 where: short stacking energy: -92.595 Base-Backbone interact. energy: -0.180 local terms energy: -100.435676 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -27.646 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: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -260.422538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.422538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.422538 (E_RNA) where: Base-Base interactions energy: -167.979 where: short stacking energy: -81.500 Base-Backbone interact. energy: -0.066 local terms energy: -92.377691 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -19.078 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: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -299.175047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.175047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.175047 (E_RNA) where: Base-Base interactions energy: -205.678 where: short stacking energy: -83.921 Base-Backbone interact. energy: -0.362 local terms energy: -93.801294 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -12.354 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -21.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -258.916277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.916277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.916277 (E_RNA) where: Base-Base interactions energy: -186.131 where: short stacking energy: -79.372 Base-Backbone interact. energy: -0.425 local terms energy: -72.954349 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -6.021 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -14.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -249.205449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.205449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.205449 (E_RNA) where: Base-Base interactions energy: -164.240 where: short stacking energy: -76.377 Base-Backbone interact. energy: -0.433 local terms energy: -84.814792 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -17.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -235.771811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.771811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.771811 (E_RNA) where: Base-Base interactions energy: -153.950 where: short stacking energy: -59.404 Base-Backbone interact. energy: -0.914 local terms energy: -81.685067 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -11.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -225.691932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.691932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.691932 (E_RNA) where: Base-Base interactions energy: -151.738 where: short stacking energy: -71.076 Base-Backbone interact. energy: 1.496 local terms energy: -75.450310 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -14.139 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: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -235.529375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.529375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.529375 (E_RNA) where: Base-Base interactions energy: -160.084 where: short stacking energy: -65.736 Base-Backbone interact. energy: -0.572 local terms energy: -74.888782 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -10.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -106.090905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.090905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.090905 (E_RNA) where: Base-Base interactions energy: -37.337 where: short stacking energy: -29.713 Base-Backbone interact. energy: -0.261 local terms energy: -68.823830 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: 1.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -91.350016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.350016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.350016 (E_RNA) where: Base-Base interactions energy: -37.421 where: short stacking energy: -31.916 Base-Backbone interact. energy: -0.415 local terms energy: -56.991315 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: 1.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.477 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -334.965601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.965601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.965601 (E_RNA) where: Base-Base interactions energy: -230.535 where: short stacking energy: -96.796 Base-Backbone interact. energy: -1.341 local terms energy: -103.088831 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -27.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -274.586495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.586495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.586495 (E_RNA) where: Base-Base interactions energy: -191.304 where: short stacking energy: -86.056 Base-Backbone interact. energy: 1.329 local terms energy: -84.625365 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -18.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -300.899054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.899054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.899054 (E_RNA) where: Base-Base interactions energy: -205.873 where: short stacking energy: -86.223 Base-Backbone interact. energy: -0.476 local terms energy: -94.550129 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -22.309 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: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -260.784930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.784930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.784930 (E_RNA) where: Base-Base interactions energy: -165.698 where: short stacking energy: -81.990 Base-Backbone interact. energy: -0.621 local terms energy: -94.804686 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -20.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -256.070309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.070309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.070309 (E_RNA) where: Base-Base interactions energy: -164.534 where: short stacking energy: -74.202 Base-Backbone interact. energy: -0.177 local terms energy: -91.359195 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -20.339 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: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -237.538850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.538850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.538850 (E_RNA) where: Base-Base interactions energy: -170.694 where: short stacking energy: -73.133 Base-Backbone interact. energy: -0.654 local terms energy: -66.459136 where: bonds (distance) C4'-P energy: -8.001 bonds (distance) P-C4' energy: -11.665 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -16.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -250.542199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.542199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.542199 (E_RNA) where: Base-Base interactions energy: -164.989 where: short stacking energy: -74.659 Base-Backbone interact. energy: -0.169 local terms energy: -86.155526 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -18.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -227.783579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.783579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.783579 (E_RNA) where: Base-Base interactions energy: -149.684 where: short stacking energy: -66.159 Base-Backbone interact. energy: -0.002 local terms energy: -78.097538 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -17.752 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: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -89.843342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.843342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.843342 (E_RNA) where: Base-Base interactions energy: -32.775 where: short stacking energy: -22.808 Base-Backbone interact. energy: -1.035 local terms energy: -56.033261 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: 2.074 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: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -83.931913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.931913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.931913 (E_RNA) where: Base-Base interactions energy: -33.976 where: short stacking energy: -25.566 Base-Backbone interact. energy: 0.931 local terms energy: -52.038376 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -5.832 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: 0.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -324.029208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.029208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.029208 (E_RNA) where: Base-Base interactions energy: -226.596 where: short stacking energy: -86.983 Base-Backbone interact. energy: -0.057 local terms energy: -97.376271 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -27.592 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: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -310.256858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.256858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.256858 (E_RNA) where: Base-Base interactions energy: -212.333 where: short stacking energy: -88.448 Base-Backbone interact. energy: -0.300 local terms energy: -97.624337 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -21.430 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: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -271.263005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.263005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.263005 (E_RNA) where: Base-Base interactions energy: -183.608 where: short stacking energy: -78.625 Base-Backbone interact. energy: -0.252 local terms energy: -89.006412 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -20.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.603 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -264.019736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.019736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.019736 (E_RNA) where: Base-Base interactions energy: -178.200 where: short stacking energy: -76.795 Base-Backbone interact. energy: -0.004 local terms energy: -85.815678 where: bonds (distance) C4'-P energy: -10.977 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -20.758 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: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -258.355080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.355080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.355080 (E_RNA) where: Base-Base interactions energy: -164.144 where: short stacking energy: -73.292 Base-Backbone interact. energy: -0.063 local terms energy: -94.362327 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -19.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -230.165321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.165321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.165321 (E_RNA) where: Base-Base interactions energy: -153.436 where: short stacking energy: -68.719 Base-Backbone interact. energy: 0.987 local terms energy: -77.716287 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -17.111 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: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -237.089380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.089380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.089380 (E_RNA) where: Base-Base interactions energy: -160.131 where: short stacking energy: -73.620 Base-Backbone interact. energy: -0.097 local terms energy: -78.388682 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -17.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -224.249456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.249456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.249456 (E_RNA) where: Base-Base interactions energy: -150.066 where: short stacking energy: -70.047 Base-Backbone interact. energy: -0.086 local terms energy: -74.096815 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -13.456 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -17.708 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: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -100.334184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.334184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.334184 (E_RNA) where: Base-Base interactions energy: -39.904 where: short stacking energy: -23.964 Base-Backbone interact. energy: -1.557 local terms energy: -58.940564 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: 2.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -90.802949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.802949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.802949 (E_RNA) where: Base-Base interactions energy: -32.781 where: short stacking energy: -16.857 Base-Backbone interact. energy: -0.266 local terms energy: -57.756075 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -10.128 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -2.724 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: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -319.739548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.739548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.739548 (E_RNA) where: Base-Base interactions energy: -225.745 where: short stacking energy: -90.737 Base-Backbone interact. energy: -0.880 local terms energy: -93.114876 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -26.190 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: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -320.208879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.208879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.208879 (E_RNA) where: Base-Base interactions energy: -222.365 where: short stacking energy: -89.179 Base-Backbone interact. energy: -0.378 local terms energy: -97.466055 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -23.664 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: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -274.386004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.386004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.386004 (E_RNA) where: Base-Base interactions energy: -182.810 where: short stacking energy: -84.669 Base-Backbone interact. energy: -0.082 local terms energy: -91.592925 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -21.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -265.338772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.338772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.338772 (E_RNA) where: Base-Base interactions energy: -177.983 where: short stacking energy: -78.464 Base-Backbone interact. energy: -0.114 local terms energy: -87.241219 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -12.517 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -20.114 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: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -232.288770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.288770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.288770 (E_RNA) where: Base-Base interactions energy: -145.305 where: short stacking energy: -67.472 Base-Backbone interact. energy: -0.007 local terms energy: -87.039794 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -14.212 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: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -239.705964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.705964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.705964 (E_RNA) where: Base-Base interactions energy: -158.831 where: short stacking energy: -72.660 Base-Backbone interact. energy: -0.005 local terms energy: -81.593629 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -18.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -221.904066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.904066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.904066 (E_RNA) where: Base-Base interactions energy: -158.176 where: short stacking energy: -63.567 Base-Backbone interact. energy: 0.145 local terms energy: -64.656665 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -9.125 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -16.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -220.125846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.125846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.125846 (E_RNA) where: Base-Base interactions energy: -139.837 where: short stacking energy: -56.889 Base-Backbone interact. energy: 0.559 local terms energy: -81.161200 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -8.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -100.240091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.240091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.240091 (E_RNA) where: Base-Base interactions energy: -39.081 where: short stacking energy: -27.707 Base-Backbone interact. energy: -0.760 local terms energy: -60.398646 where: bonds (distance) C4'-P energy: -8.365 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: 0.832 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: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -88.606081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.606081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.606081 (E_RNA) where: Base-Base interactions energy: -37.389 where: short stacking energy: -33.110 Base-Backbone interact. energy: -0.108 local terms energy: -51.109975 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -11.940 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: 4.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -329.645841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.645841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.645841 (E_RNA) where: Base-Base interactions energy: -230.177 where: short stacking energy: -94.725 Base-Backbone interact. energy: -0.536 local terms energy: -99.237686 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -24.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -327.642010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.642010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.642010 (E_RNA) where: Base-Base interactions energy: -227.543 where: short stacking energy: -101.204 Base-Backbone interact. energy: -0.298 local terms energy: -99.800465 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -26.402 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: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -277.311640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.311640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.311640 (E_RNA) where: Base-Base interactions energy: -194.678 where: short stacking energy: -89.406 Base-Backbone interact. energy: -0.004 local terms energy: -83.467046 where: bonds (distance) C4'-P energy: -11.665 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -21.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -282.148633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.148633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.148633 (E_RNA) where: Base-Base interactions energy: -191.959 where: short stacking energy: -82.385 Base-Backbone interact. energy: -0.510 local terms energy: -89.679059 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -12.301 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: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -265.487603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.487603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.487603 (E_RNA) where: Base-Base interactions energy: -175.326 where: short stacking energy: -76.018 Base-Backbone interact. energy: -0.007 local terms energy: -92.258553 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -17.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.104 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -254.548523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.548523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.548523 (E_RNA) where: Base-Base interactions energy: -162.375 where: short stacking energy: -80.823 Base-Backbone interact. energy: 2.580 local terms energy: -95.812228 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -20.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -234.528314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.528314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.528314 (E_RNA) where: Base-Base interactions energy: -156.546 where: short stacking energy: -57.333 Base-Backbone interact. energy: -0.446 local terms energy: -79.165309 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -12.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -223.904134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.904134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.904134 (E_RNA) where: Base-Base interactions energy: -156.930 where: short stacking energy: -68.445 Base-Backbone interact. energy: -0.067 local terms energy: -66.906730 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -7.119 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -13.146 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: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -92.918897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.918897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.918897 (E_RNA) where: Base-Base interactions energy: -33.378 where: short stacking energy: -34.678 Base-Backbone interact. energy: -0.712 local terms energy: -58.828327 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -2.031 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: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -85.646369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.646369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.646369 (E_RNA) where: Base-Base interactions energy: -22.795 where: short stacking energy: -18.373 Base-Backbone interact. energy: -0.650 local terms energy: -63.056454 where: bonds (distance) C4'-P energy: -10.958 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -1.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -332.468924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.468924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.468924 (E_RNA) where: Base-Base interactions energy: -232.807 where: short stacking energy: -99.511 Base-Backbone interact. energy: -0.582 local terms energy: -99.079855 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -26.723 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: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -319.628467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.628467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.628467 (E_RNA) where: Base-Base interactions energy: -219.439 where: short stacking energy: -87.568 Base-Backbone interact. energy: -0.734 local terms energy: -99.454835 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -24.194 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: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -291.777965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.777965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.777965 (E_RNA) where: Base-Base interactions energy: -191.727 where: short stacking energy: -93.931 Base-Backbone interact. energy: -0.134 local terms energy: -99.916993 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -26.054 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: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -255.730641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.730641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.730641 (E_RNA) where: Base-Base interactions energy: -185.993 where: short stacking energy: -71.686 Base-Backbone interact. energy: -0.172 local terms energy: -73.033024 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -10.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.467 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -247.109302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.109302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.109302 (E_RNA) where: Base-Base interactions energy: -158.454 where: short stacking energy: -72.331 Base-Backbone interact. energy: -0.139 local terms energy: -89.077261 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -17.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -260.400696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.400696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.400696 (E_RNA) where: Base-Base interactions energy: -171.070 where: short stacking energy: -82.441 Base-Backbone interact. energy: -0.043 local terms energy: -89.287819 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -21.348 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: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -233.835206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.835206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.835206 (E_RNA) where: Base-Base interactions energy: -151.656 where: short stacking energy: -69.203 Base-Backbone interact. energy: -0.071 local terms energy: -82.108164 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -16.954 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: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -236.604707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.604707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.604707 (E_RNA) where: Base-Base interactions energy: -156.726 where: short stacking energy: -68.043 Base-Backbone interact. energy: -0.036 local terms energy: -79.842803 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -14.357 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -15.085 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: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -127.753736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.753736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.753736 (E_RNA) where: Base-Base interactions energy: -67.919 where: short stacking energy: -31.156 Base-Backbone interact. energy: -0.642 local terms energy: -59.193302 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: 1.102 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: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -128.014234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.014234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.014234 (E_RNA) where: Base-Base interactions energy: -75.487 where: short stacking energy: -35.897 Base-Backbone interact. energy: -0.100 local terms energy: -53.559238 where: bonds (distance) C4'-P energy: -11.221 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: 1.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -336.023215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.023215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.023215 (E_RNA) where: Base-Base interactions energy: -231.405 where: short stacking energy: -93.837 Base-Backbone interact. energy: -0.559 local terms energy: -104.058935 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -29.046 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: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -316.295586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.295586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.295586 (E_RNA) where: Base-Base interactions energy: -219.861 where: short stacking energy: -86.229 Base-Backbone interact. energy: -0.147 local terms energy: -96.287348 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -23.831 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: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -271.794452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.794452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.794452 (E_RNA) where: Base-Base interactions energy: -178.559 where: short stacking energy: -83.095 Base-Backbone interact. energy: -0.019 local terms energy: -98.739762 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -25.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.524 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -256.961063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.961063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.961063 (E_RNA) where: Base-Base interactions energy: -172.844 where: short stacking energy: -80.229 Base-Backbone interact. energy: -0.220 local terms energy: -84.489509 where: bonds (distance) C4'-P energy: -11.785 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -15.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -257.731167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.731167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.731167 (E_RNA) where: Base-Base interactions energy: -172.537 where: short stacking energy: -87.600 Base-Backbone interact. energy: -0.045 local terms energy: -85.149117 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -12.289 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: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -236.749746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.749746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.749746 (E_RNA) where: Base-Base interactions energy: -152.613 where: short stacking energy: -68.986 Base-Backbone interact. energy: -0.754 local terms energy: -83.382808 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -14.368 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: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -250.800458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.800458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.800458 (E_RNA) where: Base-Base interactions energy: -164.707 where: short stacking energy: -69.959 Base-Backbone interact. energy: -0.118 local terms energy: -86.170670 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -21.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -230.857056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.857056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.857056 (E_RNA) where: Base-Base interactions energy: -154.539 where: short stacking energy: -69.147 Base-Backbone interact. energy: -0.274 local terms energy: -76.044080 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -13.270 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: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -209.897600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.897600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.897600 (E_RNA) where: Base-Base interactions energy: -136.259 where: short stacking energy: -59.147 Base-Backbone interact. energy: -0.682 local terms energy: -75.830586 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -12.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.874 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -85.622222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.622222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.622222 (E_RNA) where: Base-Base interactions energy: -32.846 where: short stacking energy: -19.801 Base-Backbone interact. energy: -0.282 local terms energy: -53.368526 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: 5.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -326.080070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.080070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.080070 (E_RNA) where: Base-Base interactions energy: -222.662 where: short stacking energy: -84.877 Base-Backbone interact. energy: -2.130 local terms energy: -101.288083 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -23.390 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: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -319.437200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.437200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.437200 (E_RNA) where: Base-Base interactions energy: -220.778 where: short stacking energy: -91.052 Base-Backbone interact. energy: -0.005 local terms energy: -98.953772 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -257.007956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.007956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.007956 (E_RNA) where: Base-Base interactions energy: -171.383 where: short stacking energy: -83.841 Base-Backbone interact. energy: -0.660 local terms energy: -84.963996 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -21.188 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: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -252.099935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.099935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.099935 (E_RNA) where: Base-Base interactions energy: -164.177 where: short stacking energy: -77.388 Base-Backbone interact. energy: -0.041 local terms energy: -89.136084 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -18.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -262.805454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.805454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.805454 (E_RNA) where: Base-Base interactions energy: -174.373 where: short stacking energy: -88.182 Base-Backbone interact. energy: -0.193 local terms energy: -88.239549 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -26.230 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: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -246.124894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.124894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.124894 (E_RNA) where: Base-Base interactions energy: -167.988 where: short stacking energy: -63.883 Base-Backbone interact. energy: -0.141 local terms energy: -77.996488 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -12.790 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -15.596 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: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -237.661897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.661897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.661897 (E_RNA) where: Base-Base interactions energy: -161.908 where: short stacking energy: -78.973 Base-Backbone interact. energy: -0.000 local terms energy: -75.753343 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -13.833 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: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -236.868813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.868813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.868813 (E_RNA) where: Base-Base interactions energy: -166.447 where: short stacking energy: -73.607 Base-Backbone interact. energy: 0.949 local terms energy: -71.371152 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -9.128 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -19.316 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: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -225.802957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.802957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.802957 (E_RNA) where: Base-Base interactions energy: -159.255 where: short stacking energy: -74.082 Base-Backbone interact. energy: -1.088 local terms energy: -65.459948 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -8.710 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -16.581 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: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -84.436542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.436542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.436542 (E_RNA) where: Base-Base interactions energy: -27.713 where: short stacking energy: -23.905 Base-Backbone interact. energy: 1.483 local terms energy: -58.206327 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -12.475 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -7.569 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: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -325.686963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.686963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.686963 (E_RNA) where: Base-Base interactions energy: -221.997 where: short stacking energy: -93.845 Base-Backbone interact. energy: -0.597 local terms energy: -103.092509 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -24.616 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: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -306.151323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.151323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.151323 (E_RNA) where: Base-Base interactions energy: -212.356 where: short stacking energy: -80.049 Base-Backbone interact. energy: -0.604 local terms energy: -93.192009 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -20.210 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: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -263.366217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.366217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.366217 (E_RNA) where: Base-Base interactions energy: -173.869 where: short stacking energy: -71.658 Base-Backbone interact. energy: -0.213 local terms energy: -89.284104 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -17.791 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: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -251.477665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.477665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.477665 (E_RNA) where: Base-Base interactions energy: -165.876 where: short stacking energy: -74.680 Base-Backbone interact. energy: -0.391 local terms energy: -85.209901 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -16.309 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: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -245.530280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.530280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.530280 (E_RNA) where: Base-Base interactions energy: -166.828 where: short stacking energy: -70.347 Base-Backbone interact. energy: -0.116 local terms energy: -79.143112 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -16.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -243.495730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.495730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.495730 (E_RNA) where: Base-Base interactions energy: -158.430 where: short stacking energy: -72.562 Base-Backbone interact. energy: -0.003 local terms energy: -85.953005 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -18.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -242.442526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.442526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.442526 (E_RNA) where: Base-Base interactions energy: -161.347 where: short stacking energy: -70.271 Base-Backbone interact. energy: -0.186 local terms energy: -81.103659 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -12.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -231.062453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.062453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.062453 (E_RNA) where: Base-Base interactions energy: -150.909 where: short stacking energy: -65.341 Base-Backbone interact. energy: -1.332 local terms energy: -78.820960 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -15.346 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: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -209.806370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.806370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.806370 (E_RNA) where: Base-Base interactions energy: -133.574 where: short stacking energy: -57.703 Base-Backbone interact. energy: -0.054 local terms energy: -76.177742 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -14.994 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: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -100.253347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.253347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.253347 (E_RNA) where: Base-Base interactions energy: -56.509 where: short stacking energy: -23.477 Base-Backbone interact. energy: -0.561 local terms energy: -43.183126 where: bonds (distance) C4'-P energy: -10.560 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -13.002 flat angles P-C4'-P energy: -2.489 tors. eta vs tors. theta energy: 3.103 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: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -323.118790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.118790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.118790 (E_RNA) where: Base-Base interactions energy: -225.431 where: short stacking energy: -89.890 Base-Backbone interact. energy: -0.447 local terms energy: -97.241607 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -25.477 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: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -293.671213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.671213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.671213 (E_RNA) where: Base-Base interactions energy: -202.062 where: short stacking energy: -86.842 Base-Backbone interact. energy: -0.066 local terms energy: -91.543123 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -23.994 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: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -269.210150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.210150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.210150 (E_RNA) where: Base-Base interactions energy: -174.389 where: short stacking energy: -89.150 Base-Backbone interact. energy: -0.586 local terms energy: -95.007768 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -25.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -274.932456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.932456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.932456 (E_RNA) where: Base-Base interactions energy: -187.127 where: short stacking energy: -85.818 Base-Backbone interact. energy: -0.850 local terms energy: -86.955834 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -21.906 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: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -240.704058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.704058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.704058 (E_RNA) where: Base-Base interactions energy: -164.771 where: short stacking energy: -73.542 Base-Backbone interact. energy: -0.196 local terms energy: -76.427912 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -15.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -249.684459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.684459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.684459 (E_RNA) where: Base-Base interactions energy: -166.768 where: short stacking energy: -70.134 Base-Backbone interact. energy: -0.789 local terms energy: -82.127212 where: bonds (distance) C4'-P energy: -10.986 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -18.821 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: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -242.880044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.880044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.880044 (E_RNA) where: Base-Base interactions energy: -162.397 where: short stacking energy: -68.882 Base-Backbone interact. energy: -0.499 local terms energy: -79.983957 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -18.272 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: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -227.862421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.862421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.862421 (E_RNA) where: Base-Base interactions energy: -152.813 where: short stacking energy: -70.839 Base-Backbone interact. energy: -0.822 local terms energy: -74.227164 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -13.997 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: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -118.330319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.330319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.330319 (E_RNA) where: Base-Base interactions energy: -59.888 where: short stacking energy: -30.348 Base-Backbone interact. energy: -0.373 local terms energy: -58.069869 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: 0.948 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: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -189.799533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.799533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.799533 (E_RNA) where: Base-Base interactions energy: -114.342 where: short stacking energy: -53.981 Base-Backbone interact. energy: -0.270 local terms energy: -75.187580 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -9.681 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: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -324.546951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.546951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.546951 (E_RNA) where: Base-Base interactions energy: -233.345 where: short stacking energy: -87.324 Base-Backbone interact. energy: -1.120 local terms energy: -90.998857 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -21.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -310.931463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.931463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.931463 (E_RNA) where: Base-Base interactions energy: -214.187 where: short stacking energy: -85.532 Base-Backbone interact. energy: -0.237 local terms energy: -96.506946 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -22.521 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: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -269.767719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.767719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.767719 (E_RNA) where: Base-Base interactions energy: -181.930 where: short stacking energy: -86.257 Base-Backbone interact. energy: -0.585 local terms energy: -88.430120 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -17.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -262.082090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.082090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.082090 (E_RNA) where: Base-Base interactions energy: -169.217 where: short stacking energy: -72.994 Base-Backbone interact. energy: -0.106 local terms energy: -92.758815 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -20.408 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: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -225.935974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.935974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.935974 (E_RNA) where: Base-Base interactions energy: -144.961 where: short stacking energy: -58.900 Base-Backbone interact. energy: -0.057 local terms energy: -80.917577 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -14.151 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: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -243.870017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.870017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.870017 (E_RNA) where: Base-Base interactions energy: -159.200 where: short stacking energy: -69.144 Base-Backbone interact. energy: -0.346 local terms energy: -84.324624 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -16.396 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: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -240.416880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.416880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.416880 (E_RNA) where: Base-Base interactions energy: -162.527 where: short stacking energy: -77.993 Base-Backbone interact. energy: -0.112 local terms energy: -78.784659 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -19.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -206.076521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.076521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.076521 (E_RNA) where: Base-Base interactions energy: -144.017 where: short stacking energy: -61.905 Base-Backbone interact. energy: -0.032 local terms energy: -62.027282 where: bonds (distance) C4'-P energy: -11.548 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -7.564 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: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -94.807008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.807008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.807008 (E_RNA) where: Base-Base interactions energy: -40.644 where: short stacking energy: -33.732 Base-Backbone interact. energy: -0.115 local terms energy: -54.048018 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -4.924 tors. eta vs tors. theta energy: -2.770 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: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -154.585468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.585468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.585468 (E_RNA) where: Base-Base interactions energy: -91.125 where: short stacking energy: -40.522 Base-Backbone interact. energy: -0.197 local terms energy: -63.262705 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -7.252 tors. eta vs tors. theta energy: -8.801 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: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -316.690151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.690151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.690151 (E_RNA) where: Base-Base interactions energy: -217.034 where: short stacking energy: -86.389 Base-Backbone interact. energy: -0.197 local terms energy: -99.458860 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -22.435 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: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -330.689919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.689919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.689919 (E_RNA) where: Base-Base interactions energy: -237.534 where: short stacking energy: -93.838 Base-Backbone interact. energy: -0.474 local terms energy: -92.682600 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -22.888 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: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -285.861414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.861414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.861414 (E_RNA) where: Base-Base interactions energy: -200.430 where: short stacking energy: -76.899 Base-Backbone interact. energy: -0.437 local terms energy: -84.994654 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -21.722 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: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -242.012198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.012198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.012198 (E_RNA) where: Base-Base interactions energy: -163.678 where: short stacking energy: -71.375 Base-Backbone interact. energy: -0.255 local terms energy: -78.078485 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -12.450 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -15.275 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: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -251.218654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.218654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.218654 (E_RNA) where: Base-Base interactions energy: -164.777 where: short stacking energy: -73.008 Base-Backbone interact. energy: 0.895 local terms energy: -87.336600 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -14.592 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: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -241.726939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.726939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.726939 (E_RNA) where: Base-Base interactions energy: -161.399 where: short stacking energy: -65.260 Base-Backbone interact. energy: -0.176 local terms energy: -81.084047 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -14.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -223.447195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.447195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.447195 (E_RNA) where: Base-Base interactions energy: -163.573 where: short stacking energy: -66.633 Base-Backbone interact. energy: 2.627 local terms energy: -62.500839 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -12.606 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -10.562 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: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -233.260826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.260826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.260826 (E_RNA) where: Base-Base interactions energy: -153.167 where: short stacking energy: -66.282 Base-Backbone interact. energy: -0.469 local terms energy: -80.809631 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -15.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -96.949435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.949435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.949435 (E_RNA) where: Base-Base interactions energy: -36.475 where: short stacking energy: -18.762 Base-Backbone interact. energy: -1.518 local terms energy: -58.956820 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -6.968 tors. eta vs tors. theta energy: -0.984 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: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -112.214880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.214880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.214880 (E_RNA) where: Base-Base interactions energy: -52.082 where: short stacking energy: -34.403 Base-Backbone interact. energy: -0.246 local terms energy: -60.511688 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -2.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -319.704727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.704727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.704727 (E_RNA) where: Base-Base interactions energy: -210.502 where: short stacking energy: -85.437 Base-Backbone interact. energy: -0.353 local terms energy: -108.849965 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -25.699 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: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -300.323783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.323783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.323783 (E_RNA) where: Base-Base interactions energy: -206.583 where: short stacking energy: -76.362 Base-Backbone interact. energy: -0.044 local terms energy: -93.696785 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -22.101 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: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -264.189247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.189247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.189247 (E_RNA) where: Base-Base interactions energy: -174.172 where: short stacking energy: -79.929 Base-Backbone interact. energy: 0.023 local terms energy: -90.084088 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -14.081 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: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -259.868426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.868426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.868426 (E_RNA) where: Base-Base interactions energy: -185.895 where: short stacking energy: -83.572 Base-Backbone interact. energy: -0.127 local terms energy: -76.239754 where: bonds (distance) C4'-P energy: -8.545 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -19.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -242.437272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.437272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.437272 (E_RNA) where: Base-Base interactions energy: -154.763 where: short stacking energy: -67.600 Base-Backbone interact. energy: -0.022 local terms energy: -88.918650 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -19.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -239.661755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.661755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.661755 (E_RNA) where: Base-Base interactions energy: -153.654 where: short stacking energy: -70.765 Base-Backbone interact. energy: -0.064 local terms energy: -85.943532 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -19.814 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: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -248.450320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.450320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.450320 (E_RNA) where: Base-Base interactions energy: -175.404 where: short stacking energy: -73.523 Base-Backbone interact. energy: -0.179 local terms energy: -72.940998 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -10.368 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -17.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -205.066603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.066603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.066603 (E_RNA) where: Base-Base interactions energy: -132.683 where: short stacking energy: -47.864 Base-Backbone interact. energy: -0.187 local terms energy: -73.732456 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -8.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -89.419944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.419944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.419944 (E_RNA) where: Base-Base interactions energy: -31.558 where: short stacking energy: -22.723 Base-Backbone interact. energy: -0.461 local terms energy: -57.564973 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -9.405 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -6.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -92.520933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.520933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.520933 (E_RNA) where: Base-Base interactions energy: -34.976 where: short stacking energy: -25.225 Base-Backbone interact. energy: -1.584 local terms energy: -57.035009 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -5.808 tors. eta vs tors. theta energy: -1.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -320.322884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.322884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.322884 (E_RNA) where: Base-Base interactions energy: -220.546 where: short stacking energy: -91.702 Base-Backbone interact. energy: 1.591 local terms energy: -101.368395 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -25.900 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: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -314.478071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.478071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.478071 (E_RNA) where: Base-Base interactions energy: -210.758 where: short stacking energy: -83.303 Base-Backbone interact. energy: -1.041 local terms energy: -102.679191 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -25.126 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: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -286.882856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.882856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.882856 (E_RNA) where: Base-Base interactions energy: -200.900 where: short stacking energy: -80.060 Base-Backbone interact. energy: -0.009 local terms energy: -86.370030 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -20.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -263.594479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.594479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.594479 (E_RNA) where: Base-Base interactions energy: -177.438 where: short stacking energy: -84.353 Base-Backbone interact. energy: -0.227 local terms energy: -85.929968 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -19.415 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: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -255.065689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.065689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.065689 (E_RNA) where: Base-Base interactions energy: -164.959 where: short stacking energy: -75.544 Base-Backbone interact. energy: -0.665 local terms energy: -89.535325 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -20.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -256.239338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.239338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.239338 (E_RNA) where: Base-Base interactions energy: -170.942 where: short stacking energy: -81.769 Base-Backbone interact. energy: -0.320 local terms energy: -84.977299 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -23.208 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: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -238.666137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.666137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.666137 (E_RNA) where: Base-Base interactions energy: -156.684 where: short stacking energy: -72.119 Base-Backbone interact. energy: -0.004 local terms energy: -81.977623 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -18.231 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: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -236.856041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.856041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.856041 (E_RNA) where: Base-Base interactions energy: -155.390 where: short stacking energy: -78.124 Base-Backbone interact. energy: -0.007 local terms energy: -81.459588 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -20.232 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: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -97.224420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.224420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.224420 (E_RNA) where: Base-Base interactions energy: -35.701 where: short stacking energy: -28.463 Base-Backbone interact. energy: 0.425 local terms energy: -65.356841 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -4.046 tors. eta vs tors. theta energy: -1.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.408 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -85.097498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.097498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.097498 (E_RNA) where: Base-Base interactions energy: -27.404 where: short stacking energy: -24.804 Base-Backbone interact. energy: -0.304 local terms energy: -57.389720 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: 2.110 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: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -316.899209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.899209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.899209 (E_RNA) where: Base-Base interactions energy: -218.045 where: short stacking energy: -88.379 Base-Backbone interact. energy: -0.293 local terms energy: -98.561278 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -25.117 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: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -312.676152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.676152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.676152 (E_RNA) where: Base-Base interactions energy: -215.879 where: short stacking energy: -84.714 Base-Backbone interact. energy: -0.431 local terms energy: -96.366122 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -24.412 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: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -284.969363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.969363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.969363 (E_RNA) where: Base-Base interactions energy: -184.471 where: short stacking energy: -85.420 Base-Backbone interact. energy: -0.534 local terms energy: -100.607010 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -23.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -254.442874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.442874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.442874 (E_RNA) where: Base-Base interactions energy: -165.170 where: short stacking energy: -81.477 Base-Backbone interact. energy: -0.045 local terms energy: -91.284023 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -19.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -251.232852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.232852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.232852 (E_RNA) where: Base-Base interactions energy: -157.511 where: short stacking energy: -71.429 Base-Backbone interact. energy: -0.545 local terms energy: -93.549415 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -19.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -237.447487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.447487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.447487 (E_RNA) where: Base-Base interactions energy: -152.905 where: short stacking energy: -63.555 Base-Backbone interact. energy: -0.125 local terms energy: -84.417766 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -13.604 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: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -231.872806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.872806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.872806 (E_RNA) where: Base-Base interactions energy: -164.910 where: short stacking energy: -72.342 Base-Backbone interact. energy: 0.646 local terms energy: -67.608768 where: bonds (distance) C4'-P energy: -12.311 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -13.699 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: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -235.264039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.264039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.264039 (E_RNA) where: Base-Base interactions energy: -161.700 where: short stacking energy: -74.764 Base-Backbone interact. energy: -0.006 local terms energy: -73.874651 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -10.308 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -19.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -85.350291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.350291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.350291 (E_RNA) where: Base-Base interactions energy: -30.841 where: short stacking energy: -17.903 Base-Backbone interact. energy: -0.178 local terms energy: -54.330884 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: -0.914 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: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -85.752446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.752446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.752446 (E_RNA) where: Base-Base interactions energy: -29.837 where: short stacking energy: -17.435 Base-Backbone interact. energy: -1.527 local terms energy: -54.813774 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: 5.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -324.425750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.425750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.425750 (E_RNA) where: Base-Base interactions energy: -215.867 where: short stacking energy: -87.756 Base-Backbone interact. energy: -0.336 local terms energy: -108.223173 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -27.338 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: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -321.995805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.995805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.995805 (E_RNA) where: Base-Base interactions energy: -225.334 where: short stacking energy: -93.060 Base-Backbone interact. energy: -0.331 local terms energy: -96.331353 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -23.045 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: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -276.329975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.329975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.329975 (E_RNA) where: Base-Base interactions energy: -184.380 where: short stacking energy: -77.941 Base-Backbone interact. energy: -0.003 local terms energy: -94.186161 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -16.814 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: 2.240 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -258.173704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.173704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.173704 (E_RNA) where: Base-Base interactions energy: -167.112 where: short stacking energy: -76.549 Base-Backbone interact. energy: -1.078 local terms energy: -89.983891 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -21.155 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: 428 Temperature: 1.100000 Total energy: -259.864625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.864625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.864625 (E_RNA) where: Base-Base interactions energy: -171.422 where: short stacking energy: -57.784 Base-Backbone interact. energy: 0.172 local terms energy: -88.614981 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -14.406 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: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -254.539398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.539398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.539398 (E_RNA) where: Base-Base interactions energy: -174.935 where: short stacking energy: -78.785 Base-Backbone interact. energy: -0.276 local terms energy: -80.318583 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -18.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -226.984652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.984652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.984652 (E_RNA) where: Base-Base interactions energy: -156.165 where: short stacking energy: -75.118 Base-Backbone interact. energy: -0.277 local terms energy: -70.742255 where: bonds (distance) C4'-P energy: -10.315 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -14.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -217.652264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.652264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.652264 (E_RNA) where: Base-Base interactions energy: -144.874 where: short stacking energy: -54.669 Base-Backbone interact. energy: 0.848 local terms energy: -73.626064 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -13.135 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: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -83.925884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.925884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.925884 (E_RNA) where: Base-Base interactions energy: -45.573 where: short stacking energy: -27.151 Base-Backbone interact. energy: 2.134 local terms energy: -40.961840 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -10.384 flat angles P-C4'-P energy: -3.562 tors. eta vs tors. theta energy: 2.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -102.090528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.090528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.090528 (E_RNA) where: Base-Base interactions energy: -50.963 where: short stacking energy: -17.913 Base-Backbone interact. energy: 0.041 local terms energy: -51.168635 where: bonds (distance) C4'-P energy: -12.221 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -0.434 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: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -317.640451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.640451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.640451 (E_RNA) where: Base-Base interactions energy: -217.311 where: short stacking energy: -87.634 Base-Backbone interact. energy: 0.557 local terms energy: -100.885722 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -27.116 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: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -312.961708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.961708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.961708 (E_RNA) where: Base-Base interactions energy: -215.986 where: short stacking energy: -87.636 Base-Backbone interact. energy: -1.162 local terms energy: -95.814191 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -22.329 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: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -289.010023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.010023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.010023 (E_RNA) where: Base-Base interactions energy: -194.535 where: short stacking energy: -83.842 Base-Backbone interact. energy: -0.219 local terms energy: -94.255894 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -23.993 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: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -263.663499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.663499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.663499 (E_RNA) where: Base-Base interactions energy: -181.432 where: short stacking energy: -79.055 Base-Backbone interact. energy: -0.114 local terms energy: -82.398400 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -18.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -257.854502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.854502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.854502 (E_RNA) where: Base-Base interactions energy: -179.018 where: short stacking energy: -66.237 Base-Backbone interact. energy: -0.560 local terms energy: -78.277123 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -15.567 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: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -235.688073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.688073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.688073 (E_RNA) where: Base-Base interactions energy: -151.041 where: short stacking energy: -66.357 Base-Backbone interact. energy: -0.622 local terms energy: -84.025819 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: -16.257 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: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -220.239199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.239199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.239199 (E_RNA) where: Base-Base interactions energy: -147.942 where: short stacking energy: -61.035 Base-Backbone interact. energy: -0.074 local terms energy: -73.413111 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -12.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -238.933766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.933766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.933766 (E_RNA) where: Base-Base interactions energy: -161.641 where: short stacking energy: -72.036 Base-Backbone interact. energy: 0.021 local terms energy: -79.933499 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -10.751 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: 2.620 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -109.277790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.277790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.277790 (E_RNA) where: Base-Base interactions energy: -47.999 where: short stacking energy: -34.871 Base-Backbone interact. energy: -0.815 local terms energy: -60.464683 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -12.152 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -2.576 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: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -90.531502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.531502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.531502 (E_RNA) where: Base-Base interactions energy: -34.866 where: short stacking energy: -32.137 Base-Backbone interact. energy: 0.499 local terms energy: -56.304824 where: bonds (distance) C4'-P energy: -11.599 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -8.904 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: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -320.575255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.575255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.575255 (E_RNA) where: Base-Base interactions energy: -224.065 where: short stacking energy: -96.625 Base-Backbone interact. energy: -0.496 local terms energy: -97.042623 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -25.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -310.681489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.681489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.681489 (E_RNA) where: Base-Base interactions energy: -214.874 where: short stacking energy: -85.437 Base-Backbone interact. energy: -0.384 local terms energy: -95.552656 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -23.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -272.006665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.006665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.006665 (E_RNA) where: Base-Base interactions energy: -183.462 where: short stacking energy: -72.894 Base-Backbone interact. energy: -0.670 local terms energy: -87.874897 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -18.627 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: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -269.293316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.293316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.293316 (E_RNA) where: Base-Base interactions energy: -179.957 where: short stacking energy: -74.022 Base-Backbone interact. energy: -0.305 local terms energy: -89.031346 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -20.395 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: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -254.931807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.931807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.931807 (E_RNA) where: Base-Base interactions energy: -175.724 where: short stacking energy: -75.739 Base-Backbone interact. energy: -0.583 local terms energy: -78.624378 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -13.447 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: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -245.527991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.527991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.527991 (E_RNA) where: Base-Base interactions energy: -161.286 where: short stacking energy: -71.610 Base-Backbone interact. energy: -0.144 local terms energy: -85.875944 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -16.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.778 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -220.015621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.015621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.015621 (E_RNA) where: Base-Base interactions energy: -139.263 where: short stacking energy: -60.327 Base-Backbone interact. energy: -0.405 local terms energy: -80.347406 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -12.980 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: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -219.906034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.906034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.906034 (E_RNA) where: Base-Base interactions energy: -144.041 where: short stacking energy: -61.100 Base-Backbone interact. energy: -0.196 local terms energy: -79.829097 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -11.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.160 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -97.671330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.671330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.671330 (E_RNA) where: Base-Base interactions energy: -38.040 where: short stacking energy: -30.169 Base-Backbone interact. energy: -0.012 local terms energy: -59.620140 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -2.049 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: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -91.552168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.552168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.552168 (E_RNA) where: Base-Base interactions energy: -35.689 where: short stacking energy: -32.653 Base-Backbone interact. energy: -0.264 local terms energy: -55.854464 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -11.715 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -1.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -332.008031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.008031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.008031 (E_RNA) where: Base-Base interactions energy: -238.346 where: short stacking energy: -91.083 Base-Backbone interact. energy: -0.318 local terms energy: -94.214877 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -24.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -295.277550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.277550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.277550 (E_RNA) where: Base-Base interactions energy: -208.467 where: short stacking energy: -80.723 Base-Backbone interact. energy: -0.425 local terms energy: -86.386084 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -22.133 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: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -272.125726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.125726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.125726 (E_RNA) where: Base-Base interactions energy: -175.971 where: short stacking energy: -81.488 Base-Backbone interact. energy: -0.183 local terms energy: -96.101794 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -22.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -260.044747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.044747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.044747 (E_RNA) where: Base-Base interactions energy: -170.131 where: short stacking energy: -77.275 Base-Backbone interact. energy: -0.094 local terms energy: -89.819801 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -24.124 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: 5, replica: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -249.919206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.919206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.919206 (E_RNA) where: Base-Base interactions energy: -162.930 where: short stacking energy: -77.948 Base-Backbone interact. energy: -0.186 local terms energy: -86.803414 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -17.867 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: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -237.342254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.342254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.342254 (E_RNA) where: Base-Base interactions energy: -153.837 where: short stacking energy: -67.504 Base-Backbone interact. energy: -0.322 local terms energy: -83.183278 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -13.684 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: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -238.866455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.866455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.866455 (E_RNA) where: Base-Base interactions energy: -163.995 where: short stacking energy: -65.784 Base-Backbone interact. energy: -0.685 local terms energy: -74.499115 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -14.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -229.027458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.027458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.027458 (E_RNA) where: Base-Base interactions energy: -159.398 where: short stacking energy: -70.542 Base-Backbone interact. energy: 1.868 local terms energy: -71.497560 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -12.348 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -13.331 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: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -104.248511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.248511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.248511 (E_RNA) where: Base-Base interactions energy: -50.606 where: short stacking energy: -29.590 Base-Backbone interact. energy: -0.564 local terms energy: -53.078869 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: 0.528 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: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -93.857361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.857361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.857361 (E_RNA) where: Base-Base interactions energy: -33.185 where: short stacking energy: -27.401 Base-Backbone interact. energy: -0.522 local terms energy: -60.150447 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -7.932 flat angles P-C4'-P energy: -13.370 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: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -329.932891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.932891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.932891 (E_RNA) where: Base-Base interactions energy: -228.046 where: short stacking energy: -99.443 Base-Backbone interact. energy: -0.700 local terms energy: -103.581087 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -29.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.394 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -304.886695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.886695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.886695 (E_RNA) where: Base-Base interactions energy: -206.619 where: short stacking energy: -84.971 Base-Backbone interact. energy: 1.066 local terms energy: -99.333708 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -23.160 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: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -265.630969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.630969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.630969 (E_RNA) where: Base-Base interactions energy: -165.229 where: short stacking energy: -76.505 Base-Backbone interact. energy: -0.150 local terms energy: -100.251229 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -17.627 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: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -273.509601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.509601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.509601 (E_RNA) where: Base-Base interactions energy: -176.135 where: short stacking energy: -80.906 Base-Backbone interact. energy: -0.003 local terms energy: -97.426108 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -25.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -220.546740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.546740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.546740 (E_RNA) where: Base-Base interactions energy: -143.270 where: short stacking energy: -51.619 Base-Backbone interact. energy: -0.233 local terms energy: -77.044628 where: bonds (distance) C4'-P energy: -7.069 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -10.851 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: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -244.132139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.132139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.132139 (E_RNA) where: Base-Base interactions energy: -165.143 where: short stacking energy: -69.273 Base-Backbone interact. energy: -0.047 local terms energy: -78.942390 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -14.463 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: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -232.730367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.730367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.730367 (E_RNA) where: Base-Base interactions energy: -158.927 where: short stacking energy: -63.051 Base-Backbone interact. energy: -0.210 local terms energy: -73.593934 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -13.199 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: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -230.650073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.650073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.650073 (E_RNA) where: Base-Base interactions energy: -157.150 where: short stacking energy: -59.815 Base-Backbone interact. energy: -0.534 local terms energy: -73.027951 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -10.895 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -12.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -94.897685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.897685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.897685 (E_RNA) where: Base-Base interactions energy: -31.827 where: short stacking energy: -29.240 Base-Backbone interact. energy: -0.548 local terms energy: -62.522954 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -2.212 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: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -99.877824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.877824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.877824 (E_RNA) where: Base-Base interactions energy: -43.708 where: short stacking energy: -31.432 Base-Backbone interact. energy: -0.510 local terms energy: -55.701023 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -12.519 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: 1.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -333.904989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.904989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.904989 (E_RNA) where: Base-Base interactions energy: -232.005 where: short stacking energy: -99.043 Base-Backbone interact. energy: 0.611 local terms energy: -103.700817 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -29.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -312.744664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.744664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.744664 (E_RNA) where: Base-Base interactions energy: -217.319 where: short stacking energy: -87.326 Base-Backbone interact. energy: -0.446 local terms energy: -94.980468 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -22.984 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: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -273.347262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.347262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.347262 (E_RNA) where: Base-Base interactions energy: -170.872 where: short stacking energy: -84.972 Base-Backbone interact. energy: -0.201 local terms energy: -102.273854 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -26.609 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: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -261.691451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.691451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.691451 (E_RNA) where: Base-Base interactions energy: -170.868 where: short stacking energy: -78.729 Base-Backbone interact. energy: -0.643 local terms energy: -90.179771 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -19.586 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: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -234.709993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.709993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.709993 (E_RNA) where: Base-Base interactions energy: -160.103 where: short stacking energy: -71.154 Base-Backbone interact. energy: -0.378 local terms energy: -74.771290 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -11.307 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: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -245.124991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.124991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.124991 (E_RNA) where: Base-Base interactions energy: -166.375 where: short stacking energy: -81.576 Base-Backbone interact. energy: -0.272 local terms energy: -78.477521 where: bonds (distance) C4'-P energy: -11.321 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -20.398 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: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -235.718532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.718532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.718532 (E_RNA) where: Base-Base interactions energy: -158.283 where: short stacking energy: -66.542 Base-Backbone interact. energy: -0.131 local terms energy: -77.592868 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: -13.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -215.344227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.344227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.344227 (E_RNA) where: Base-Base interactions energy: -143.157 where: short stacking energy: -59.500 Base-Backbone interact. energy: -0.474 local terms energy: -71.713752 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -13.429 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: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -96.023491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.023491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.023491 (E_RNA) where: Base-Base interactions energy: -48.737 where: short stacking energy: -35.844 Base-Backbone interact. energy: -1.264 local terms energy: -46.598561 where: bonds (distance) C4'-P energy: -11.192 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -9.620 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -2.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -103.608467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.608467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.608467 (E_RNA) where: Base-Base interactions energy: -47.936 where: short stacking energy: -31.351 Base-Backbone interact. energy: -0.230 local terms energy: -56.698706 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -10.442 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -0.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -314.459490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.459490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.459490 (E_RNA) where: Base-Base interactions energy: -218.212 where: short stacking energy: -86.430 Base-Backbone interact. energy: 0.442 local terms energy: -96.689136 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -22.484 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: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -319.818790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.818790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.818790 (E_RNA) where: Base-Base interactions energy: -224.551 where: short stacking energy: -92.000 Base-Backbone interact. energy: -0.151 local terms energy: -95.935380 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -24.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -275.565122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.565122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.565122 (E_RNA) where: Base-Base interactions energy: -181.725 where: short stacking energy: -84.567 Base-Backbone interact. energy: -0.582 local terms energy: -93.267755 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -22.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -265.965437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.965437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.965437 (E_RNA) where: Base-Base interactions energy: -168.518 where: short stacking energy: -83.268 Base-Backbone interact. energy: -0.065 local terms energy: -97.382607 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -20.984 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: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -245.185785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.185785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.185785 (E_RNA) where: Base-Base interactions energy: -162.153 where: short stacking energy: -75.769 Base-Backbone interact. energy: -1.228 local terms energy: -81.804606 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -20.259 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: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -225.535213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.535213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.535213 (E_RNA) where: Base-Base interactions energy: -141.867 where: short stacking energy: -70.067 Base-Backbone interact. energy: 0.475 local terms energy: -84.142744 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -13.213 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -21.801 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: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -229.177742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.177742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.177742 (E_RNA) where: Base-Base interactions energy: -150.397 where: short stacking energy: -62.342 Base-Backbone interact. energy: -0.403 local terms energy: -78.377864 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -17.906 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: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -226.663518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.663518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.663518 (E_RNA) where: Base-Base interactions energy: -142.103 where: short stacking energy: -63.050 Base-Backbone interact. energy: -0.356 local terms energy: -84.205286 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -15.049 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: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -97.555929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.555929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.555929 (E_RNA) where: Base-Base interactions energy: -27.804 where: short stacking energy: -24.610 Base-Backbone interact. energy: -1.211 local terms energy: -68.541022 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -12.778 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -2.887 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: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -94.754945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.754945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.754945 (E_RNA) where: Base-Base interactions energy: -47.952 where: short stacking energy: -38.829 Base-Backbone interact. energy: -0.253 local terms energy: -46.596646 where: bonds (distance) C4'-P energy: -10.964 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -9.128 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: 0.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -328.480106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.480106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.480106 (E_RNA) where: Base-Base interactions energy: -234.739 where: short stacking energy: -85.635 Base-Backbone interact. energy: -0.421 local terms energy: -93.320382 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -24.665 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: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -312.047772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.047772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.047772 (E_RNA) where: Base-Base interactions energy: -216.130 where: short stacking energy: -86.782 Base-Backbone interact. energy: 0.131 local terms energy: -96.049497 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -23.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -275.767416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.767416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.767416 (E_RNA) where: Base-Base interactions energy: -178.017 where: short stacking energy: -77.250 Base-Backbone interact. energy: -0.157 local terms energy: -97.672120 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -273.197918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.197918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.197918 (E_RNA) where: Base-Base interactions energy: -177.114 where: short stacking energy: -68.331 Base-Backbone interact. energy: -0.147 local terms energy: -96.014080 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -17.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -261.052880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.052880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.052880 (E_RNA) where: Base-Base interactions energy: -169.161 where: short stacking energy: -79.720 Base-Backbone interact. energy: -0.067 local terms energy: -91.824978 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -20.117 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: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -247.180804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.180804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.180804 (E_RNA) where: Base-Base interactions energy: -160.247 where: short stacking energy: -73.498 Base-Backbone interact. energy: -0.020 local terms energy: -86.914150 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -20.907 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: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -232.820422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.820422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.820422 (E_RNA) where: Base-Base interactions energy: -162.649 where: short stacking energy: -69.159 Base-Backbone interact. energy: -0.388 local terms energy: -70.876182 where: bonds (distance) C4'-P energy: -11.711 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -15.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -229.340164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.340164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.340164 (E_RNA) where: Base-Base interactions energy: -152.695 where: short stacking energy: -73.246 Base-Backbone interact. energy: -0.089 local terms energy: -76.556274 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -6.818 tors. eta vs tors. theta energy: -19.752 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: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -160.278500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.278500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.278500 (E_RNA) where: Base-Base interactions energy: -95.075 where: short stacking energy: -43.215 Base-Backbone interact. energy: -1.030 local terms energy: -68.923198 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -5.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.750 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -92.959836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.959836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.959836 (E_RNA) where: Base-Base interactions energy: -40.877 where: short stacking energy: -21.330 Base-Backbone interact. energy: 0.268 local terms energy: -52.793217 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: 7.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -333.088018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.088018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.088018 (E_RNA) where: Base-Base interactions energy: -224.284 where: short stacking energy: -92.949 Base-Backbone interact. energy: -0.782 local terms energy: -108.021939 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -26.985 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: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -310.007225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.007225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.007225 (E_RNA) where: Base-Base interactions energy: -215.229 where: short stacking energy: -82.194 Base-Backbone interact. energy: 0.147 local terms energy: -94.925791 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -25.606 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: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -270.051384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.051384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.051384 (E_RNA) where: Base-Base interactions energy: -186.464 where: short stacking energy: -82.404 Base-Backbone interact. energy: -0.767 local terms energy: -82.820083 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -20.063 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: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -283.178744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.178744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.178744 (E_RNA) where: Base-Base interactions energy: -192.459 where: short stacking energy: -83.484 Base-Backbone interact. energy: -0.632 local terms energy: -90.274731 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -19.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -248.808932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.808932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.808932 (E_RNA) where: Base-Base interactions energy: -156.127 where: short stacking energy: -68.499 Base-Backbone interact. energy: -0.040 local terms energy: -92.641573 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -20.092 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: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -255.942493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.942493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.942493 (E_RNA) where: Base-Base interactions energy: -171.369 where: short stacking energy: -86.285 Base-Backbone interact. energy: -0.001 local terms energy: -87.194508 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -23.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.622 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -229.071539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.071539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.071539 (E_RNA) where: Base-Base interactions energy: -150.289 where: short stacking energy: -64.306 Base-Backbone interact. energy: -0.107 local terms energy: -78.675670 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -14.386 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: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -248.007999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.007999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.007999 (E_RNA) where: Base-Base interactions energy: -155.869 where: short stacking energy: -76.745 Base-Backbone interact. energy: -0.551 local terms energy: -92.541309 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -25.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -121.002588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.002588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.002588 (E_RNA) where: Base-Base interactions energy: -53.701 where: short stacking energy: -26.728 Base-Backbone interact. energy: -0.216 local terms energy: -68.714975 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -3.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -92.521389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.521389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.521389 (E_RNA) where: Base-Base interactions energy: -35.179 where: short stacking energy: -23.417 Base-Backbone interact. energy: -0.114 local terms energy: -57.228705 where: bonds (distance) C4'-P energy: -10.820 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -5.800 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: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -329.761658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.761658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.761658 (E_RNA) where: Base-Base interactions energy: -230.786 where: short stacking energy: -97.571 Base-Backbone interact. energy: -0.181 local terms energy: -98.794590 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -26.545 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: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -317.031244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.031244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.031244 (E_RNA) where: Base-Base interactions energy: -223.079 where: short stacking energy: -79.778 Base-Backbone interact. energy: -0.461 local terms energy: -93.491562 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -23.576 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: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -269.590236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.590236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.590236 (E_RNA) where: Base-Base interactions energy: -184.175 where: short stacking energy: -75.146 Base-Backbone interact. energy: -0.391 local terms energy: -85.389754 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -14.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -269.982178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.982178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.982178 (E_RNA) where: Base-Base interactions energy: -180.608 where: short stacking energy: -83.310 Base-Backbone interact. energy: -0.281 local terms energy: -89.299223 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -17.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -246.041976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.041976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.041976 (E_RNA) where: Base-Base interactions energy: -154.605 where: short stacking energy: -70.326 Base-Backbone interact. energy: -0.184 local terms energy: -92.998257 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -19.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -245.991535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.991535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.991535 (E_RNA) where: Base-Base interactions energy: -163.341 where: short stacking energy: -73.216 Base-Backbone interact. energy: -0.004 local terms energy: -82.646126 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -15.142 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: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -238.218001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.218001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.218001 (E_RNA) where: Base-Base interactions energy: -163.304 where: short stacking energy: -75.137 Base-Backbone interact. energy: 0.660 local terms energy: -75.573852 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -19.080 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: 8, replica: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -230.525068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.525068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.525068 (E_RNA) where: Base-Base interactions energy: -155.918 where: short stacking energy: -64.878 Base-Backbone interact. energy: -0.115 local terms energy: -74.530804 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -9.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -119.556364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.556364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.556364 (E_RNA) where: Base-Base interactions energy: -59.982 where: short stacking energy: -36.174 Base-Backbone interact. energy: 1.843 local terms energy: -61.719473 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: 0.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -101.064400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.064400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.064400 (E_RNA) where: Base-Base interactions energy: -35.363 where: short stacking energy: -33.727 Base-Backbone interact. energy: -0.249 local terms energy: -65.452544 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -6.474 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: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -314.983406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.983406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.983406 (E_RNA) where: Base-Base interactions energy: -211.121 where: short stacking energy: -84.027 Base-Backbone interact. energy: -0.481 local terms energy: -103.461816 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -20.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -318.473549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.473549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.473549 (E_RNA) where: Base-Base interactions energy: -220.484 where: short stacking energy: -92.571 Base-Backbone interact. energy: -0.319 local terms energy: -97.670526 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -25.963 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: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -274.403717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.403717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.403717 (E_RNA) where: Base-Base interactions energy: -177.646 where: short stacking energy: -80.878 Base-Backbone interact. energy: 0.133 local terms energy: -96.891081 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -19.687 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: 438 Temperature: 1.050000 Total energy: -269.925986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.925986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.925986 (E_RNA) where: Base-Base interactions energy: -187.772 where: short stacking energy: -81.108 Base-Backbone interact. energy: -1.058 local terms energy: -83.000745 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -15.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.905 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -258.499222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.499222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.499222 (E_RNA) where: Base-Base interactions energy: -174.909 where: short stacking energy: -65.344 Base-Backbone interact. energy: 0.160 local terms energy: -83.749561 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -12.342 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: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -242.888299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.888299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.888299 (E_RNA) where: Base-Base interactions energy: -156.414 where: short stacking energy: -69.154 Base-Backbone interact. energy: -0.233 local terms energy: -86.962171 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -14.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -246.997075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.997075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.997075 (E_RNA) where: Base-Base interactions energy: -172.597 where: short stacking energy: -70.730 Base-Backbone interact. energy: -0.004 local terms energy: -74.396453 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -4.840 tors. eta vs tors. theta energy: -17.931 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: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -229.483515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.483515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.483515 (E_RNA) where: Base-Base interactions energy: -156.775 where: short stacking energy: -69.650 Base-Backbone interact. energy: -0.101 local terms energy: -72.608078 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -12.531 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: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -98.079704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.079704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.079704 (E_RNA) where: Base-Base interactions energy: -43.463 where: short stacking energy: -23.069 Base-Backbone interact. energy: -1.673 local terms energy: -52.943605 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -12.881 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: 5.575 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: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -138.778263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.778263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.778263 (E_RNA) where: Base-Base interactions energy: -84.839 where: short stacking energy: -33.548 Base-Backbone interact. energy: -0.237 local terms energy: -56.938617 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -3.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.236 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -320.121275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.121275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.121275 (E_RNA) where: Base-Base interactions energy: -221.440 where: short stacking energy: -87.946 Base-Backbone interact. energy: -0.601 local terms energy: -98.311425 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -25.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -323.152652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.152652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.152652 (E_RNA) where: Base-Base interactions energy: -225.342 where: short stacking energy: -90.242 Base-Backbone interact. energy: -0.170 local terms energy: -98.352598 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -25.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -277.042311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.042311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.042311 (E_RNA) where: Base-Base interactions energy: -187.998 where: short stacking energy: -84.962 Base-Backbone interact. energy: 0.094 local terms energy: -89.138103 where: bonds (distance) C4'-P energy: -12.365 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -22.688 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: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -279.850733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.850733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.850733 (E_RNA) where: Base-Base interactions energy: -182.360 where: short stacking energy: -78.854 Base-Backbone interact. energy: -0.051 local terms energy: -97.438972 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -12.392 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: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -247.504527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.504527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.504527 (E_RNA) where: Base-Base interactions energy: -166.506 where: short stacking energy: -67.100 Base-Backbone interact. energy: -1.345 local terms energy: -79.653032 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -17.835 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: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -248.826267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.826267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.826267 (E_RNA) where: Base-Base interactions energy: -165.859 where: short stacking energy: -65.534 Base-Backbone interact. energy: -0.087 local terms energy: -82.880014 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -10.200 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -21.479 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: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -234.672206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.672206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.672206 (E_RNA) where: Base-Base interactions energy: -154.745 where: short stacking energy: -69.949 Base-Backbone interact. energy: -0.094 local terms energy: -79.832684 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -10.853 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: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -235.891347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.891347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.891347 (E_RNA) where: Base-Base interactions energy: -158.395 where: short stacking energy: -62.511 Base-Backbone interact. energy: -0.152 local terms energy: -77.657301 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -12.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -114.892963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.892963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.892963 (E_RNA) where: Base-Base interactions energy: -52.638 where: short stacking energy: -32.814 Base-Backbone interact. energy: -0.432 local terms energy: -61.823006 where: bonds (distance) C4'-P energy: -12.470 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -1.537 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: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -167.753833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.753833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.753833 (E_RNA) where: Base-Base interactions energy: -100.777 where: short stacking energy: -52.298 Base-Backbone interact. energy: -0.317 local terms energy: -66.659752 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -5.141 tors. eta vs tors. theta energy: -9.091 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: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -328.301954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.301954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.301954 (E_RNA) where: Base-Base interactions energy: -231.247 where: short stacking energy: -91.791 Base-Backbone interact. energy: -0.633 local terms energy: -96.569964 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -24.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -313.139316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.139316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.139316 (E_RNA) where: Base-Base interactions energy: -214.172 where: short stacking energy: -85.678 Base-Backbone interact. energy: -1.109 local terms energy: -97.862207 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -24.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -277.421707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.421707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.421707 (E_RNA) where: Base-Base interactions energy: -186.495 where: short stacking energy: -85.551 Base-Backbone interact. energy: -0.111 local terms energy: -90.815795 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -20.532 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: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -290.634929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.634929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.634929 (E_RNA) where: Base-Base interactions energy: -191.640 where: short stacking energy: -86.023 Base-Backbone interact. energy: 0.402 local terms energy: -99.831409 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -26.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -250.905404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.905404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.905404 (E_RNA) where: Base-Base interactions energy: -164.525 where: short stacking energy: -75.529 Base-Backbone interact. energy: -0.004 local terms energy: -87.091690 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -15.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -233.239118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.239118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.239118 (E_RNA) where: Base-Base interactions energy: -157.264 where: short stacking energy: -69.866 Base-Backbone interact. energy: -0.024 local terms energy: -75.951585 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -14.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -235.542991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.542991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.542991 (E_RNA) where: Base-Base interactions energy: -161.170 where: short stacking energy: -70.257 Base-Backbone interact. energy: 1.698 local terms energy: -76.070569 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -10.481 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: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -215.235323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.235323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.235323 (E_RNA) where: Base-Base interactions energy: -136.891 where: short stacking energy: -57.173 Base-Backbone interact. energy: -0.744 local terms energy: -77.600488 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -10.603 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: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -102.079426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.079426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.079426 (E_RNA) where: Base-Base interactions energy: -35.725 where: short stacking energy: -25.584 Base-Backbone interact. energy: -0.098 local terms energy: -66.256453 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -3.414 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: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -91.144947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.144947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.144947 (E_RNA) where: Base-Base interactions energy: -26.828 where: short stacking energy: -14.114 Base-Backbone interact. energy: 0.479 local terms energy: -64.796665 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -0.408 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: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -322.947808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.947808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.947808 (E_RNA) where: Base-Base interactions energy: -225.891 where: short stacking energy: -91.333 Base-Backbone interact. energy: -0.296 local terms energy: -99.488958 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -26.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.729 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -320.511831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.511831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.511831 (E_RNA) where: Base-Base interactions energy: -226.457 where: short stacking energy: -90.165 Base-Backbone interact. energy: -0.715 local terms energy: -93.339752 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -24.105 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: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -277.929561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.929561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.929561 (E_RNA) where: Base-Base interactions energy: -182.526 where: short stacking energy: -94.773 Base-Backbone interact. energy: -0.448 local terms energy: -94.956202 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -25.862 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: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -252.315728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.315728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.315728 (E_RNA) where: Base-Base interactions energy: -165.156 where: short stacking energy: -72.701 Base-Backbone interact. energy: -0.054 local terms energy: -87.479949 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -15.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -278.741130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.741130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.741130 (E_RNA) where: Base-Base interactions energy: -186.508 where: short stacking energy: -86.074 Base-Backbone interact. energy: 0.228 local terms energy: -92.941218 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -25.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -244.895149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.895149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.895149 (E_RNA) where: Base-Base interactions energy: -164.417 where: short stacking energy: -71.792 Base-Backbone interact. energy: -0.029 local terms energy: -81.813251 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -19.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -230.830142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.830142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.830142 (E_RNA) where: Base-Base interactions energy: -155.631 where: short stacking energy: -74.026 Base-Backbone interact. energy: -0.106 local terms energy: -77.865584 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -12.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.773 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -220.097755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.097755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.097755 (E_RNA) where: Base-Base interactions energy: -135.214 where: short stacking energy: -57.171 Base-Backbone interact. energy: -0.228 local terms energy: -88.608507 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -15.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.953 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -91.876636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.876636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.876636 (E_RNA) where: Base-Base interactions energy: -44.876 where: short stacking energy: -35.405 Base-Backbone interact. energy: -0.085 local terms energy: -48.524084 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -10.520 flat angles P-C4'-P energy: -3.736 tors. eta vs tors. theta energy: -4.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.608 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -94.015258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.015258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.015258 (E_RNA) where: Base-Base interactions energy: -33.698 where: short stacking energy: -31.521 Base-Backbone interact. energy: -0.283 local terms energy: -60.166716 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -11.327 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -2.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -324.815063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.815063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.815063 (E_RNA) where: Base-Base interactions energy: -228.595 where: short stacking energy: -89.003 Base-Backbone interact. energy: -0.717 local terms energy: -95.502927 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -25.749 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: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -317.430628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.430628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.430628 (E_RNA) where: Base-Base interactions energy: -224.924 where: short stacking energy: -94.606 Base-Backbone interact. energy: -0.359 local terms energy: -92.148040 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -22.041 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: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -266.255552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.255552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.255552 (E_RNA) where: Base-Base interactions energy: -166.700 where: short stacking energy: -83.104 Base-Backbone interact. energy: -0.004 local terms energy: -99.551318 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -22.944 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: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -254.387404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.387404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.387404 (E_RNA) where: Base-Base interactions energy: -164.344 where: short stacking energy: -72.272 Base-Backbone interact. energy: -1.546 local terms energy: -90.292564 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -16.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.795 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -250.057546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.057546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.057546 (E_RNA) where: Base-Base interactions energy: -167.658 where: short stacking energy: -72.811 Base-Backbone interact. energy: -0.331 local terms energy: -82.068433 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -15.740 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: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -244.800677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.800677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.800677 (E_RNA) where: Base-Base interactions energy: -155.345 where: short stacking energy: -68.970 Base-Backbone interact. energy: -0.102 local terms energy: -89.354063 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -16.766 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: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -230.192119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.192119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.192119 (E_RNA) where: Base-Base interactions energy: -154.144 where: short stacking energy: -63.936 Base-Backbone interact. energy: -0.010 local terms energy: -79.574478 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -18.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.536 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -234.551002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.551002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.551002 (E_RNA) where: Base-Base interactions energy: -152.850 where: short stacking energy: -66.089 Base-Backbone interact. energy: -0.152 local terms energy: -81.548482 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -16.312 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: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -97.036731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.036731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.036731 (E_RNA) where: Base-Base interactions energy: -36.864 where: short stacking energy: -18.329 Base-Backbone interact. energy: -0.196 local terms energy: -60.263357 where: bonds (distance) C4'-P energy: -10.587 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -2.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -103.509449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.509449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.509449 (E_RNA) where: Base-Base interactions energy: -51.840 where: short stacking energy: -26.372 Base-Backbone interact. energy: -0.388 local terms energy: -51.281412 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -8.414 flat angles P-C4'-P energy: -5.893 tors. eta vs tors. theta energy: 0.827 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: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -322.659068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.659068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.659068 (E_RNA) where: Base-Base interactions energy: -232.535 where: short stacking energy: -90.072 Base-Backbone interact. energy: -0.769 local terms energy: -89.880552 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -15.902 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: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -332.060555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.060555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.060555 (E_RNA) where: Base-Base interactions energy: -225.796 where: short stacking energy: -95.898 Base-Backbone interact. energy: 0.371 local terms energy: -106.635191 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -27.666 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: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -248.650872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.650872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.650872 (E_RNA) where: Base-Base interactions energy: -167.585 where: short stacking energy: -72.206 Base-Backbone interact. energy: 0.022 local terms energy: -81.087564 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -15.005 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: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -270.710954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.710954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.710954 (E_RNA) where: Base-Base interactions energy: -180.022 where: short stacking energy: -73.596 Base-Backbone interact. energy: -0.271 local terms energy: -90.417054 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -18.760 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: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -257.919295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.919295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.919295 (E_RNA) where: Base-Base interactions energy: -176.564 where: short stacking energy: -79.140 Base-Backbone interact. energy: -0.150 local terms energy: -81.205664 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -18.550 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: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -227.315364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.315364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.315364 (E_RNA) where: Base-Base interactions energy: -143.668 where: short stacking energy: -69.473 Base-Backbone interact. energy: -0.017 local terms energy: -83.630487 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -19.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -233.204383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.204383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.204383 (E_RNA) where: Base-Base interactions energy: -159.068 where: short stacking energy: -68.882 Base-Backbone interact. energy: -0.068 local terms energy: -74.068849 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -12.258 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: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -222.377144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.377144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.377144 (E_RNA) where: Base-Base interactions energy: -139.779 where: short stacking energy: -62.038 Base-Backbone interact. energy: -0.062 local terms energy: -82.536063 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -16.395 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: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -91.863966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.863966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.863966 (E_RNA) where: Base-Base interactions energy: -25.719 where: short stacking energy: -25.719 Base-Backbone interact. energy: -0.464 local terms energy: -66.807376 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -3.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -94.335791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.335791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.335791 (E_RNA) where: Base-Base interactions energy: -38.894 where: short stacking energy: -24.623 Base-Backbone interact. energy: -1.040 local terms energy: -54.402544 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -9.275 flat angles P-C4'-P energy: -7.246 tors. eta vs tors. theta energy: -1.540 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: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -319.846794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.846794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.846794 (E_RNA) where: Base-Base interactions energy: -224.129 where: short stacking energy: -93.828 Base-Backbone interact. energy: -0.174 local terms energy: -95.543953 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -26.188 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: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -332.766561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.766561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.766561 (E_RNA) where: Base-Base interactions energy: -235.347 where: short stacking energy: -96.184 Base-Backbone interact. energy: -0.879 local terms energy: -97.311741 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -26.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -272.056253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.056253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.056253 (E_RNA) where: Base-Base interactions energy: -180.623 where: short stacking energy: -67.205 Base-Backbone interact. energy: -0.466 local terms energy: -90.967146 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -16.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -256.918488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.918488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.918488 (E_RNA) where: Base-Base interactions energy: -175.596 where: short stacking energy: -80.977 Base-Backbone interact. energy: -0.105 local terms energy: -84.388754 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -20.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.172 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -255.536545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.536545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.536545 (E_RNA) where: Base-Base interactions energy: -169.812 where: short stacking energy: -80.301 Base-Backbone interact. energy: 0.039 local terms energy: -87.672225 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -18.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.908 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -252.348655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.348655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.348655 (E_RNA) where: Base-Base interactions energy: -164.529 where: short stacking energy: -76.011 Base-Backbone interact. energy: -0.952 local terms energy: -87.183219 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -14.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -239.064817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.064817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.064817 (E_RNA) where: Base-Base interactions energy: -163.086 where: short stacking energy: -72.507 Base-Backbone interact. energy: -0.153 local terms energy: -75.899524 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -11.897 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -16.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -230.080447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.080447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.080447 (E_RNA) where: Base-Base interactions energy: -148.882 where: short stacking energy: -67.284 Base-Backbone interact. energy: -0.824 local terms energy: -80.374018 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -10.720 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -19.423 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: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -99.388958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.388958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.388958 (E_RNA) where: Base-Base interactions energy: -38.932 where: short stacking energy: -25.504 Base-Backbone interact. energy: 0.212 local terms energy: -62.118236 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -0.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -92.789888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.789888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.789888 (E_RNA) where: Base-Base interactions energy: -37.023 where: short stacking energy: -31.383 Base-Backbone interact. energy: 0.686 local terms energy: -56.644271 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -8.125 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -4.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -321.534122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.534122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.534122 (E_RNA) where: Base-Base interactions energy: -221.287 where: short stacking energy: -92.379 Base-Backbone interact. energy: -0.585 local terms energy: -99.661961 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -25.119 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: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -307.045237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.045237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.045237 (E_RNA) where: Base-Base interactions energy: -206.589 where: short stacking energy: -81.365 Base-Backbone interact. energy: -0.843 local terms energy: -99.613571 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -16.450 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: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -272.925195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.925195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.925195 (E_RNA) where: Base-Base interactions energy: -177.710 where: short stacking energy: -79.362 Base-Backbone interact. energy: -0.006 local terms energy: -95.209295 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -22.721 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: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -253.162242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.162242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.162242 (E_RNA) where: Base-Base interactions energy: -169.304 where: short stacking energy: -82.657 Base-Backbone interact. energy: -0.001 local terms energy: -86.676811 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -20.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.819 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -240.506766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.506766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.506766 (E_RNA) where: Base-Base interactions energy: -165.015 where: short stacking energy: -76.471 Base-Backbone interact. energy: -0.105 local terms energy: -76.630906 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -12.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -252.684638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.684638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.684638 (E_RNA) where: Base-Base interactions energy: -167.011 where: short stacking energy: -77.700 Base-Backbone interact. energy: -0.136 local terms energy: -85.537195 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -24.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -234.213119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.213119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.213119 (E_RNA) where: Base-Base interactions energy: -155.493 where: short stacking energy: -57.450 Base-Backbone interact. energy: 1.852 local terms energy: -80.572609 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -15.347 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: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -226.306528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.306528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.306528 (E_RNA) where: Base-Base interactions energy: -149.462 where: short stacking energy: -67.040 Base-Backbone interact. energy: -0.171 local terms energy: -77.895439 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -12.209 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -13.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -108.463097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.463097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.463097 (E_RNA) where: Base-Base interactions energy: -36.744 where: short stacking energy: -31.511 Base-Backbone interact. energy: -0.027 local terms energy: -71.691668 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -1.803 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: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -105.231253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.231253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.231253 (E_RNA) where: Base-Base interactions energy: -40.510 where: short stacking energy: -40.510 Base-Backbone interact. energy: -0.177 local terms energy: -68.044971 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -3.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.501 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -327.728311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.728311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.728311 (E_RNA) where: Base-Base interactions energy: -225.647 where: short stacking energy: -94.980 Base-Backbone interact. energy: -0.260 local terms energy: -101.821342 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -26.206 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: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -320.009696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.009696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.009696 (E_RNA) where: Base-Base interactions energy: -218.808 where: short stacking energy: -88.580 Base-Backbone interact. energy: -0.966 local terms energy: -100.235612 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -25.233 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: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -276.791584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.791584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.791584 (E_RNA) where: Base-Base interactions energy: -187.142 where: short stacking energy: -76.252 Base-Backbone interact. energy: -0.451 local terms energy: -89.198537 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -21.468 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: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -272.714712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.714712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.714712 (E_RNA) where: Base-Base interactions energy: -180.420 where: short stacking energy: -85.993 Base-Backbone interact. energy: -0.021 local terms energy: -94.738425 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.465 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -253.791546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.791546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.791546 (E_RNA) where: Base-Base interactions energy: -167.981 where: short stacking energy: -81.727 Base-Backbone interact. energy: -0.527 local terms energy: -86.026749 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -17.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -241.993507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.993507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.993507 (E_RNA) where: Base-Base interactions energy: -160.073 where: short stacking energy: -68.447 Base-Backbone interact. energy: -0.309 local terms energy: -81.612057 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -14.692 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: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -237.457691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.457691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.457691 (E_RNA) where: Base-Base interactions energy: -153.365 where: short stacking energy: -71.975 Base-Backbone interact. energy: -0.527 local terms energy: -83.942365 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -239.266876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.266876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.266876 (E_RNA) where: Base-Base interactions energy: -161.150 where: short stacking energy: -71.838 Base-Backbone interact. energy: -0.103 local terms energy: -79.893878 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -14.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.880 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -90.585451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.585451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.585451 (E_RNA) where: Base-Base interactions energy: -28.086 where: short stacking energy: -27.937 Base-Backbone interact. energy: -0.242 local terms energy: -62.750840 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -11.003 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -1.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -92.676498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.676498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.676498 (E_RNA) where: Base-Base interactions energy: -32.195 where: short stacking energy: -15.275 Base-Backbone interact. energy: -0.408 local terms energy: -62.541679 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -11.767 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -1.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.468 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -331.711032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.711032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.711032 (E_RNA) where: Base-Base interactions energy: -231.156 where: short stacking energy: -95.036 Base-Backbone interact. energy: 0.043 local terms energy: -100.597963 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -28.642 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: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -310.440362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.440362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.440362 (E_RNA) where: Base-Base interactions energy: -216.355 where: short stacking energy: -89.417 Base-Backbone interact. energy: -1.071 local terms energy: -93.013837 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -21.744 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: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -270.460140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.460140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.460140 (E_RNA) where: Base-Base interactions energy: -181.143 where: short stacking energy: -78.849 Base-Backbone interact. energy: -0.374 local terms energy: -89.181172 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -18.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -268.461567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.461567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.461567 (E_RNA) where: Base-Base interactions energy: -186.635 where: short stacking energy: -95.335 Base-Backbone interact. energy: -0.284 local terms energy: -84.582485 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -11.625 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -23.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -249.458960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.458960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.458960 (E_RNA) where: Base-Base interactions energy: -165.699 where: short stacking energy: -80.745 Base-Backbone interact. energy: -0.027 local terms energy: -83.732646 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -19.863 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: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -240.309168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.309168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.309168 (E_RNA) where: Base-Base interactions energy: -161.151 where: short stacking energy: -83.044 Base-Backbone interact. energy: -0.089 local terms energy: -79.069151 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -13.227 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -23.447 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: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -228.905266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.905266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.905266 (E_RNA) where: Base-Base interactions energy: -159.125 where: short stacking energy: -72.482 Base-Backbone interact. energy: -0.412 local terms energy: -69.368483 where: bonds (distance) C4'-P energy: -5.698 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -14.236 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: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -212.562812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.562812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.562812 (E_RNA) where: Base-Base interactions energy: -142.030 where: short stacking energy: -55.051 Base-Backbone interact. energy: -0.058 local terms energy: -72.308748 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -9.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.833 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -95.950888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.950888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.950888 (E_RNA) where: Base-Base interactions energy: -36.313 where: short stacking energy: -32.204 Base-Backbone interact. energy: -0.468 local terms energy: -59.595733 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -3.598 tors. eta vs tors. theta energy: -6.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -85.844762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.844762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.844762 (E_RNA) where: Base-Base interactions energy: -35.598 where: short stacking energy: -30.519 Base-Backbone interact. energy: -0.241 local terms energy: -50.118166 where: bonds (distance) C4'-P energy: -11.151 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -6.040 tors. eta vs tors. theta energy: -0.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -335.835114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.835114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.835114 (E_RNA) where: Base-Base interactions energy: -223.718 where: short stacking energy: -93.747 Base-Backbone interact. energy: -1.204 local terms energy: -110.913430 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -27.858 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: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -323.394085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.394085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.394085 (E_RNA) where: Base-Base interactions energy: -227.828 where: short stacking energy: -90.895 Base-Backbone interact. energy: -0.350 local terms energy: -95.216360 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -25.252 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: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -259.279101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.279101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.279101 (E_RNA) where: Base-Base interactions energy: -179.786 where: short stacking energy: -83.686 Base-Backbone interact. energy: 0.473 local terms energy: -81.986995 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -20.539 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: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -270.430003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.430003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.430003 (E_RNA) where: Base-Base interactions energy: -176.218 where: short stacking energy: -84.246 Base-Backbone interact. energy: -0.316 local terms energy: -95.244236 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -22.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -245.524135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.524135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.524135 (E_RNA) where: Base-Base interactions energy: -153.087 where: short stacking energy: -64.182 Base-Backbone interact. energy: -0.452 local terms energy: -93.363761 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -21.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -248.001277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.001277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.001277 (E_RNA) where: Base-Base interactions energy: -164.164 where: short stacking energy: -72.831 Base-Backbone interact. energy: -0.795 local terms energy: -83.042765 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -19.916 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: 448 Temperature: 1.200000 Total energy: -240.947089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.947089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.947089 (E_RNA) where: Base-Base interactions energy: -154.761 where: short stacking energy: -59.051 Base-Backbone interact. energy: -1.435 local terms energy: -84.751254 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -13.377 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: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -240.730230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.730230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.730230 (E_RNA) where: Base-Base interactions energy: -165.919 where: short stacking energy: -70.195 Base-Backbone interact. energy: -0.442 local terms energy: -74.368634 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -3.200 tors. eta vs tors. theta energy: -15.074 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: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -160.796666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.796666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.796666 (E_RNA) where: Base-Base interactions energy: -97.687 where: short stacking energy: -35.130 Base-Backbone interact. energy: -0.546 local terms energy: -62.563844 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -14.096 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -2.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -97.035674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.035674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.035674 (E_RNA) where: Base-Base interactions energy: -39.740 where: short stacking energy: -17.557 Base-Backbone interact. energy: 0.434 local terms energy: -58.130212 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -6.523 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: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -326.932563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.932563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.932563 (E_RNA) where: Base-Base interactions energy: -234.003 where: short stacking energy: -97.213 Base-Backbone interact. energy: -0.043 local terms energy: -92.886079 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -28.522 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: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -309.718090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.718090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.718090 (E_RNA) where: Base-Base interactions energy: -215.579 where: short stacking energy: -77.905 Base-Backbone interact. energy: -0.263 local terms energy: -93.876838 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -24.968 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: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -279.936294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.936294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.936294 (E_RNA) where: Base-Base interactions energy: -188.861 where: short stacking energy: -80.941 Base-Backbone interact. energy: -0.013 local terms energy: -91.498057 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -23.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -259.754205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.754205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.754205 (E_RNA) where: Base-Base interactions energy: -172.024 where: short stacking energy: -80.782 Base-Backbone interact. energy: -0.071 local terms energy: -87.658756 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -19.898 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: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -258.065917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.065917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.065917 (E_RNA) where: Base-Base interactions energy: -176.186 where: short stacking energy: -72.194 Base-Backbone interact. energy: -0.198 local terms energy: -81.701788 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -15.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -247.252624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.252624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.252624 (E_RNA) where: Base-Base interactions energy: -169.350 where: short stacking energy: -77.623 Base-Backbone interact. energy: -0.206 local terms energy: -78.077395 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -19.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -238.060687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.060687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.060687 (E_RNA) where: Base-Base interactions energy: -164.250 where: short stacking energy: -67.010 Base-Backbone interact. energy: -0.516 local terms energy: -73.294985 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -10.761 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: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -240.789181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.789181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.789181 (E_RNA) where: Base-Base interactions energy: -171.509 where: short stacking energy: -72.278 Base-Backbone interact. energy: -0.100 local terms energy: -69.180545 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -10.896 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -14.401 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: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -206.760954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.760954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.760954 (E_RNA) where: Base-Base interactions energy: -131.149 where: short stacking energy: -54.850 Base-Backbone interact. energy: 0.959 local terms energy: -76.571298 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -9.168 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: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -90.782213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.782213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.782213 (E_RNA) where: Base-Base interactions energy: -38.200 where: short stacking energy: -26.997 Base-Backbone interact. energy: -0.142 local terms energy: -52.440494 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -11.400 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: 1.683 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: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -320.337312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.337312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.337312 (E_RNA) where: Base-Base interactions energy: -225.895 where: short stacking energy: -93.444 Base-Backbone interact. energy: 0.357 local terms energy: -94.800047 where: bonds (distance) C4'-P energy: -8.162 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -26.931 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: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -306.554838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.554838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.554838 (E_RNA) where: Base-Base interactions energy: -212.179 where: short stacking energy: -85.967 Base-Backbone interact. energy: -0.874 local terms energy: -93.501980 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -23.849 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: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -258.982612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.982612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.982612 (E_RNA) where: Base-Base interactions energy: -164.311 where: short stacking energy: -77.964 Base-Backbone interact. energy: -0.090 local terms energy: -94.581689 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -21.103 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: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -270.159654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.159654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.159654 (E_RNA) where: Base-Base interactions energy: -184.132 where: short stacking energy: -75.961 Base-Backbone interact. energy: -0.173 local terms energy: -85.853883 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -19.612 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: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -250.079069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.079069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.079069 (E_RNA) where: Base-Base interactions energy: -168.037 where: short stacking energy: -69.736 Base-Backbone interact. energy: -0.100 local terms energy: -81.941394 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -19.592 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: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -245.337685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.337685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.337685 (E_RNA) where: Base-Base interactions energy: -167.570 where: short stacking energy: -73.791 Base-Backbone interact. energy: -0.326 local terms energy: -77.632352 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -6.153 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: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -241.994569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.994569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.994569 (E_RNA) where: Base-Base interactions energy: -160.745 where: short stacking energy: -82.102 Base-Backbone interact. energy: -0.010 local terms energy: -81.239287 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -20.685 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: 450 Temperature: 1.250000 Total energy: -219.405767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.405767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.405767 (E_RNA) where: Base-Base interactions energy: -139.814 where: short stacking energy: -65.511 Base-Backbone interact. energy: -0.701 local terms energy: -78.891287 where: bonds (distance) C4'-P energy: -10.067 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -16.954 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: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -216.570125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.570125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.570125 (E_RNA) where: Base-Base interactions energy: -143.258 where: short stacking energy: -65.589 Base-Backbone interact. energy: 0.132 local terms energy: -73.444414 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -11.312 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: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -85.414148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.414148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.414148 (E_RNA) where: Base-Base interactions energy: -43.381 where: short stacking energy: -34.539 Base-Backbone interact. energy: -0.303 local terms energy: -41.730440 where: bonds (distance) C4'-P energy: -10.190 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -2.867 tors. eta vs tors. theta energy: 2.446 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: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -311.653769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.653769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.653769 (E_RNA) where: Base-Base interactions energy: -211.211 where: short stacking energy: -85.357 Base-Backbone interact. energy: -1.231 local terms energy: -99.211906 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -26.178 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: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -313.700273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.700273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.700273 (E_RNA) where: Base-Base interactions energy: -218.775 where: short stacking energy: -88.420 Base-Backbone interact. energy: -0.293 local terms energy: -94.632735 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -24.461 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: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -264.672746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.672746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.672746 (E_RNA) where: Base-Base interactions energy: -174.031 where: short stacking energy: -85.711 Base-Backbone interact. energy: -0.945 local terms energy: -90.256905 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -21.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -254.441937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.441937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.441937 (E_RNA) where: Base-Base interactions energy: -168.892 where: short stacking energy: -75.216 Base-Backbone interact. energy: -0.087 local terms energy: -85.462988 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -12.184 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: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -247.325797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.325797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.325797 (E_RNA) where: Base-Base interactions energy: -175.373 where: short stacking energy: -70.142 Base-Backbone interact. energy: -0.090 local terms energy: -71.863041 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -13.533 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -16.480 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: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -241.066087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.066087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.066087 (E_RNA) where: Base-Base interactions energy: -169.324 where: short stacking energy: -77.323 Base-Backbone interact. energy: -0.375 local terms energy: -73.168190 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -17.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.801 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -217.965060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.965060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.965060 (E_RNA) where: Base-Base interactions energy: -136.933 where: short stacking energy: -58.438 Base-Backbone interact. energy: -1.238 local terms energy: -82.424083 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -17.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.631 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -223.426905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.426905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.426905 (E_RNA) where: Base-Base interactions energy: -152.840 where: short stacking energy: -71.002 Base-Backbone interact. energy: -0.669 local terms energy: -70.326074 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -12.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -225.129154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.129154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.129154 (E_RNA) where: Base-Base interactions energy: -152.577 where: short stacking energy: -59.319 Base-Backbone interact. energy: -0.290 local terms energy: -72.262234 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -12.991 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -13.701 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: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -85.719522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.719522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.719522 (E_RNA) where: Base-Base interactions energy: -29.549 where: short stacking energy: -24.865 Base-Backbone interact. energy: -0.343 local terms energy: -55.827832 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -8.830 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: 0.183 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: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -324.877629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.877629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.877629 (E_RNA) where: Base-Base interactions energy: -217.918 where: short stacking energy: -90.852 Base-Backbone interact. energy: 0.340 local terms energy: -107.298936 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -25.380 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: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -310.679442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.679442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.679442 (E_RNA) where: Base-Base interactions energy: -220.431 where: short stacking energy: -90.973 Base-Backbone interact. energy: -0.222 local terms energy: -90.026607 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -21.663 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: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -276.490476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.490476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.490476 (E_RNA) where: Base-Base interactions energy: -186.912 where: short stacking energy: -95.079 Base-Backbone interact. energy: -0.001 local terms energy: -89.630322 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -25.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -249.875802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.875802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.875802 (E_RNA) where: Base-Base interactions energy: -154.072 where: short stacking energy: -71.433 Base-Backbone interact. energy: -0.045 local terms energy: -95.915208 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -22.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -249.382111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.382111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.382111 (E_RNA) where: Base-Base interactions energy: -163.501 where: short stacking energy: -75.593 Base-Backbone interact. energy: -0.112 local terms energy: -85.950604 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -15.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -245.757822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.757822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.757822 (E_RNA) where: Base-Base interactions energy: -157.958 where: short stacking energy: -61.368 Base-Backbone interact. energy: 1.413 local terms energy: -90.346322 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -13.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -240.375275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.375275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.375275 (E_RNA) where: Base-Base interactions energy: -159.024 where: short stacking energy: -69.287 Base-Backbone interact. energy: -0.257 local terms energy: -81.094705 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -14.673 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: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -236.674089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.674089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.674089 (E_RNA) where: Base-Base interactions energy: -161.141 where: short stacking energy: -62.862 Base-Backbone interact. energy: -0.083 local terms energy: -76.602043 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -15.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -208.701745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.701745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.701745 (E_RNA) where: Base-Base interactions energy: -145.239 where: short stacking energy: -66.975 Base-Backbone interact. energy: -0.616 local terms energy: -65.241466 where: bonds (distance) C4'-P energy: -11.171 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -13.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.395 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -91.029447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.029447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.029447 (E_RNA) where: Base-Base interactions energy: -29.521 where: short stacking energy: -23.959 Base-Backbone interact. energy: -0.175 local terms energy: -61.360058 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -0.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -313.810244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.810244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.810244 (E_RNA) where: Base-Base interactions energy: -219.645 where: short stacking energy: -89.994 Base-Backbone interact. energy: -0.245 local terms energy: -93.920590 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -24.995 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: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -307.097883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.097883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.097883 (E_RNA) where: Base-Base interactions energy: -208.574 where: short stacking energy: -83.222 Base-Backbone interact. energy: -0.918 local terms energy: -97.605596 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -24.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -273.757079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.757079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.757079 (E_RNA) where: Base-Base interactions energy: -171.140 where: short stacking energy: -86.716 Base-Backbone interact. energy: -0.371 local terms energy: -102.491145 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -25.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -252.656839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.656839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.656839 (E_RNA) where: Base-Base interactions energy: -163.250 where: short stacking energy: -71.282 Base-Backbone interact. energy: -0.147 local terms energy: -89.461720 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -17.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -267.216102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.216102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.216102 (E_RNA) where: Base-Base interactions energy: -169.608 where: short stacking energy: -77.447 Base-Backbone interact. energy: -0.420 local terms energy: -97.857846 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -23.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -238.120247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.120247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.120247 (E_RNA) where: Base-Base interactions energy: -155.601 where: short stacking energy: -65.848 Base-Backbone interact. energy: -0.096 local terms energy: -82.495042 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -13.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -253.713131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.713131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.713131 (E_RNA) where: Base-Base interactions energy: -177.653 where: short stacking energy: -62.906 Base-Backbone interact. energy: -0.518 local terms energy: -75.818680 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -14.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -201.764666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.764666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.764666 (E_RNA) where: Base-Base interactions energy: -137.338 where: short stacking energy: -57.284 Base-Backbone interact. energy: 1.463 local terms energy: -69.447530 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -8.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.558 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -214.106690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.106690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.106690 (E_RNA) where: Base-Base interactions energy: -145.030 where: short stacking energy: -63.512 Base-Backbone interact. energy: -1.680 local terms energy: -69.113768 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -10.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -83.306017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.306017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.306017 (E_RNA) where: Base-Base interactions energy: -34.971 where: short stacking energy: -31.497 Base-Backbone interact. energy: 0.762 local terms energy: -49.432761 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -11.959 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: 1.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -320.741842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.741842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.741842 (E_RNA) where: Base-Base interactions energy: -217.780 where: short stacking energy: -89.742 Base-Backbone interact. energy: -0.149 local terms energy: -103.307237 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -25.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -310.078385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.078385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.078385 (E_RNA) where: Base-Base interactions energy: -208.537 where: short stacking energy: -80.857 Base-Backbone interact. energy: -0.493 local terms energy: -101.048097 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -21.243 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: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -280.671862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.671862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.671862 (E_RNA) where: Base-Base interactions energy: -186.194 where: short stacking energy: -97.752 Base-Backbone interact. energy: -0.151 local terms energy: -95.154357 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -26.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -266.759356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.759356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.759356 (E_RNA) where: Base-Base interactions energy: -181.969 where: short stacking energy: -88.689 Base-Backbone interact. energy: 1.021 local terms energy: -85.901244 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -20.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -257.204047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.204047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.204047 (E_RNA) where: Base-Base interactions energy: -166.006 where: short stacking energy: -78.288 Base-Backbone interact. energy: -0.119 local terms energy: -91.401711 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -19.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -242.271110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.271110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.271110 (E_RNA) where: Base-Base interactions energy: -159.524 where: short stacking energy: -70.856 Base-Backbone interact. energy: -0.212 local terms energy: -82.535054 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -15.682 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: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -230.969473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.969473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.969473 (E_RNA) where: Base-Base interactions energy: -151.123 where: short stacking energy: -65.337 Base-Backbone interact. energy: 1.312 local terms energy: -81.157650 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -11.304 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: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -202.978078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.978078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.978078 (E_RNA) where: Base-Base interactions energy: -130.145 where: short stacking energy: -59.596 Base-Backbone interact. energy: -0.174 local terms energy: -73.098925 where: bonds (distance) C4'-P energy: -11.423 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -10.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -223.856360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.856360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.856360 (E_RNA) where: Base-Base interactions energy: -160.590 where: short stacking energy: -62.913 Base-Backbone interact. energy: 0.725 local terms energy: -64.998235 where: bonds (distance) C4'-P energy: -8.258 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -13.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -90.592772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.592772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.592772 (E_RNA) where: Base-Base interactions energy: -40.788 where: short stacking energy: -22.954 Base-Backbone interact. energy: 0.392 local terms energy: -50.196552 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -10.536 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: 1.016 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: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -322.086859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.086859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.086859 (E_RNA) where: Base-Base interactions energy: -219.387 where: short stacking energy: -95.714 Base-Backbone interact. energy: -1.101 local terms energy: -101.599546 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -25.301 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: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -317.940000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.940000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.940000 (E_RNA) where: Base-Base interactions energy: -223.592 where: short stacking energy: -89.532 Base-Backbone interact. energy: -0.474 local terms energy: -93.873988 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -25.166 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: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -275.362186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.362186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.362186 (E_RNA) where: Base-Base interactions energy: -183.411 where: short stacking energy: -77.580 Base-Backbone interact. energy: -2.158 local terms energy: -89.792978 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -14.512 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: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -250.594511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.594511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.594511 (E_RNA) where: Base-Base interactions energy: -167.549 where: short stacking energy: -75.413 Base-Backbone interact. energy: -1.797 local terms energy: -81.248564 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -16.607 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: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -260.133969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.133969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.133969 (E_RNA) where: Base-Base interactions energy: -179.158 where: short stacking energy: -73.035 Base-Backbone interact. energy: -0.028 local terms energy: -81.237950 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -17.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -248.219624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.219624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.219624 (E_RNA) where: Base-Base interactions energy: -167.155 where: short stacking energy: -69.758 Base-Backbone interact. energy: -0.078 local terms energy: -81.336460 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -16.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -229.786246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.786246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.786246 (E_RNA) where: Base-Base interactions energy: -146.329 where: short stacking energy: -64.190 Base-Backbone interact. energy: -0.059 local terms energy: -83.398136 where: bonds (distance) C4'-P energy: -11.453 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -17.810 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: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -214.055221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.055221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.055221 (E_RNA) where: Base-Base interactions energy: -139.551 where: short stacking energy: -56.162 Base-Backbone interact. energy: -0.948 local terms energy: -74.696287 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -12.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -198.107885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.107885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.107885 (E_RNA) where: Base-Base interactions energy: -135.016 where: short stacking energy: -49.615 Base-Backbone interact. energy: -0.919 local terms energy: -62.172107 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -2.909 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: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -94.591252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.591252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.591252 (E_RNA) where: Base-Base interactions energy: -38.085 where: short stacking energy: -32.113 Base-Backbone interact. energy: -1.592 local terms energy: -55.823266 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -7.284 tors. eta vs tors. theta energy: -0.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -313.239311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.239311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.239311 (E_RNA) where: Base-Base interactions energy: -214.271 where: short stacking energy: -90.656 Base-Backbone interact. energy: 0.405 local terms energy: -99.373550 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -22.563 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: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -307.780356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.780356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.780356 (E_RNA) where: Base-Base interactions energy: -212.152 where: short stacking energy: -88.105 Base-Backbone interact. energy: -0.621 local terms energy: -97.612277 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -22.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.605 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -271.391433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.391433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.391433 (E_RNA) where: Base-Base interactions energy: -188.924 where: short stacking energy: -78.260 Base-Backbone interact. energy: 0.334 local terms energy: -82.801130 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -14.993 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: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -258.427410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.427410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.427410 (E_RNA) where: Base-Base interactions energy: -171.099 where: short stacking energy: -76.054 Base-Backbone interact. energy: 0.782 local terms energy: -88.110024 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -15.250 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: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -256.773131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.773131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.773131 (E_RNA) where: Base-Base interactions energy: -170.350 where: short stacking energy: -81.116 Base-Backbone interact. energy: -0.619 local terms energy: -85.804663 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -24.118 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: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -237.777450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.777450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.777450 (E_RNA) where: Base-Base interactions energy: -166.705 where: short stacking energy: -74.620 Base-Backbone interact. energy: -0.157 local terms energy: -70.914981 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -13.144 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: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -228.241793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.241793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.241793 (E_RNA) where: Base-Base interactions energy: -151.225 where: short stacking energy: -62.239 Base-Backbone interact. energy: -0.108 local terms energy: -76.908668 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -13.238 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: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -212.269046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.269046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.269046 (E_RNA) where: Base-Base interactions energy: -132.945 where: short stacking energy: -60.553 Base-Backbone interact. energy: -0.057 local terms energy: -79.314141 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -13.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -222.252381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.252381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.252381 (E_RNA) where: Base-Base interactions energy: -151.053 where: short stacking energy: -65.132 Base-Backbone interact. energy: 2.772 local terms energy: -73.972115 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: -14.914 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: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -91.825530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.825530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.825530 (E_RNA) where: Base-Base interactions energy: -35.810 where: short stacking energy: -33.075 Base-Backbone interact. energy: -0.115 local terms energy: -55.900246 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -13.790 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -1.117 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: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -324.162879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.162879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.162879 (E_RNA) where: Base-Base interactions energy: -224.584 where: short stacking energy: -93.947 Base-Backbone interact. energy: -0.150 local terms energy: -99.454708 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -24.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -321.864727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.864727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.864727 (E_RNA) where: Base-Base interactions energy: -218.705 where: short stacking energy: -85.274 Base-Backbone interact. energy: -0.234 local terms energy: -102.924919 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -22.272 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: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -295.656708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.656708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.656708 (E_RNA) where: Base-Base interactions energy: -205.020 where: short stacking energy: -83.628 Base-Backbone interact. energy: -0.042 local terms energy: -90.594737 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -19.596 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: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -258.516402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.516402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.516402 (E_RNA) where: Base-Base interactions energy: -166.821 where: short stacking energy: -76.887 Base-Backbone interact. energy: -0.284 local terms energy: -93.002170 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -18.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -262.331018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.331018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.331018 (E_RNA) where: Base-Base interactions energy: -171.609 where: short stacking energy: -83.822 Base-Backbone interact. energy: -0.026 local terms energy: -90.695627 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -19.586 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: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -242.297297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.297297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.297297 (E_RNA) where: Base-Base interactions energy: -161.746 where: short stacking energy: -73.606 Base-Backbone interact. energy: -0.239 local terms energy: -81.924215 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -19.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.611 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -233.231687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.231687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.231687 (E_RNA) where: Base-Base interactions energy: -153.990 where: short stacking energy: -66.698 Base-Backbone interact. energy: -0.389 local terms energy: -78.853146 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -16.339 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: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -225.435084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.435084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.435084 (E_RNA) where: Base-Base interactions energy: -153.092 where: short stacking energy: -68.473 Base-Backbone interact. energy: -0.106 local terms energy: -72.594272 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -12.248 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -13.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -200.646548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.646548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.646548 (E_RNA) where: Base-Base interactions energy: -131.714 where: short stacking energy: -49.599 Base-Backbone interact. energy: -0.073 local terms energy: -69.259330 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -7.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -86.717353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.717353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.717353 (E_RNA) where: Base-Base interactions energy: -34.544 where: short stacking energy: -22.700 Base-Backbone interact. energy: -0.348 local terms energy: -52.309035 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: 6.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -318.455039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.455039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.455039 (E_RNA) where: Base-Base interactions energy: -221.612 where: short stacking energy: -90.476 Base-Backbone interact. energy: -1.339 local terms energy: -95.504304 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -17.704 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: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -320.396834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.396834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.396834 (E_RNA) where: Base-Base interactions energy: -230.943 where: short stacking energy: -95.819 Base-Backbone interact. energy: -0.130 local terms energy: -92.557291 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -25.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.233 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -259.185165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.185165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.185165 (E_RNA) where: Base-Base interactions energy: -172.773 where: short stacking energy: -78.144 Base-Backbone interact. energy: -0.128 local terms energy: -86.284241 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -17.308 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: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -297.326612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.326612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.326612 (E_RNA) where: Base-Base interactions energy: -210.853 where: short stacking energy: -79.157 Base-Backbone interact. energy: -0.100 local terms energy: -86.580331 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -20.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -252.236776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.236776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.236776 (E_RNA) where: Base-Base interactions energy: -160.728 where: short stacking energy: -74.052 Base-Backbone interact. energy: -0.067 local terms energy: -91.618563 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -20.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -224.266748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.266748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.266748 (E_RNA) where: Base-Base interactions energy: -145.525 where: short stacking energy: -59.284 Base-Backbone interact. energy: 0.395 local terms energy: -79.136307 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -12.219 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -13.535 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: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -240.603545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.603545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.603545 (E_RNA) where: Base-Base interactions energy: -162.997 where: short stacking energy: -67.609 Base-Backbone interact. energy: -1.308 local terms energy: -79.908278 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -10.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.610 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -227.035441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.035441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.035441 (E_RNA) where: Base-Base interactions energy: -152.021 where: short stacking energy: -67.125 Base-Backbone interact. energy: 0.916 local terms energy: -76.002635 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -4.301 tors. eta vs tors. theta energy: -15.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -216.900577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.900577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.900577 (E_RNA) where: Base-Base interactions energy: -138.956 where: short stacking energy: -55.199 Base-Backbone interact. energy: -0.292 local terms energy: -77.653201 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -14.210 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: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -80.000773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.000773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.000773 (E_RNA) where: Base-Base interactions energy: -31.532 where: short stacking energy: -19.237 Base-Backbone interact. energy: -0.028 local terms energy: -48.761037 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -10.539 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: 8.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -305.551490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.551490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.551490 (E_RNA) where: Base-Base interactions energy: -219.233 where: short stacking energy: -80.947 Base-Backbone interact. energy: 1.051 local terms energy: -87.368944 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -23.102 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: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -315.538555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.538555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.538555 (E_RNA) where: Base-Base interactions energy: -219.289 where: short stacking energy: -92.255 Base-Backbone interact. energy: -1.172 local terms energy: -96.129828 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -26.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -262.516901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.516901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.516901 (E_RNA) where: Base-Base interactions energy: -172.017 where: short stacking energy: -78.664 Base-Backbone interact. energy: -0.219 local terms energy: -91.200975 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -21.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -280.403589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.403589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.403589 (E_RNA) where: Base-Base interactions energy: -193.287 where: short stacking energy: -78.950 Base-Backbone interact. energy: -0.404 local terms energy: -86.711729 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -12.971 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: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -252.111331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.111331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.111331 (E_RNA) where: Base-Base interactions energy: -162.956 where: short stacking energy: -72.468 Base-Backbone interact. energy: -1.120 local terms energy: -88.265864 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -14.059 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: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -240.549303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.549303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.549303 (E_RNA) where: Base-Base interactions energy: -157.742 where: short stacking energy: -67.062 Base-Backbone interact. energy: -1.266 local terms energy: -81.540586 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -17.525 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: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -240.129758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.129758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.129758 (E_RNA) where: Base-Base interactions energy: -161.905 where: short stacking energy: -61.692 Base-Backbone interact. energy: -0.755 local terms energy: -77.782028 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -14.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -238.446397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.446397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.446397 (E_RNA) where: Base-Base interactions energy: -160.371 where: short stacking energy: -76.787 Base-Backbone interact. energy: -0.102 local terms energy: -79.713258 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -19.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.739 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -206.659278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.659278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.659278 (E_RNA) where: Base-Base interactions energy: -136.361 where: short stacking energy: -57.964 Base-Backbone interact. energy: 0.498 local terms energy: -70.796667 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -9.970 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: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -86.166161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.166161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.166161 (E_RNA) where: Base-Base interactions energy: -38.131 where: short stacking energy: -29.637 Base-Backbone interact. energy: 1.533 local terms energy: -49.604106 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: 2.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -326.219913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.219913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.219913 (E_RNA) where: Base-Base interactions energy: -228.252 where: short stacking energy: -91.634 Base-Backbone interact. energy: -0.110 local terms energy: -97.858264 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -24.540 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: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -313.467769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.467769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.467769 (E_RNA) where: Base-Base interactions energy: -220.419 where: short stacking energy: -88.164 Base-Backbone interact. energy: -0.487 local terms energy: -92.562316 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -24.170 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: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -283.341616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.341616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.341616 (E_RNA) where: Base-Base interactions energy: -189.671 where: short stacking energy: -80.452 Base-Backbone interact. energy: -0.273 local terms energy: -93.939737 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -20.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -262.111878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.111878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.111878 (E_RNA) where: Base-Base interactions energy: -168.785 where: short stacking energy: -78.561 Base-Backbone interact. energy: -0.306 local terms energy: -93.021632 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -21.598 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: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -239.896711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.896711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.896711 (E_RNA) where: Base-Base interactions energy: -156.184 where: short stacking energy: -72.882 Base-Backbone interact. energy: -0.021 local terms energy: -85.477422 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -16.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.786 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -253.178484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.178484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.178484 (E_RNA) where: Base-Base interactions energy: -170.126 where: short stacking energy: -77.732 Base-Backbone interact. energy: -0.346 local terms energy: -82.706014 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -19.076 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: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -237.007312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.007312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.007312 (E_RNA) where: Base-Base interactions energy: -155.779 where: short stacking energy: -66.597 Base-Backbone interact. energy: -0.158 local terms energy: -81.070811 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -15.300 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: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -230.128592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.128592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.128592 (E_RNA) where: Base-Base interactions energy: -153.730 where: short stacking energy: -63.382 Base-Backbone interact. energy: -0.157 local terms energy: -76.241586 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -12.906 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: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -222.397761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.397761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.397761 (E_RNA) where: Base-Base interactions energy: -142.768 where: short stacking energy: -65.121 Base-Backbone interact. energy: -0.007 local terms energy: -81.495401 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -15.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.873 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -93.351489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.351489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.351489 (E_RNA) where: Base-Base interactions energy: -29.337 where: short stacking energy: -20.302 Base-Backbone interact. energy: -0.349 local terms energy: -64.241652 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -11.982 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -1.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -331.284340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.284340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.284340 (E_RNA) where: Base-Base interactions energy: -233.879 where: short stacking energy: -92.387 Base-Backbone interact. energy: -0.169 local terms energy: -97.236416 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -22.499 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: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -312.282099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.282099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.282099 (E_RNA) where: Base-Base interactions energy: -222.734 where: short stacking energy: -84.354 Base-Backbone interact. energy: -1.000 local terms energy: -88.547893 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -19.693 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: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -298.500643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.500643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.500643 (E_RNA) where: Base-Base interactions energy: -198.303 where: short stacking energy: -75.690 Base-Backbone interact. energy: -0.965 local terms energy: -99.236776 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -19.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -255.402759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.402759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.402759 (E_RNA) where: Base-Base interactions energy: -161.514 where: short stacking energy: -76.029 Base-Backbone interact. energy: -0.518 local terms energy: -93.371339 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -16.006 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: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -247.898517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.898517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.898517 (E_RNA) where: Base-Base interactions energy: -157.653 where: short stacking energy: -77.074 Base-Backbone interact. energy: -0.097 local terms energy: -90.148166 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -14.632 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: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -244.101415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.101415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.101415 (E_RNA) where: Base-Base interactions energy: -159.542 where: short stacking energy: -73.153 Base-Backbone interact. energy: -0.219 local terms energy: -84.339824 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -17.952 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: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -213.561200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.561200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.561200 (E_RNA) where: Base-Base interactions energy: -141.064 where: short stacking energy: -62.612 Base-Backbone interact. energy: -1.029 local terms energy: -71.468240 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -10.395 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -14.559 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: 461 Temperature: 1.250000 Total energy: -225.902548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.902548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.902548 (E_RNA) where: Base-Base interactions energy: -144.860 where: short stacking energy: -58.730 Base-Backbone interact. energy: -0.210 local terms energy: -80.832582 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -12.248 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: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -211.323099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.323099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.323099 (E_RNA) where: Base-Base interactions energy: -141.897 where: short stacking energy: -61.398 Base-Backbone interact. energy: -0.109 local terms energy: -70.157873 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -11.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -96.776504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.776504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.776504 (E_RNA) where: Base-Base interactions energy: -37.948 where: short stacking energy: -29.078 Base-Backbone interact. energy: 0.999 local terms energy: -61.246875 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -12.173 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: 2.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -327.585484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.585484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.585484 (E_RNA) where: Base-Base interactions energy: -225.753 where: short stacking energy: -94.717 Base-Backbone interact. energy: -0.298 local terms energy: -101.533887 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -26.883 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: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -328.268965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.268965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.268965 (E_RNA) where: Base-Base interactions energy: -225.190 where: short stacking energy: -92.039 Base-Backbone interact. energy: -0.541 local terms energy: -102.537652 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -26.369 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: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -304.356741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.356741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.356741 (E_RNA) where: Base-Base interactions energy: -212.447 where: short stacking energy: -87.044 Base-Backbone interact. energy: -0.299 local terms energy: -91.679758 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -19.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -259.337858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.337858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.337858 (E_RNA) where: Base-Base interactions energy: -174.013 where: short stacking energy: -74.125 Base-Backbone interact. energy: -0.009 local terms energy: -87.162796 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -21.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.847 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -250.890876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.890876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.890876 (E_RNA) where: Base-Base interactions energy: -167.537 where: short stacking energy: -72.413 Base-Backbone interact. energy: -0.101 local terms energy: -83.252716 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -14.140 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: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -273.104096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.104096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.104096 (E_RNA) where: Base-Base interactions energy: -186.629 where: short stacking energy: -85.567 Base-Backbone interact. energy: -0.534 local terms energy: -85.940807 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -22.806 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: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -224.309338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.309338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.309338 (E_RNA) where: Base-Base interactions energy: -143.989 where: short stacking energy: -63.498 Base-Backbone interact. energy: -0.394 local terms energy: -80.886711 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -16.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -227.565289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.565289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.565289 (E_RNA) where: Base-Base interactions energy: -151.493 where: short stacking energy: -62.607 Base-Backbone interact. energy: -0.098 local terms energy: -75.973495 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -14.014 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: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -216.060296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.060296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.060296 (E_RNA) where: Base-Base interactions energy: -144.977 where: short stacking energy: -54.814 Base-Backbone interact. energy: -0.427 local terms energy: -76.987180 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -9.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.330 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -100.889258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.889258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.889258 (E_RNA) where: Base-Base interactions energy: -38.548 where: short stacking energy: -27.168 Base-Backbone interact. energy: 0.213 local terms energy: -62.554383 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -3.508 tors. eta vs tors. theta energy: -3.915 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: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -323.363400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.363400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.363400 (E_RNA) where: Base-Base interactions energy: -222.777 where: short stacking energy: -90.434 Base-Backbone interact. energy: -0.528 local terms energy: -100.058170 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -27.384 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: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -324.255511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.255511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.255511 (E_RNA) where: Base-Base interactions energy: -222.534 where: short stacking energy: -94.116 Base-Backbone interact. energy: -0.449 local terms energy: -101.271904 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -29.003 Dist. restrs. and SS energy: 0.000 (S_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: 463 Temperature: 1.000000 Total energy: -308.616752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.616752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.616752 (E_RNA) where: Base-Base interactions energy: -210.879 where: short stacking energy: -79.775 Base-Backbone interact. energy: -0.516 local terms energy: -97.221437 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -19.616 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: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -262.604041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.604041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.604041 (E_RNA) where: Base-Base interactions energy: -176.389 where: short stacking energy: -72.575 Base-Backbone interact. energy: -0.313 local terms energy: -85.902077 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -11.954 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: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -234.027365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.027365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.027365 (E_RNA) where: Base-Base interactions energy: -156.203 where: short stacking energy: -65.454 Base-Backbone interact. energy: -0.067 local terms energy: -77.757453 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -15.624 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: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -271.726976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.726976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.726976 (E_RNA) where: Base-Base interactions energy: -194.598 where: short stacking energy: -80.138 Base-Backbone interact. energy: -0.859 local terms energy: -76.270133 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -11.531 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -18.252 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: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -223.701947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.701947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.701947 (E_RNA) where: Base-Base interactions energy: -146.037 where: short stacking energy: -67.951 Base-Backbone interact. energy: -0.383 local terms energy: -77.281695 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -15.058 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: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -222.187532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.187532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.187532 (E_RNA) where: Base-Base interactions energy: -134.648 where: short stacking energy: -67.615 Base-Backbone interact. energy: -0.082 local terms energy: -87.457087 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -18.282 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: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -205.716533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.716533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.716533 (E_RNA) where: Base-Base interactions energy: -132.529 where: short stacking energy: -53.613 Base-Backbone interact. energy: -0.255 local terms energy: -72.932170 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -10.437 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -11.165 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: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -140.921620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.921620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.921620 (E_RNA) where: Base-Base interactions energy: -81.704 where: short stacking energy: -37.816 Base-Backbone interact. energy: -0.327 local terms energy: -58.890964 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -2.479 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: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -321.820843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.820843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.820843 (E_RNA) where: Base-Base interactions energy: -222.604 where: short stacking energy: -90.413 Base-Backbone interact. energy: -0.415 local terms energy: -98.801978 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -24.244 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: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -313.072226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.072226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.072226 (E_RNA) where: Base-Base interactions energy: -222.696 where: short stacking energy: -92.783 Base-Backbone interact. energy: -0.420 local terms energy: -89.955996 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -25.363 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: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -313.933183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.933183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.933183 (E_RNA) where: Base-Base interactions energy: -216.329 where: short stacking energy: -89.411 Base-Backbone interact. energy: -0.271 local terms energy: -97.333507 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -20.967 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: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -271.952069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.952069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.952069 (E_RNA) where: Base-Base interactions energy: -179.528 where: short stacking energy: -83.553 Base-Backbone interact. energy: -0.099 local terms energy: -94.503244 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -22.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.178 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -230.347107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.347107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.347107 (E_RNA) where: Base-Base interactions energy: -158.386 where: short stacking energy: -72.169 Base-Backbone interact. energy: -0.185 local terms energy: -72.360031 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -11.791 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -14.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -235.098656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.098656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.098656 (E_RNA) where: Base-Base interactions energy: -166.340 where: short stacking energy: -69.836 Base-Backbone interact. energy: -0.232 local terms energy: -70.133551 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -11.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -235.711186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.711186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.711186 (E_RNA) where: Base-Base interactions energy: -151.881 where: short stacking energy: -66.746 Base-Backbone interact. energy: -0.699 local terms energy: -83.131512 where: bonds (distance) C4'-P energy: -11.925 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -18.063 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: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -214.291299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.291299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.291299 (E_RNA) where: Base-Base interactions energy: -141.104 where: short stacking energy: -58.219 Base-Backbone interact. energy: -1.221 local terms energy: -73.007514 where: bonds (distance) C4'-P energy: -12.078 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -13.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -223.065849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.065849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.065849 (E_RNA) where: Base-Base interactions energy: -141.034 where: short stacking energy: -67.989 Base-Backbone interact. energy: 0.440 local terms energy: -82.472086 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -7.027 tors. eta vs tors. theta energy: -19.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -173.718786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.718786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.718786 (E_RNA) where: Base-Base interactions energy: -104.984 where: short stacking energy: -53.748 Base-Backbone interact. energy: -0.943 local terms energy: -67.792193 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -6.774 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: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -320.761917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.761917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.761917 (E_RNA) where: Base-Base interactions energy: -219.613 where: short stacking energy: -89.127 Base-Backbone interact. energy: -0.329 local terms energy: -100.820047 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -15.540 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: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -325.321284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.321284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.321284 (E_RNA) where: Base-Base interactions energy: -235.432 where: short stacking energy: -92.237 Base-Backbone interact. energy: -0.717 local terms energy: -89.172470 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -19.890 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: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -311.431469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.431469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.431469 (E_RNA) where: Base-Base interactions energy: -219.406 where: short stacking energy: -84.666 Base-Backbone interact. energy: -0.203 local terms energy: -91.822004 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -13.647 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -25.368 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: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -263.370803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.370803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.370803 (E_RNA) where: Base-Base interactions energy: -175.356 where: short stacking energy: -83.570 Base-Backbone interact. energy: -0.861 local terms energy: -88.360594 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -18.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -228.512859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.512859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.512859 (E_RNA) where: Base-Base interactions energy: -143.609 where: short stacking energy: -65.028 Base-Backbone interact. energy: -0.010 local terms energy: -86.245372 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -16.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -232.206797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.206797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.206797 (E_RNA) where: Base-Base interactions energy: -155.269 where: short stacking energy: -67.818 Base-Backbone interact. energy: 2.109 local terms energy: -79.046104 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -12.221 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -15.954 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: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -245.787734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.787734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.787734 (E_RNA) where: Base-Base interactions energy: -160.277 where: short stacking energy: -76.584 Base-Backbone interact. energy: -0.027 local terms energy: -87.149953 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -17.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -228.230247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.230247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.230247 (E_RNA) where: Base-Base interactions energy: -151.166 where: short stacking energy: -70.656 Base-Backbone interact. energy: -0.303 local terms energy: -80.188360 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -10.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.427 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -185.761656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.761656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.761656 (E_RNA) where: Base-Base interactions energy: -108.900 where: short stacking energy: -46.276 Base-Backbone interact. energy: -0.386 local terms energy: -76.475232 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -5.491 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: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -132.228006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.228006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.228006 (E_RNA) where: Base-Base interactions energy: -77.742 where: short stacking energy: -33.810 Base-Backbone interact. energy: -0.319 local terms energy: -54.167124 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -3.592 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: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -327.658856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.658856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.658856 (E_RNA) where: Base-Base interactions energy: -226.627 where: short stacking energy: -89.386 Base-Backbone interact. energy: -0.244 local terms energy: -100.788132 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -23.827 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: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -317.258273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.258273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.258273 (E_RNA) where: Base-Base interactions energy: -215.947 where: short stacking energy: -82.707 Base-Backbone interact. energy: -0.855 local terms energy: -100.456341 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -27.942 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: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -304.282692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.282692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.282692 (E_RNA) where: Base-Base interactions energy: -215.528 where: short stacking energy: -85.970 Base-Backbone interact. energy: 0.909 local terms energy: -89.779831 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -13.776 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -21.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -258.255219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.255219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.255219 (E_RNA) where: Base-Base interactions energy: -169.965 where: short stacking energy: -74.715 Base-Backbone interact. energy: -0.593 local terms energy: -87.697446 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -20.672 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: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -241.938381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.938381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.938381 (E_RNA) where: Base-Base interactions energy: -158.207 where: short stacking energy: -72.727 Base-Backbone interact. energy: -0.879 local terms energy: -82.852136 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -16.903 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: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -243.884972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.884972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.884972 (E_RNA) where: Base-Base interactions energy: -158.539 where: short stacking energy: -63.500 Base-Backbone interact. energy: -1.109 local terms energy: -85.063638 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -19.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -223.730958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.730958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.730958 (E_RNA) where: Base-Base interactions energy: -159.024 where: short stacking energy: -67.606 Base-Backbone interact. energy: -0.238 local terms energy: -64.468947 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -15.295 flat angles C4'-P-C4' energy: -11.193 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -13.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -265.971662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.971662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.971662 (E_RNA) where: Base-Base interactions energy: -182.497 where: short stacking energy: -71.764 Base-Backbone interact. energy: 0.417 local terms energy: -83.891517 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -16.004 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: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -181.381970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.381970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.381970 (E_RNA) where: Base-Base interactions energy: -111.375 where: short stacking energy: -39.389 Base-Backbone interact. energy: -0.403 local terms energy: -69.604161 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -2.732 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: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -101.448761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.448761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.448761 (E_RNA) where: Base-Base interactions energy: -32.153 where: short stacking energy: -23.538 Base-Backbone interact. energy: 1.631 local terms energy: -70.926719 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -3.774 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: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -321.371011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.371011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.371011 (E_RNA) where: Base-Base interactions energy: -223.308 where: short stacking energy: -92.326 Base-Backbone interact. energy: -1.035 local terms energy: -97.027576 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -21.964 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: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -305.988459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.988459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.988459 (E_RNA) where: Base-Base interactions energy: -219.426 where: short stacking energy: -90.493 Base-Backbone interact. energy: 0.521 local terms energy: -87.083875 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -20.684 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: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -316.001763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.001763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.001763 (E_RNA) where: Base-Base interactions energy: -227.252 where: short stacking energy: -85.822 Base-Backbone interact. energy: 0.371 local terms energy: -89.120135 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -25.813 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: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -247.625840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.625840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.625840 (E_RNA) where: Base-Base interactions energy: -161.874 where: short stacking energy: -73.933 Base-Backbone interact. energy: -0.159 local terms energy: -85.593212 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -17.799 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: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -268.833797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.833797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.833797 (E_RNA) where: Base-Base interactions energy: -177.923 where: short stacking energy: -80.951 Base-Backbone interact. energy: -0.332 local terms energy: -90.578187 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -24.060 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: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -237.803792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.803792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.803792 (E_RNA) where: Base-Base interactions energy: -154.667 where: short stacking energy: -66.521 Base-Backbone interact. energy: -0.573 local terms energy: -82.862539 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -13.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -235.304201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.304201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.304201 (E_RNA) where: Base-Base interactions energy: -164.412 where: short stacking energy: -62.608 Base-Backbone interact. energy: -0.437 local terms energy: -70.848033 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -11.979 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -13.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -247.890046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.890046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.890046 (E_RNA) where: Base-Base interactions energy: -161.175 where: short stacking energy: -70.426 Base-Backbone interact. energy: -0.111 local terms energy: -87.073566 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -15.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -174.843658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.843658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.843658 (E_RNA) where: Base-Base interactions energy: -115.421 where: short stacking energy: -44.072 Base-Backbone interact. energy: -0.256 local terms energy: -59.167014 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -12.392 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -6.048 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: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -103.406732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.406732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.406732 (E_RNA) where: Base-Base interactions energy: -50.343 where: short stacking energy: -43.197 Base-Backbone interact. energy: -0.226 local terms energy: -52.838315 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -9.064 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: -2.627 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: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -340.694270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.694270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.694270 (E_RNA) where: Base-Base interactions energy: -243.305 where: short stacking energy: -95.152 Base-Backbone interact. energy: 0.573 local terms energy: -98.007348 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -315.030429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.030429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.030429 (E_RNA) where: Base-Base interactions energy: -218.397 where: short stacking energy: -89.057 Base-Backbone interact. energy: -0.240 local terms energy: -97.054455 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -29.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -327.773120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.773120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.773120 (E_RNA) where: Base-Base interactions energy: -225.572 where: short stacking energy: -94.435 Base-Backbone interact. energy: 2.061 local terms energy: -104.261578 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -27.735 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: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -266.725220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.725220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.725220 (E_RNA) where: Base-Base interactions energy: -180.541 where: short stacking energy: -74.196 Base-Backbone interact. energy: 0.002 local terms energy: -86.186343 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -16.720 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: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -238.540361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.540361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.540361 (E_RNA) where: Base-Base interactions energy: -156.772 where: short stacking energy: -67.084 Base-Backbone interact. energy: -0.804 local terms energy: -80.964730 where: bonds (distance) C4'-P energy: -11.852 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -17.088 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: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -242.992052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.992052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.992052 (E_RNA) where: Base-Base interactions energy: -159.255 where: short stacking energy: -75.856 Base-Backbone interact. energy: -0.043 local terms energy: -83.693966 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -15.434 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: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -229.192669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.192669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.192669 (E_RNA) where: Base-Base interactions energy: -139.943 where: short stacking energy: -55.148 Base-Backbone interact. energy: -0.181 local terms energy: -89.414807 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -12.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -236.574397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.574397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.574397 (E_RNA) where: Base-Base interactions energy: -156.731 where: short stacking energy: -66.615 Base-Backbone interact. energy: -0.474 local terms energy: -80.239991 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -12.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -190.949038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.949038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.949038 (E_RNA) where: Base-Base interactions energy: -127.280 where: short stacking energy: -50.765 Base-Backbone interact. energy: -0.123 local terms energy: -63.546131 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -10.223 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -9.138 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: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -101.494354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.494354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.494354 (E_RNA) where: Base-Base interactions energy: -46.496 where: short stacking energy: -29.986 Base-Backbone interact. energy: -0.360 local terms energy: -55.116575 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -3.099 tors. eta vs tors. theta energy: -0.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -327.039986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.039986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.039986 (E_RNA) where: Base-Base interactions energy: -238.405 where: short stacking energy: -95.997 Base-Backbone interact. energy: -0.340 local terms energy: -88.294593 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -15.249 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -24.661 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: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -334.558416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.558416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.558416 (E_RNA) where: Base-Base interactions energy: -228.299 where: short stacking energy: -90.128 Base-Backbone interact. energy: -1.336 local terms energy: -104.922946 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -27.259 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: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -305.923658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.923658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.923658 (E_RNA) where: Base-Base interactions energy: -214.186 where: short stacking energy: -92.636 Base-Backbone interact. energy: -0.914 local terms energy: -91.167519 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -24.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -273.535846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.535846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.535846 (E_RNA) where: Base-Base interactions energy: -173.088 where: short stacking energy: -85.798 Base-Backbone interact. energy: -0.183 local terms energy: -101.647475 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -26.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -253.268905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.268905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.268905 (E_RNA) where: Base-Base interactions energy: -169.355 where: short stacking energy: -74.673 Base-Backbone interact. energy: -0.111 local terms energy: -84.090071 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -18.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -242.722111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.722111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.722111 (E_RNA) where: Base-Base interactions energy: -158.555 where: short stacking energy: -67.096 Base-Backbone interact. energy: 0.458 local terms energy: -84.625473 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -17.063 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: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -236.253383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.253383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.253383 (E_RNA) where: Base-Base interactions energy: -155.639 where: short stacking energy: -71.061 Base-Backbone interact. energy: -0.202 local terms energy: -80.412686 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -19.179 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: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -221.215852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.215852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.215852 (E_RNA) where: Base-Base interactions energy: -138.155 where: short stacking energy: -56.349 Base-Backbone interact. energy: -0.423 local terms energy: -82.638090 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -11.581 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: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -184.198797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.198797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.198797 (E_RNA) where: Base-Base interactions energy: -126.578 where: short stacking energy: -51.925 Base-Backbone interact. energy: 0.496 local terms energy: -58.116827 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -9.403 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -5.110 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: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -95.203486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.203486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.203486 (E_RNA) where: Base-Base interactions energy: -32.198 where: short stacking energy: -32.198 Base-Backbone interact. energy: -0.368 local terms energy: -63.205900 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -14.217 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -5.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -339.232328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.232328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.232328 (E_RNA) where: Base-Base interactions energy: -234.546 where: short stacking energy: -92.035 Base-Backbone interact. energy: -1.013 local terms energy: -103.881738 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -309.799411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.799411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.799411 (E_RNA) where: Base-Base interactions energy: -218.338 where: short stacking energy: -85.372 Base-Backbone interact. energy: -0.263 local terms energy: -91.198137 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -20.870 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: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -291.768749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.768749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.768749 (E_RNA) where: Base-Base interactions energy: -201.393 where: short stacking energy: -78.430 Base-Backbone interact. energy: -0.092 local terms energy: -90.284005 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -22.529 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: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -269.624180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.624180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.624180 (E_RNA) where: Base-Base interactions energy: -171.060 where: short stacking energy: -78.609 Base-Backbone interact. energy: -1.403 local terms energy: -97.161315 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -24.233 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: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -255.404931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.404931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.404931 (E_RNA) where: Base-Base interactions energy: -167.525 where: short stacking energy: -80.296 Base-Backbone interact. energy: -0.114 local terms energy: -87.766059 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -16.085 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: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -247.281742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.281742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.281742 (E_RNA) where: Base-Base interactions energy: -163.561 where: short stacking energy: -72.843 Base-Backbone interact. energy: -1.116 local terms energy: -82.604138 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -12.742 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: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -226.714386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.714386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.714386 (E_RNA) where: Base-Base interactions energy: -154.104 where: short stacking energy: -71.555 Base-Backbone interact. energy: -0.050 local terms energy: -72.559853 where: bonds (distance) C4'-P energy: -9.969 bonds (distance) P-C4' energy: -14.379 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -15.934 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: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -240.414301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.414301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.414301 (E_RNA) where: Base-Base interactions energy: -163.755 where: short stacking energy: -70.622 Base-Backbone interact. energy: -0.377 local terms energy: -76.499226 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -16.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -192.842785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.842785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.842785 (E_RNA) where: Base-Base interactions energy: -120.681 where: short stacking energy: -52.074 Base-Backbone interact. energy: -1.305 local terms energy: -70.856366 where: bonds (distance) C4'-P energy: -13.003 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -9.020 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: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -86.082431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.082431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.082431 (E_RNA) where: Base-Base interactions energy: -35.469 where: short stacking energy: -29.565 Base-Backbone interact. energy: 0.311 local terms energy: -51.964292 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -7.462 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -2.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -339.917511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.917511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.917511 (E_RNA) where: Base-Base interactions energy: -241.868 where: short stacking energy: -94.406 Base-Backbone interact. energy: -0.409 local terms energy: -97.641197 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -24.253 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: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -321.286140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.286140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.286140 (E_RNA) where: Base-Base interactions energy: -223.179 where: short stacking energy: -87.334 Base-Backbone interact. energy: -0.641 local terms energy: -97.466507 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -25.809 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: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -301.562618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.562618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.562618 (E_RNA) where: Base-Base interactions energy: -210.859 where: short stacking energy: -89.285 Base-Backbone interact. energy: -0.042 local terms energy: -90.661752 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -19.197 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: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -251.167490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.167490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.167490 (E_RNA) where: Base-Base interactions energy: -164.570 where: short stacking energy: -78.758 Base-Backbone interact. energy: -0.015 local terms energy: -86.582419 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -15.068 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: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -248.550474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.550474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.550474 (E_RNA) where: Base-Base interactions energy: -166.643 where: short stacking energy: -80.007 Base-Backbone interact. energy: -0.726 local terms energy: -81.181255 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -16.294 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: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -258.901417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.901417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.901417 (E_RNA) where: Base-Base interactions energy: -176.025 where: short stacking energy: -77.916 Base-Backbone interact. energy: -0.178 local terms energy: -82.698196 where: bonds (distance) C4'-P energy: -12.552 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -20.067 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: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -225.656208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.656208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.656208 (E_RNA) where: Base-Base interactions energy: -148.166 where: short stacking energy: -70.887 Base-Backbone interact. energy: 0.383 local terms energy: -77.872907 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -17.563 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: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -227.074668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.074668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.074668 (E_RNA) where: Base-Base interactions energy: -150.139 where: short stacking energy: -71.849 Base-Backbone interact. energy: -0.345 local terms energy: -77.546464 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -14.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -233.749890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.749890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.749890 (E_RNA) where: Base-Base interactions energy: -167.900 where: short stacking energy: -65.040 Base-Backbone interact. energy: 0.432 local terms energy: -66.410120 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -12.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -79.798561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.798561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.798561 (E_RNA) where: Base-Base interactions energy: -28.865 where: short stacking energy: -27.851 Base-Backbone interact. energy: 1.349 local terms energy: -52.282446 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: 0.392 tors. eta vs tors. theta energy: -0.982 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: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -333.100827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.100827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.100827 (E_RNA) where: Base-Base interactions energy: -232.673 where: short stacking energy: -94.579 Base-Backbone interact. energy: 0.391 local terms energy: -100.819240 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -26.055 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: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -308.316910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.316910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.316910 (E_RNA) where: Base-Base interactions energy: -211.985 where: short stacking energy: -88.076 Base-Backbone interact. energy: -0.157 local terms energy: -96.175156 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -21.027 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: 3, replica: 8 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -312.720912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.720912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.720912 (E_RNA) where: Base-Base interactions energy: -221.088 where: short stacking energy: -88.865 Base-Backbone interact. energy: 0.411 local terms energy: -92.489670 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -23.427 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: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -263.075846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.075846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.075846 (E_RNA) where: Base-Base interactions energy: -171.244 where: short stacking energy: -83.568 Base-Backbone interact. energy: -0.713 local terms energy: -91.335714 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -19.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -253.036926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.036926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.036926 (E_RNA) where: Base-Base interactions energy: -168.547 where: short stacking energy: -79.158 Base-Backbone interact. energy: -0.711 local terms energy: -84.210596 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -23.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -241.677447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.677447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.677447 (E_RNA) where: Base-Base interactions energy: -157.121 where: short stacking energy: -69.926 Base-Backbone interact. energy: -0.349 local terms energy: -84.207416 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -15.788 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: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -238.018538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.018538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.018538 (E_RNA) where: Base-Base interactions energy: -154.737 where: short stacking energy: -68.605 Base-Backbone interact. energy: -0.098 local terms energy: -84.216307 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -12.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -224.439521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.439521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.439521 (E_RNA) where: Base-Base interactions energy: -151.049 where: short stacking energy: -66.670 Base-Backbone interact. energy: 0.227 local terms energy: -73.643776 where: bonds (distance) C4'-P energy: -12.104 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -11.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -226.749345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.749345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.749345 (E_RNA) where: Base-Base interactions energy: -158.331 where: short stacking energy: -67.411 Base-Backbone interact. energy: -0.701 local terms energy: -68.349382 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -12.148 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -10.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -84.564821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.564821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.564821 (E_RNA) where: Base-Base interactions energy: -32.909 where: short stacking energy: -27.326 Base-Backbone interact. energy: 0.743 local terms energy: -52.398588 where: bonds (distance) C4'-P energy: -10.872 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -9.038 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -2.148 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: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -340.483785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.483785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.483785 (E_RNA) where: Base-Base interactions energy: -244.365 where: short stacking energy: -87.942 Base-Backbone interact. energy: -0.751 local terms energy: -97.627017 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -22.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.259 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -325.766206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.766206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.766206 (E_RNA) where: Base-Base interactions energy: -225.757 where: short stacking energy: -90.922 Base-Backbone interact. energy: -0.223 local terms energy: -100.844296 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -25.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -294.204844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.204844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.204844 (E_RNA) where: Base-Base interactions energy: -203.894 where: short stacking energy: -83.894 Base-Backbone interact. energy: -0.742 local terms energy: -89.569327 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -23.358 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: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -262.585274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.585274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.585274 (E_RNA) where: Base-Base interactions energy: -182.920 where: short stacking energy: -81.362 Base-Backbone interact. energy: -0.069 local terms energy: -79.596248 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -18.759 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: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -252.861131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.861131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.861131 (E_RNA) where: Base-Base interactions energy: -163.298 where: short stacking energy: -71.019 Base-Backbone interact. energy: -0.472 local terms energy: -89.091703 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -9.148 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: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -252.631200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.631200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.631200 (E_RNA) where: Base-Base interactions energy: -166.248 where: short stacking energy: -77.147 Base-Backbone interact. energy: -0.222 local terms energy: -86.160790 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -15.263 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: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -256.069998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.069998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.069998 (E_RNA) where: Base-Base interactions energy: -171.259 where: short stacking energy: -80.852 Base-Backbone interact. energy: -0.051 local terms energy: -85.618432 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -19.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -228.553609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.553609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.553609 (E_RNA) where: Base-Base interactions energy: -155.342 where: short stacking energy: -67.862 Base-Backbone interact. energy: 0.040 local terms energy: -76.626383 where: bonds (distance) C4'-P energy: -9.845 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -17.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.375 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -203.926785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.926785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.926785 (E_RNA) where: Base-Base interactions energy: -127.670 where: short stacking energy: -52.425 Base-Backbone interact. energy: 0.230 local terms energy: -76.486701 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -9.845 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: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -91.146242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.146242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.146242 (E_RNA) where: Base-Base interactions energy: -34.770 where: short stacking energy: -18.468 Base-Backbone interact. energy: -1.316 local terms energy: -55.060219 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -12.448 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: 1.952 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: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -329.171859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.171859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.171859 (E_RNA) where: Base-Base interactions energy: -233.492 where: short stacking energy: -89.495 Base-Backbone interact. energy: 1.021 local terms energy: -96.700731 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -23.779 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: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -310.035667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.035667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.035667 (E_RNA) where: Base-Base interactions energy: -211.541 where: short stacking energy: -91.814 Base-Backbone interact. energy: -0.466 local terms energy: -98.028925 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -13.882 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: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -305.921684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.921684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.921684 (E_RNA) where: Base-Base interactions energy: -216.182 where: short stacking energy: -89.443 Base-Backbone interact. energy: -0.322 local terms energy: -89.417689 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -21.860 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: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -267.123040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.123040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.123040 (E_RNA) where: Base-Base interactions energy: -173.145 where: short stacking energy: -86.451 Base-Backbone interact. energy: -0.074 local terms energy: -93.904078 where: bonds (distance) C4'-P energy: -11.466 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -25.394 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: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -250.585347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.585347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.585347 (E_RNA) where: Base-Base interactions energy: -156.043 where: short stacking energy: -73.235 Base-Backbone interact. energy: -0.018 local terms energy: -94.523982 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -22.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -260.241251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.241251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.241251 (E_RNA) where: Base-Base interactions energy: -174.129 where: short stacking energy: -82.808 Base-Backbone interact. energy: -0.244 local terms energy: -85.996478 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -7.459 tors. eta vs tors. theta energy: -21.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -208.696386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.696386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.696386 (E_RNA) where: Base-Base interactions energy: -130.260 where: short stacking energy: -54.018 Base-Backbone interact. energy: -0.188 local terms energy: -78.248718 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -11.824 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: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -242.838548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.838548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.838548 (E_RNA) where: Base-Base interactions energy: -163.108 where: short stacking energy: -69.138 Base-Backbone interact. energy: -0.605 local terms energy: -81.148849 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -17.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.023 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -199.051789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.051789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.051789 (E_RNA) where: Base-Base interactions energy: -129.643 where: short stacking energy: -56.303 Base-Backbone interact. energy: 0.555 local terms energy: -69.963934 where: bonds (distance) C4'-P energy: -11.584 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -8.841 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: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -92.820690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.820690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.820690 (E_RNA) where: Base-Base interactions energy: -37.688 where: short stacking energy: -23.438 Base-Backbone interact. energy: -1.407 local terms energy: -54.193299 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -3.157 tors. eta vs tors. theta energy: 0.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -323.039213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.039213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.039213 (E_RNA) where: Base-Base interactions energy: -235.381 where: short stacking energy: -89.921 Base-Backbone interact. energy: -0.492 local terms energy: -88.262587 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -23.302 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: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -322.156788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.156788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.156788 (E_RNA) where: Base-Base interactions energy: -224.013 where: short stacking energy: -84.958 Base-Backbone interact. energy: -1.115 local terms energy: -97.028931 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -24.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -310.320848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.320848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.320848 (E_RNA) where: Base-Base interactions energy: -211.084 where: short stacking energy: -88.866 Base-Backbone interact. energy: -0.310 local terms energy: -98.927017 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -25.091 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: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -267.411312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.411312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.411312 (E_RNA) where: Base-Base interactions energy: -182.528 where: short stacking energy: -81.038 Base-Backbone interact. energy: -0.014 local terms energy: -84.869402 where: bonds (distance) C4'-P energy: -12.427 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -23.866 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: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -253.963074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.963074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.963074 (E_RNA) where: Base-Base interactions energy: -171.569 where: short stacking energy: -71.003 Base-Backbone interact. energy: -0.062 local terms energy: -83.044628 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -19.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -243.314397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.314397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.314397 (E_RNA) where: Base-Base interactions energy: -158.793 where: short stacking energy: -74.864 Base-Backbone interact. energy: 0.140 local terms energy: -84.661172 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -14.907 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: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -217.212708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.212708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.212708 (E_RNA) where: Base-Base interactions energy: -143.832 where: short stacking energy: -62.613 Base-Backbone interact. energy: -0.180 local terms energy: -73.200219 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -10.933 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: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -217.960548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.960548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.960548 (E_RNA) where: Base-Base interactions energy: -149.456 where: short stacking energy: -64.876 Base-Backbone interact. energy: -0.459 local terms energy: -71.718557 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -14.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.673 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -192.042512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.042512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.042512 (E_RNA) where: Base-Base interactions energy: -137.555 where: short stacking energy: -54.898 Base-Backbone interact. energy: 1.565 local terms energy: -56.080330 where: bonds (distance) C4'-P energy: -9.567 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -9.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -97.193868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.193868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.193868 (E_RNA) where: Base-Base interactions energy: -41.228 where: short stacking energy: -21.827 Base-Backbone interact. energy: 0.107 local terms energy: -58.074151 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -9.647 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: 1.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.001 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -323.580502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.580502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.580502 (E_RNA) where: Base-Base interactions energy: -232.777 where: short stacking energy: -85.972 Base-Backbone interact. energy: -0.181 local terms energy: -91.181497 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -18.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -324.903298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.903298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.903298 (E_RNA) where: Base-Base interactions energy: -225.515 where: short stacking energy: -90.568 Base-Backbone interact. energy: -1.122 local terms energy: -98.266972 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -25.554 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: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -293.208153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.208153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.208153 (E_RNA) where: Base-Base interactions energy: -205.924 where: short stacking energy: -79.026 Base-Backbone interact. energy: -0.404 local terms energy: -86.880425 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -18.833 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: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -263.713884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.713884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.713884 (E_RNA) where: Base-Base interactions energy: -172.595 where: short stacking energy: -78.011 Base-Backbone interact. energy: -0.108 local terms energy: -91.010530 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -18.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -249.422720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.422720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.422720 (E_RNA) where: Base-Base interactions energy: -164.244 where: short stacking energy: -69.480 Base-Backbone interact. energy: -0.128 local terms energy: -85.993869 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -14.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -240.220670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.220670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.220670 (E_RNA) where: Base-Base interactions energy: -157.187 where: short stacking energy: -69.360 Base-Backbone interact. energy: -0.054 local terms energy: -83.177367 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -14.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -232.855049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.855049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.855049 (E_RNA) where: Base-Base interactions energy: -149.942 where: short stacking energy: -74.296 Base-Backbone interact. energy: -0.127 local terms energy: -82.785251 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -15.714 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: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -239.219939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.219939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.219939 (E_RNA) where: Base-Base interactions energy: -155.135 where: short stacking energy: -69.362 Base-Backbone interact. energy: -0.066 local terms energy: -84.019460 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -15.204 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: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -191.755624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.755624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.755624 (E_RNA) where: Base-Base interactions energy: -124.239 where: short stacking energy: -59.341 Base-Backbone interact. energy: -0.171 local terms energy: -71.295622 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -12.932 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -11.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.950 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -94.117765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.117765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.117765 (E_RNA) where: Base-Base interactions energy: -43.971 where: short stacking energy: -22.866 Base-Backbone interact. energy: -0.143 local terms energy: -52.678226 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -8.860 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -0.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.674 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -333.624129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.624129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.624129 (E_RNA) where: Base-Base interactions energy: -238.453 where: short stacking energy: -85.858 Base-Backbone interact. energy: 0.277 local terms energy: -95.945673 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -21.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -302.525069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.525069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.525069 (E_RNA) where: Base-Base interactions energy: -210.362 where: short stacking energy: -84.501 Base-Backbone interact. energy: -0.207 local terms energy: -91.955851 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -22.245 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: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -315.466659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.466659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.466659 (E_RNA) where: Base-Base interactions energy: -214.390 where: short stacking energy: -96.564 Base-Backbone interact. energy: 0.460 local terms energy: -103.755597 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -28.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.219 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -258.407028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.407028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.407028 (E_RNA) where: Base-Base interactions energy: -169.318 where: short stacking energy: -79.281 Base-Backbone interact. energy: -0.616 local terms energy: -88.810726 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -17.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -251.188814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.188814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.188814 (E_RNA) where: Base-Base interactions energy: -174.113 where: short stacking energy: -77.976 Base-Backbone interact. energy: -0.158 local terms energy: -77.638282 where: bonds (distance) C4'-P energy: -12.327 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -16.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -258.178968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.178968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.178968 (E_RNA) where: Base-Base interactions energy: -167.855 where: short stacking energy: -80.360 Base-Backbone interact. energy: -0.060 local terms energy: -90.449889 where: bonds (distance) C4'-P energy: -12.925 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -22.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -203.978131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.978131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.978131 (E_RNA) where: Base-Base interactions energy: -137.889 where: short stacking energy: -61.000 Base-Backbone interact. energy: -0.529 local terms energy: -65.582374 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -10.844 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -8.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -180.614707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.614707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.614707 (E_RNA) where: Base-Base interactions energy: -120.802 where: short stacking energy: -49.602 Base-Backbone interact. energy: -0.227 local terms energy: -61.935451 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -7.444 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: 2.349 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -209.833912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.833912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.833912 (E_RNA) where: Base-Base interactions energy: -132.448 where: short stacking energy: -53.049 Base-Backbone interact. energy: 0.048 local terms energy: -77.434345 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -13.842 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: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -87.167917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.167917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.167917 (E_RNA) where: Base-Base interactions energy: -29.976 where: short stacking energy: -28.105 Base-Backbone interact. energy: 0.122 local terms energy: -59.214408 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: 3.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.900 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -331.667801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.667801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.667801 (E_RNA) where: Base-Base interactions energy: -235.660 where: short stacking energy: -84.567 Base-Backbone interact. energy: -0.689 local terms energy: -96.494726 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -21.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -319.313168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.313168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.313168 (E_RNA) where: Base-Base interactions energy: -222.800 where: short stacking energy: -94.130 Base-Backbone interact. energy: -0.382 local terms energy: -96.343658 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -23.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -331.169224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.169224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.169224 (E_RNA) where: Base-Base interactions energy: -235.007 where: short stacking energy: -96.480 Base-Backbone interact. energy: -0.395 local terms energy: -95.767849 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -27.169 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: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -255.560318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.560318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.560318 (E_RNA) where: Base-Base interactions energy: -169.252 where: short stacking energy: -81.488 Base-Backbone interact. energy: -0.069 local terms energy: -89.241934 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -21.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -251.197671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.197671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.197671 (E_RNA) where: Base-Base interactions energy: -175.486 where: short stacking energy: -74.774 Base-Backbone interact. energy: -0.038 local terms energy: -75.673825 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -17.861 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: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -243.242180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.242180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.242180 (E_RNA) where: Base-Base interactions energy: -161.710 where: short stacking energy: -73.619 Base-Backbone interact. energy: -0.081 local terms energy: -81.973177 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -17.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -193.458391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.458391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.458391 (E_RNA) where: Base-Base interactions energy: -119.034 where: short stacking energy: -53.060 Base-Backbone interact. energy: -0.536 local terms energy: -74.595050 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: -11.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -230.725796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.725796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.725796 (E_RNA) where: Base-Base interactions energy: -157.833 where: short stacking energy: -61.144 Base-Backbone interact. energy: -1.614 local terms energy: -71.278641 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -11.151 flat angles P-C4'-P energy: -11.873 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: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -217.280177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.280177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.280177 (E_RNA) where: Base-Base interactions energy: -148.841 where: short stacking energy: -60.046 Base-Backbone interact. energy: -0.033 local terms energy: -69.139571 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -10.490 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -14.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -92.986318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.986318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.986318 (E_RNA) where: Base-Base interactions energy: -33.526 where: short stacking energy: -28.830 Base-Backbone interact. energy: -0.877 local terms energy: -58.754862 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -14.206 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -0.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -335.063883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.063883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.063883 (E_RNA) where: Base-Base interactions energy: -242.235 where: short stacking energy: -93.867 Base-Backbone interact. energy: -0.465 local terms energy: -93.066116 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -23.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -318.680513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.680513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.680513 (E_RNA) where: Base-Base interactions energy: -217.886 where: short stacking energy: -93.742 Base-Backbone interact. energy: -0.299 local terms energy: -100.495379 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -26.672 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: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -312.965517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.965517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.965517 (E_RNA) where: Base-Base interactions energy: -227.498 where: short stacking energy: -83.429 Base-Backbone interact. energy: -0.431 local terms energy: -85.036689 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -21.185 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: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -261.922341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.922341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.922341 (E_RNA) where: Base-Base interactions energy: -176.385 where: short stacking energy: -72.615 Base-Backbone interact. energy: -0.269 local terms energy: -85.268701 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -16.854 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: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -251.877727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.877727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.877727 (E_RNA) where: Base-Base interactions energy: -168.814 where: short stacking energy: -84.852 Base-Backbone interact. energy: -0.143 local terms energy: -82.920403 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -11.702 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: 6, replica: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -252.888148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.888148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.888148 (E_RNA) where: Base-Base interactions energy: -172.135 where: short stacking energy: -82.214 Base-Backbone interact. energy: -0.147 local terms energy: -80.605890 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -14.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -181.182831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.182831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.182831 (E_RNA) where: Base-Base interactions energy: -120.062 where: short stacking energy: -55.444 Base-Backbone interact. energy: -0.096 local terms energy: -62.997641 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -6.868 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -13.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.973 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -236.924871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.924871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.924871 (E_RNA) where: Base-Base interactions energy: -157.980 where: short stacking energy: -71.192 Base-Backbone interact. energy: -0.414 local terms energy: -78.530327 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -15.452 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: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -236.163933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.163933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.163933 (E_RNA) where: Base-Base interactions energy: -155.535 where: short stacking energy: -63.913 Base-Backbone interact. energy: 0.176 local terms energy: -80.804201 where: bonds (distance) C4'-P energy: -12.581 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -16.871 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: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -95.743949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.743949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.743949 (E_RNA) where: Base-Base interactions energy: -36.082 where: short stacking energy: -35.163 Base-Backbone interact. energy: -0.112 local terms energy: -60.994867 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -5.641 tors. eta vs tors. theta energy: -4.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -331.288546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.288546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.288546 (E_RNA) where: Base-Base interactions energy: -231.385 where: short stacking energy: -87.241 Base-Backbone interact. energy: 0.366 local terms energy: -100.971775 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -24.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -299.187616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.187616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.187616 (E_RNA) where: Base-Base interactions energy: -215.028 where: short stacking energy: -82.314 Base-Backbone interact. energy: -0.706 local terms energy: -83.453379 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -18.155 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: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -304.107989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.107989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.107989 (E_RNA) where: Base-Base interactions energy: -214.180 where: short stacking energy: -82.202 Base-Backbone interact. energy: -0.949 local terms energy: -88.978809 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -21.120 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: 4, replica: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -260.022530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.022530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.022530 (E_RNA) where: Base-Base interactions energy: -169.130 where: short stacking energy: -74.627 Base-Backbone interact. energy: 0.911 local terms energy: -93.291431 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -12.188 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: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -251.429238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.429238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.429238 (E_RNA) where: Base-Base interactions energy: -165.116 where: short stacking energy: -80.616 Base-Backbone interact. energy: -0.073 local terms energy: -86.241160 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -15.110 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: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -243.507574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.507574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.507574 (E_RNA) where: Base-Base interactions energy: -159.441 where: short stacking energy: -63.769 Base-Backbone interact. energy: -0.093 local terms energy: -83.973311 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -16.506 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: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -203.546041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.546041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.546041 (E_RNA) where: Base-Base interactions energy: -129.378 where: short stacking energy: -49.123 Base-Backbone interact. energy: -0.391 local terms energy: -73.793758 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -10.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -208.471278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.471278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.471278 (E_RNA) where: Base-Base interactions energy: -141.403 where: short stacking energy: -63.963 Base-Backbone interact. energy: -0.150 local terms energy: -67.824795 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -6.132 tors. eta vs tors. theta energy: -10.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -231.643872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.643872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.643872 (E_RNA) where: Base-Base interactions energy: -152.950 where: short stacking energy: -64.524 Base-Backbone interact. energy: 0.618 local terms energy: -79.311725 where: bonds (distance) C4'-P energy: -11.379 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -18.250 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: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -83.044063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.044063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.044063 (E_RNA) where: Base-Base interactions energy: -29.472 where: short stacking energy: -19.631 Base-Backbone interact. energy: -0.418 local terms energy: -53.533271 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: 3.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -332.806839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.806839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.806839 (E_RNA) where: Base-Base interactions energy: -235.052 where: short stacking energy: -90.088 Base-Backbone interact. energy: -1.127 local terms energy: -96.628346 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -22.247 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: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -313.862110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.862110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.862110 (E_RNA) where: Base-Base interactions energy: -222.535 where: short stacking energy: -86.350 Base-Backbone interact. energy: -0.287 local terms energy: -91.039712 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -20.293 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: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -327.256516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.256516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.256516 (E_RNA) where: Base-Base interactions energy: -229.974 where: short stacking energy: -93.909 Base-Backbone interact. energy: -0.387 local terms energy: -96.895472 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -24.170 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: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -253.085950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.085950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.085950 (E_RNA) where: Base-Base interactions energy: -157.493 where: short stacking energy: -69.432 Base-Backbone interact. energy: -1.180 local terms energy: -94.417619 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -18.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -259.072929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.072929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.072929 (E_RNA) where: Base-Base interactions energy: -169.734 where: short stacking energy: -75.213 Base-Backbone interact. energy: -0.095 local terms energy: -89.243699 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -18.959 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: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -243.225007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.225007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.225007 (E_RNA) where: Base-Base interactions energy: -159.712 where: short stacking energy: -70.720 Base-Backbone interact. energy: 0.304 local terms energy: -83.972178 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -16.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -222.376444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.376444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.376444 (E_RNA) where: Base-Base interactions energy: -150.150 where: short stacking energy: -67.210 Base-Backbone interact. energy: 0.397 local terms energy: -73.132895 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -7.456 tors. eta vs tors. theta energy: -14.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -198.720127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.720127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.720127 (E_RNA) where: Base-Base interactions energy: -138.656 where: short stacking energy: -59.291 Base-Backbone interact. energy: -0.232 local terms energy: -59.832624 where: bonds (distance) C4'-P energy: -3.348 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -8.355 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: 9, replica: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -208.617486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.617486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.617486 (E_RNA) where: Base-Base interactions energy: -136.259 where: short stacking energy: -57.915 Base-Backbone interact. energy: -0.363 local terms energy: -72.324567 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -11.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -92.505690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.505690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.505690 (E_RNA) where: Base-Base interactions energy: -35.102 where: short stacking energy: -30.605 Base-Backbone interact. energy: -0.339 local terms energy: -58.435554 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -1.864 tors. eta vs tors. theta energy: -5.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -325.195923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.195923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.195923 (E_RNA) where: Base-Base interactions energy: -223.022 where: short stacking energy: -81.209 Base-Backbone interact. energy: -0.067 local terms energy: -102.106323 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -25.188 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: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -327.493456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.493456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.493456 (E_RNA) where: Base-Base interactions energy: -233.242 where: short stacking energy: -84.994 Base-Backbone interact. energy: -0.505 local terms energy: -93.746486 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -14.202 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: 3, replica: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -312.325148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.325148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.325148 (E_RNA) where: Base-Base interactions energy: -219.928 where: short stacking energy: -82.790 Base-Backbone interact. energy: -0.169 local terms energy: -92.390435 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -12.812 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: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -252.323831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.323831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.323831 (E_RNA) where: Base-Base interactions energy: -172.605 where: short stacking energy: -85.216 Base-Backbone interact. energy: -0.146 local terms energy: -83.490373 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -18.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.918 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -258.809688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.809688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.809688 (E_RNA) where: Base-Base interactions energy: -169.307 where: short stacking energy: -77.686 Base-Backbone interact. energy: -0.003 local terms energy: -89.986804 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -20.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -237.432592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.432592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.432592 (E_RNA) where: Base-Base interactions energy: -168.559 where: short stacking energy: -77.902 Base-Backbone interact. energy: 2.224 local terms energy: -73.495504 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -13.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.398 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -230.701812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.701812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.701812 (E_RNA) where: Base-Base interactions energy: -158.373 where: short stacking energy: -69.981 Base-Backbone interact. energy: 0.023 local terms energy: -72.351981 where: bonds (distance) C4'-P energy: -6.089 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -12.686 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: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -194.860752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.860752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.860752 (E_RNA) where: Base-Base interactions energy: -118.265 where: short stacking energy: -55.457 Base-Backbone interact. energy: -0.000 local terms energy: -76.595964 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -10.838 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -13.322 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: 9, replica: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -198.799399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.799399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.799399 (E_RNA) where: Base-Base interactions energy: -130.110 where: short stacking energy: -50.883 Base-Backbone interact. energy: -0.968 local terms energy: -67.721561 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -8.518 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: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -91.479395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.479395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.479395 (E_RNA) where: Base-Base interactions energy: -40.396 where: short stacking energy: -32.874 Base-Backbone interact. energy: -0.086 local terms energy: -50.997599 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: 3.898 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: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -315.097554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.097554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.097554 (E_RNA) where: Base-Base interactions energy: -222.382 where: short stacking energy: -94.027 Base-Backbone interact. energy: -0.518 local terms energy: -92.197790 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -25.629 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: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -311.928739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.928739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.928739 (E_RNA) where: Base-Base interactions energy: -215.744 where: short stacking energy: -84.770 Base-Backbone interact. energy: -0.490 local terms energy: -95.695078 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -20.924 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: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -314.524611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.524611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.524611 (E_RNA) where: Base-Base interactions energy: -223.224 where: short stacking energy: -95.842 Base-Backbone interact. energy: 1.028 local terms energy: -92.328728 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -26.639 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: 4, replica: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -260.214035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.214035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.214035 (E_RNA) where: Base-Base interactions energy: -177.327 where: short stacking energy: -85.301 Base-Backbone interact. energy: -0.193 local terms energy: -82.807058 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -5.366 tors. eta vs tors. theta energy: -21.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -247.087048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.087048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.087048 (E_RNA) where: Base-Base interactions energy: -162.340 where: short stacking energy: -68.839 Base-Backbone interact. energy: -0.048 local terms energy: -87.369318 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -13.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.670 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -243.301642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.301642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.301642 (E_RNA) where: Base-Base interactions energy: -165.032 where: short stacking energy: -61.656 Base-Backbone interact. energy: -0.423 local terms energy: -77.871152 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -10.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -237.205912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.205912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.205912 (E_RNA) where: Base-Base interactions energy: -161.997 where: short stacking energy: -72.483 Base-Backbone interact. energy: -0.252 local terms energy: -74.956542 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -10.899 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -15.987 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: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -239.705003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.705003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.705003 (E_RNA) where: Base-Base interactions energy: -157.103 where: short stacking energy: -65.501 Base-Backbone interact. energy: -1.642 local terms energy: -80.960269 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -15.490 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: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -212.211600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.211600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.211600 (E_RNA) where: Base-Base interactions energy: -136.291 where: short stacking energy: -53.843 Base-Backbone interact. energy: -0.116 local terms energy: -75.804791 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -9.437 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: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -88.122214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.122214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.122214 (E_RNA) where: Base-Base interactions energy: -33.173 where: short stacking energy: -27.441 Base-Backbone interact. energy: -0.268 local terms energy: -54.681229 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -11.112 flat angles P-C4'-P energy: -2.172 tors. eta vs tors. theta energy: -7.269 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: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -318.533977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.533977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.533977 (E_RNA) where: Base-Base interactions energy: -222.572 where: short stacking energy: -87.558 Base-Backbone interact. energy: -0.210 local terms energy: -95.752201 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -21.375 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: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -317.639013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.639013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.639013 (E_RNA) where: Base-Base interactions energy: -222.160 where: short stacking energy: -86.645 Base-Backbone interact. energy: -0.594 local terms energy: -95.515892 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -21.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -280.438370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.438370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.438370 (E_RNA) where: Base-Base interactions energy: -188.872 where: short stacking energy: -73.488 Base-Backbone interact. energy: -0.089 local terms energy: -91.477863 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -20.557 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: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -300.659514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.659514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.659514 (E_RNA) where: Base-Base interactions energy: -207.049 where: short stacking energy: -89.061 Base-Backbone interact. energy: -0.018 local terms energy: -93.592095 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -22.331 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: 5, replica: 6 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -246.142007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.142007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.142007 (E_RNA) where: Base-Base interactions energy: -166.217 where: short stacking energy: -66.675 Base-Backbone interact. energy: -0.178 local terms energy: -79.747572 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -12.699 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: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -246.347314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.347314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.347314 (E_RNA) where: Base-Base interactions energy: -159.482 where: short stacking energy: -75.132 Base-Backbone interact. energy: -0.078 local terms energy: -87.511974 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -20.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -237.187560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.187560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.187560 (E_RNA) where: Base-Base interactions energy: -150.572 where: short stacking energy: -64.433 Base-Backbone interact. energy: 0.034 local terms energy: -86.648907 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -16.554 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: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -227.036519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.036519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.036519 (E_RNA) where: Base-Base interactions energy: -153.515 where: short stacking energy: -67.736 Base-Backbone interact. energy: -0.003 local terms energy: -73.518501 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -12.554 flat angles P-C4'-P energy: -11.712 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: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -232.739168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.739168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.739168 (E_RNA) where: Base-Base interactions energy: -150.619 where: short stacking energy: -60.422 Base-Backbone interact. energy: -0.393 local terms energy: -83.360124 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -12.572 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -16.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.633 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -101.766853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.766853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.766853 (E_RNA) where: Base-Base interactions energy: -39.118 where: short stacking energy: -34.622 Base-Backbone interact. energy: 0.087 local terms energy: -62.736412 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -10.138 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: 2.207 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: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -305.810171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.810171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.810171 (E_RNA) where: Base-Base interactions energy: -212.404 where: short stacking energy: -89.086 Base-Backbone interact. energy: 0.277 local terms energy: -93.739970 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -20.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -295.573680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.573680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.573680 (E_RNA) where: Base-Base interactions energy: -197.044 where: short stacking energy: -83.311 Base-Backbone interact. energy: -0.004 local terms energy: -98.525865 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -23.945 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: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -317.811270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.811270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.811270 (E_RNA) where: Base-Base interactions energy: -218.051 where: short stacking energy: -90.026 Base-Backbone interact. energy: -2.003 local terms energy: -97.757668 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -24.425 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: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -284.668106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.668106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.668106 (E_RNA) where: Base-Base interactions energy: -195.553 where: short stacking energy: -80.614 Base-Backbone interact. energy: 1.587 local terms energy: -90.701554 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -20.980 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: 5, replica: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -222.577581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.577581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.577581 (E_RNA) where: Base-Base interactions energy: -143.485 where: short stacking energy: -67.960 Base-Backbone interact. energy: 0.555 local terms energy: -79.647511 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -15.640 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: 485 Temperature: 1.150000 Total energy: -256.235369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.235369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.235369 (E_RNA) where: Base-Base interactions energy: -159.748 where: short stacking energy: -71.891 Base-Backbone interact. energy: -0.200 local terms energy: -96.288182 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -19.271 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: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -238.922407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.922407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.922407 (E_RNA) where: Base-Base interactions energy: -164.715 where: short stacking energy: -70.954 Base-Backbone interact. energy: -0.345 local terms energy: -73.863133 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -7.990 tors. eta vs tors. theta energy: -14.484 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: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -263.314796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.314796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.314796 (E_RNA) where: Base-Base interactions energy: -178.521 where: short stacking energy: -74.101 Base-Backbone interact. energy: -0.704 local terms energy: -86.121838 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -12.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.032 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -220.974381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.974381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.974381 (E_RNA) where: Base-Base interactions energy: -142.819 where: short stacking energy: -63.191 Base-Backbone interact. energy: -0.152 local terms energy: -78.003667 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -12.682 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -13.423 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: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -82.775647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.775647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.775647 (E_RNA) where: Base-Base interactions energy: -27.815 where: short stacking energy: -27.815 Base-Backbone interact. energy: -0.498 local terms energy: -54.462868 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -8.249 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: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -319.927890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.927890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.927890 (E_RNA) where: Base-Base interactions energy: -220.563 where: short stacking energy: -86.112 Base-Backbone interact. energy: -0.233 local terms energy: -99.132672 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -21.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -286.586632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.586632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.586632 (E_RNA) where: Base-Base interactions energy: -195.852 where: short stacking energy: -83.519 Base-Backbone interact. energy: -0.521 local terms energy: -90.214490 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -21.860 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: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -318.521107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.521107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.521107 (E_RNA) where: Base-Base interactions energy: -225.035 where: short stacking energy: -91.427 Base-Backbone interact. energy: -0.455 local terms energy: -93.031172 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -25.642 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: 4, replica: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -286.231984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.231984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.231984 (E_RNA) where: Base-Base interactions energy: -202.147 where: short stacking energy: -78.263 Base-Backbone interact. energy: -0.260 local terms energy: -83.825286 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -20.446 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: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -245.374001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.374001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.374001 (E_RNA) where: Base-Base interactions energy: -166.088 where: short stacking energy: -78.962 Base-Backbone interact. energy: -0.456 local terms energy: -79.387821 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -20.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -256.339197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.339197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.339197 (E_RNA) where: Base-Base interactions energy: -169.168 where: short stacking energy: -73.800 Base-Backbone interact. energy: -0.002 local terms energy: -87.169370 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -23.488 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: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -249.096145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.096145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.096145 (E_RNA) where: Base-Base interactions energy: -157.134 where: short stacking energy: -72.663 Base-Backbone interact. energy: -1.185 local terms energy: -90.777157 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -20.026 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: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -242.173441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.173441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.173441 (E_RNA) where: Base-Base interactions energy: -159.807 where: short stacking energy: -73.839 Base-Backbone interact. energy: -0.133 local terms energy: -82.502359 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -15.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -206.937031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.937031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.937031 (E_RNA) where: Base-Base interactions energy: -130.127 where: short stacking energy: -51.847 Base-Backbone interact. energy: -1.252 local terms energy: -76.761403 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -8.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -92.416495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.416495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.416495 (E_RNA) where: Base-Base interactions energy: -35.682 where: short stacking energy: -17.538 Base-Backbone interact. energy: -1.497 local terms energy: -55.237924 where: bonds (distance) C4'-P energy: -9.914 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: 2.632 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: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -326.704580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.704580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.704580 (E_RNA) where: Base-Base interactions energy: -232.846 where: short stacking energy: -84.846 Base-Backbone interact. energy: -0.206 local terms energy: -93.653280 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -21.334 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: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -317.176830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.176830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.176830 (E_RNA) where: Base-Base interactions energy: -226.581 where: short stacking energy: -79.543 Base-Backbone interact. energy: -0.224 local terms energy: -90.371170 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -19.544 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: 3, replica: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -277.220831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.220831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.220831 (E_RNA) where: Base-Base interactions energy: -188.771 where: short stacking energy: -82.942 Base-Backbone interact. energy: -0.027 local terms energy: -88.739392 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -21.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -306.122644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.122644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.122644 (E_RNA) where: Base-Base interactions energy: -214.799 where: short stacking energy: -90.883 Base-Backbone interact. energy: -0.050 local terms energy: -91.273024 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -23.807 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: 487 Temperature: 1.100000 Total energy: -244.520481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.520481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.520481 (E_RNA) where: Base-Base interactions energy: -164.652 where: short stacking energy: -76.508 Base-Backbone interact. energy: -0.030 local terms energy: -81.950384 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -19.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.112 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -239.656783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.656783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.656783 (E_RNA) where: Base-Base interactions energy: -161.575 where: short stacking energy: -72.603 Base-Backbone interact. energy: -0.052 local terms energy: -78.390886 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -14.316 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -21.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -226.358548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.358548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.358548 (E_RNA) where: Base-Base interactions energy: -149.939 where: short stacking energy: -64.952 Base-Backbone interact. energy: -0.321 local terms energy: -78.352296 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -13.540 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -11.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.254 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -232.293161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.293161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.293161 (E_RNA) where: Base-Base interactions energy: -160.384 where: short stacking energy: -63.522 Base-Backbone interact. energy: -0.217 local terms energy: -72.435534 where: bonds (distance) C4'-P energy: -12.129 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -18.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -230.927801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.927801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.927801 (E_RNA) where: Base-Base interactions energy: -148.351 where: short stacking energy: -66.776 Base-Backbone interact. energy: -2.639 local terms energy: -81.151802 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -20.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -93.555975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.555975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.555975 (E_RNA) where: Base-Base interactions energy: -36.061 where: short stacking energy: -34.942 Base-Backbone interact. energy: -0.456 local terms energy: -57.039004 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -6.179 tors. eta vs tors. theta energy: 0.249 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: 2 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -325.281743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.281743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.281743 (E_RNA) where: Base-Base interactions energy: -233.866 where: short stacking energy: -88.475 Base-Backbone interact. energy: 0.153 local terms energy: -91.569230 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -22.318 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: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -312.978669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.978669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.978669 (E_RNA) where: Base-Base interactions energy: -219.733 where: short stacking energy: -84.445 Base-Backbone interact. energy: -0.391 local terms energy: -92.855129 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: -18.977 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: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -305.622297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.622297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.622297 (E_RNA) where: Base-Base interactions energy: -218.130 where: short stacking energy: -89.666 Base-Backbone interact. energy: -0.442 local terms energy: -87.049896 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -13.160 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -21.916 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: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -272.472049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.472049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.472049 (E_RNA) where: Base-Base interactions energy: -185.757 where: short stacking energy: -71.860 Base-Backbone interact. energy: -0.277 local terms energy: -86.438926 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -24.821 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: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -251.110197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.110197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.110197 (E_RNA) where: Base-Base interactions energy: -162.339 where: short stacking energy: -62.823 Base-Backbone interact. energy: -1.455 local terms energy: -87.315990 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -16.718 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: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -230.453101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.453101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.453101 (E_RNA) where: Base-Base interactions energy: -150.563 where: short stacking energy: -75.972 Base-Backbone interact. energy: -0.509 local terms energy: -79.381232 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -14.764 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: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -249.583820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.583820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.583820 (E_RNA) where: Base-Base interactions energy: -162.688 where: short stacking energy: -76.171 Base-Backbone interact. energy: 0.403 local terms energy: -87.831334 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -18.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -222.980597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.980597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.980597 (E_RNA) where: Base-Base interactions energy: -147.698 where: short stacking energy: -62.361 Base-Backbone interact. energy: -0.096 local terms energy: -75.186602 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -11.136 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: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -230.106654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.106654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.106654 (E_RNA) where: Base-Base interactions energy: -152.557 where: short stacking energy: -66.102 Base-Backbone interact. energy: -0.116 local terms energy: -77.883381 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -15.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -86.701804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.701804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.701804 (E_RNA) where: Base-Base interactions energy: -27.004 where: short stacking energy: -23.010 Base-Backbone interact. energy: 0.250 local terms energy: -62.217438 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -0.796 tors. eta vs tors. theta energy: -7.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.269 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -319.416181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.416181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.416181 (E_RNA) where: Base-Base interactions energy: -226.277 where: short stacking energy: -85.816 Base-Backbone interact. energy: -0.252 local terms energy: -92.886431 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -14.401 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -23.486 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: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -305.612138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.612138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.612138 (E_RNA) where: Base-Base interactions energy: -209.507 where: short stacking energy: -87.688 Base-Backbone interact. energy: -0.550 local terms energy: -95.555122 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -24.408 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: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -315.204168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.204168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.204168 (E_RNA) where: Base-Base interactions energy: -226.332 where: short stacking energy: -87.956 Base-Backbone interact. energy: -0.636 local terms energy: -88.236882 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -26.245 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: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -252.952097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.952097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.952097 (E_RNA) where: Base-Base interactions energy: -176.671 where: short stacking energy: -71.219 Base-Backbone interact. energy: 0.041 local terms energy: -76.322158 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -11.535 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: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -256.954877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.954877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.954877 (E_RNA) where: Base-Base interactions energy: -166.916 where: short stacking energy: -72.979 Base-Backbone interact. energy: -0.197 local terms energy: -89.841805 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -20.644 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: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -250.414646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.414646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.414646 (E_RNA) where: Base-Base interactions energy: -162.940 where: short stacking energy: -75.329 Base-Backbone interact. energy: -0.105 local terms energy: -87.459808 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -13.675 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -18.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -240.192852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.192852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.192852 (E_RNA) where: Base-Base interactions energy: -156.087 where: short stacking energy: -66.820 Base-Backbone interact. energy: -0.086 local terms energy: -84.022347 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -20.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -218.721501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.721501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.721501 (E_RNA) where: Base-Base interactions energy: -140.601 where: short stacking energy: -65.842 Base-Backbone interact. energy: -0.396 local terms energy: -78.151103 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -15.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -239.506272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.506272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.506272 (E_RNA) where: Base-Base interactions energy: -165.542 where: short stacking energy: -62.660 Base-Backbone interact. energy: -0.477 local terms energy: -74.322198 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -14.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -87.772246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.772246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.772246 (E_RNA) where: Base-Base interactions energy: -40.671 where: short stacking energy: -20.158 Base-Backbone interact. energy: -0.073 local terms energy: -48.033590 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -9.192 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: 2.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -313.700026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.700026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.700026 (E_RNA) where: Base-Base interactions energy: -220.191 where: short stacking energy: -91.862 Base-Backbone interact. energy: -0.376 local terms energy: -93.133485 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -24.557 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: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -314.299721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.299721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.299721 (E_RNA) where: Base-Base interactions energy: -224.908 where: short stacking energy: -88.328 Base-Backbone interact. energy: -0.423 local terms energy: -88.967954 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -22.642 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: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -297.851916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.851916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.851916 (E_RNA) where: Base-Base interactions energy: -200.994 where: short stacking energy: -78.157 Base-Backbone interact. energy: -0.430 local terms energy: -96.428050 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -24.243 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: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -269.810195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.810195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.810195 (E_RNA) where: Base-Base interactions energy: -185.505 where: short stacking energy: -72.660 Base-Backbone interact. energy: -0.288 local terms energy: -84.017583 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -13.007 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -21.488 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: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -254.896342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.896342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.896342 (E_RNA) where: Base-Base interactions energy: -168.080 where: short stacking energy: -70.742 Base-Backbone interact. energy: -0.013 local terms energy: -87.080032 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -18.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -246.906531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.906531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.906531 (E_RNA) where: Base-Base interactions energy: -167.932 where: short stacking energy: -78.179 Base-Backbone interact. energy: -0.101 local terms energy: -78.873801 where: bonds (distance) C4'-P energy: -11.692 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -19.371 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: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -234.323695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.323695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.323695 (E_RNA) where: Base-Base interactions energy: -146.921 where: short stacking energy: -66.076 Base-Backbone interact. energy: -0.181 local terms energy: -87.417773 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -16.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -240.190473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.190473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.190473 (E_RNA) where: Base-Base interactions energy: -162.778 where: short stacking energy: -74.822 Base-Backbone interact. energy: -0.262 local terms energy: -77.743724 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -10.849 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: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -205.458067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.458067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.458067 (E_RNA) where: Base-Base interactions energy: -145.274 where: short stacking energy: -59.563 Base-Backbone interact. energy: 0.689 local terms energy: -60.872936 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -4.942 tors. eta vs tors. theta energy: -9.861 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: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -82.564414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.564414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.564414 (E_RNA) where: Base-Base interactions energy: -29.141 where: short stacking energy: -14.913 Base-Backbone interact. energy: -0.577 local terms energy: -52.846498 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -12.327 flat angles P-C4'-P energy: -6.392 tors. eta vs tors. theta energy: -1.531 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: 1, replica: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -324.610255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.610255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.610255 (E_RNA) where: Base-Base interactions energy: -223.412 where: short stacking energy: -96.311 Base-Backbone interact. energy: -1.313 local terms energy: -99.884281 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -26.763 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: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -319.214295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.214295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.214295 (E_RNA) where: Base-Base interactions energy: -226.112 where: short stacking energy: -87.805 Base-Backbone interact. energy: 2.746 local terms energy: -95.848528 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -22.448 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: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -299.603818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.603818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.603818 (E_RNA) where: Base-Base interactions energy: -207.540 where: short stacking energy: -79.828 Base-Backbone interact. energy: -0.620 local terms energy: -91.443889 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -23.522 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: 4, replica: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -266.708888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.708888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.708888 (E_RNA) where: Base-Base interactions energy: -176.394 where: short stacking energy: -88.713 Base-Backbone interact. energy: -0.379 local terms energy: -89.935767 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -23.516 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: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -252.192276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.192276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.192276 (E_RNA) where: Base-Base interactions energy: -165.668 where: short stacking energy: -73.406 Base-Backbone interact. energy: -0.388 local terms energy: -86.136642 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -19.735 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: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -258.789526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.789526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.789526 (E_RNA) where: Base-Base interactions energy: -169.373 where: short stacking energy: -80.194 Base-Backbone interact. energy: -0.011 local terms energy: -89.405584 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -24.053 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: 7, replica: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -236.598141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.598141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.598141 (E_RNA) where: Base-Base interactions energy: -163.241 where: short stacking energy: -79.223 Base-Backbone interact. energy: -0.039 local terms energy: -73.317854 where: bonds (distance) C4'-P energy: -9.689 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -3.351 tors. eta vs tors. theta energy: -21.375 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: 8, replica: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -240.507144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.507144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.507144 (E_RNA) where: Base-Base interactions energy: -160.879 where: short stacking energy: -71.872 Base-Backbone interact. energy: -0.202 local terms energy: -81.613558 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -18.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.188 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -219.644430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.644430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.644430 (E_RNA) where: Base-Base interactions energy: -132.792 where: short stacking energy: -50.262 Base-Backbone interact. energy: -0.133 local terms energy: -87.479703 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -13.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -108.180364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.180364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.180364 (E_RNA) where: Base-Base interactions energy: -39.229 where: short stacking energy: -32.863 Base-Backbone interact. energy: -0.107 local terms energy: -68.843994 where: bonds (distance) C4'-P energy: -10.441 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -9.167 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: 1, replica: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -314.783381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.783381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.783381 (E_RNA) where: Base-Base interactions energy: -223.541 where: short stacking energy: -88.470 Base-Backbone interact. energy: -0.063 local terms energy: -91.178776 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -21.596 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: 8 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -324.489086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.489086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.489086 (E_RNA) where: Base-Base interactions energy: -228.706 where: short stacking energy: -87.797 Base-Backbone interact. energy: -0.253 local terms energy: -95.529429 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -20.747 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: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -308.510817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.510817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.510817 (E_RNA) where: Base-Base interactions energy: -211.846 where: short stacking energy: -80.530 Base-Backbone interact. energy: -0.566 local terms energy: -96.098867 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -23.624 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: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -254.351839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.351839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.351839 (E_RNA) where: Base-Base interactions energy: -161.154 where: short stacking energy: -71.815 Base-Backbone interact. energy: -0.551 local terms energy: -92.647311 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -17.549 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: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -261.073374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.073374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.073374 (E_RNA) where: Base-Base interactions energy: -175.789 where: short stacking energy: -70.325 Base-Backbone interact. energy: 0.537 local terms energy: -85.977841 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -17.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -226.486114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.486114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.486114 (E_RNA) where: Base-Base interactions energy: -158.682 where: short stacking energy: -70.985 Base-Backbone interact. energy: -0.004 local terms energy: -67.800283 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -7.395 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: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -242.220910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.220910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.220910 (E_RNA) where: Base-Base interactions energy: -164.809 where: short stacking energy: -60.604 Base-Backbone interact. energy: -0.639 local terms energy: -76.773623 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -15.228 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: 8, replica: 7 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -207.094047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.094047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.094047 (E_RNA) where: Base-Base interactions energy: -133.757 where: short stacking energy: -54.986 Base-Backbone interact. energy: -0.524 local terms energy: -72.812699 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -10.619 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: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -222.309649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.309649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.309649 (E_RNA) where: Base-Base interactions energy: -142.389 where: short stacking energy: -63.412 Base-Backbone interact. energy: -0.152 local terms energy: -80.376021 where: bonds (distance) C4'-P energy: -12.655 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -17.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -90.178659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.178659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.178659 (E_RNA) where: Base-Base interactions energy: -34.051 where: short stacking energy: -28.275 Base-Backbone interact. energy: -0.809 local terms energy: -55.855621 where: bonds (distance) C4'-P energy: -11.107 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: 0.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -318.612083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.612083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.612083 (E_RNA) where: Base-Base interactions energy: -225.263 where: short stacking energy: -85.538 Base-Backbone interact. energy: -0.637 local terms energy: -92.712389 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -21.421 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: 8 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -330.369071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.369071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.369071 (E_RNA) where: Base-Base interactions energy: -225.126 where: short stacking energy: -91.740 Base-Backbone interact. energy: -0.320 local terms energy: -104.922709 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -24.628 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: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -296.121936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.121936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.121936 (E_RNA) where: Base-Base interactions energy: -208.168 where: short stacking energy: -80.942 Base-Backbone interact. energy: -0.400 local terms energy: -87.553080 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -19.929 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: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -280.384890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.384890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.384890 (E_RNA) where: Base-Base interactions energy: -189.080 where: short stacking energy: -81.538 Base-Backbone interact. energy: -0.612 local terms energy: -90.692858 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -25.263 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: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -256.230250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.230250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.230250 (E_RNA) where: Base-Base interactions energy: -177.766 where: short stacking energy: -81.782 Base-Backbone interact. energy: -0.617 local terms energy: -77.848022 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -10.220 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -18.837 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: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -244.427012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.427012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.427012 (E_RNA) where: Base-Base interactions energy: -163.757 where: short stacking energy: -68.142 Base-Backbone interact. energy: -0.726 local terms energy: -79.944799 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -13.047 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: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -236.894522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.894522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.894522 (E_RNA) where: Base-Base interactions energy: -154.354 where: short stacking energy: -71.760 Base-Backbone interact. energy: -2.090 local terms energy: -80.647643 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: -15.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -226.988040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.988040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.988040 (E_RNA) where: Base-Base interactions energy: -140.739 where: short stacking energy: -63.108 Base-Backbone interact. energy: -0.158 local terms energy: -86.091582 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -16.519 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: 9, replica: 7 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -186.561236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.561236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.561236 (E_RNA) where: Base-Base interactions energy: -109.856 where: short stacking energy: -44.554 Base-Backbone interact. energy: -0.191 local terms energy: -76.528895 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -9.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -92.039865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.039865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.039865 (E_RNA) where: Base-Base interactions energy: -28.170 where: short stacking energy: -27.385 Base-Backbone interact. energy: 1.531 local terms energy: -66.103551 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -1.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -334.866995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.866995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.866995 (E_RNA) where: Base-Base interactions energy: -232.879 where: short stacking energy: -96.839 Base-Backbone interact. energy: -0.066 local terms energy: -101.922356 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -27.010 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: 2, replica: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -315.559873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.559873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.559873 (E_RNA) where: Base-Base interactions energy: -227.149 where: short stacking energy: -90.741 Base-Backbone interact. energy: -0.099 local terms energy: -88.312167 where: bonds (distance) C4'-P energy: -10.978 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -25.095 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: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -288.333065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.333065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.333065 (E_RNA) where: Base-Base interactions energy: -196.136 where: short stacking energy: -81.906 Base-Backbone interact. energy: -0.123 local terms energy: -92.073939 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -19.443 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: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -314.763784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.763784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.763784 (E_RNA) where: Base-Base interactions energy: -225.066 where: short stacking energy: -86.384 Base-Backbone interact. energy: -0.382 local terms energy: -89.316059 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -19.569 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: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -259.256558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.256558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.256558 (E_RNA) where: Base-Base interactions energy: -171.677 where: short stacking energy: -79.492 Base-Backbone interact. energy: -0.001 local terms energy: -89.405915 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -17.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.828 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -247.666403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.666403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.666403 (E_RNA) where: Base-Base interactions energy: -157.863 where: short stacking energy: -70.310 Base-Backbone interact. energy: -0.177 local terms energy: -89.627076 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -16.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -241.584902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.584902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.584902 (E_RNA) where: Base-Base interactions energy: -162.403 where: short stacking energy: -72.152 Base-Backbone interact. energy: -0.088 local terms energy: -82.078629 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -13.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.986 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -228.382386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.382386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.382386 (E_RNA) where: Base-Base interactions energy: -153.896 where: short stacking energy: -63.548 Base-Backbone interact. energy: 0.038 local terms energy: -74.523900 where: bonds (distance) C4'-P energy: -11.363 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -12.954 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: 9, replica: 7 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -187.739262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.739262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.739262 (E_RNA) where: Base-Base interactions energy: -112.424 where: short stacking energy: -45.725 Base-Backbone interact. energy: -0.430 local terms energy: -75.271717 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -8.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -99.097750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.097750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.097750 (E_RNA) where: Base-Base interactions energy: -31.085 where: short stacking energy: -31.085 Base-Backbone interact. energy: -0.120 local terms energy: -69.353627 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -11.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -338.381847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.381847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.381847 (E_RNA) where: Base-Base interactions energy: -233.707 where: short stacking energy: -95.172 Base-Backbone interact. energy: -0.849 local terms energy: -103.825875 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -25.687 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: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -316.644967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.644967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.644967 (E_RNA) where: Base-Base interactions energy: -218.932 where: short stacking energy: -79.870 Base-Backbone interact. energy: -0.249 local terms energy: -97.463973 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -23.266 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: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -264.358578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.358578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.358578 (E_RNA) where: Base-Base interactions energy: -175.935 where: short stacking energy: -78.993 Base-Backbone interact. energy: -0.052 local terms energy: -90.192486 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -17.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.821 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -286.030687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.030687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.030687 (E_RNA) where: Base-Base interactions energy: -205.292 where: short stacking energy: -72.393 Base-Backbone interact. energy: -0.695 local terms energy: -80.044342 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -17.280 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: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -252.892283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.892283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.892283 (E_RNA) where: Base-Base interactions energy: -160.263 where: short stacking energy: -75.661 Base-Backbone interact. energy: -0.121 local terms energy: -92.507619 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -19.540 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: 9 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -244.828058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.828058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.828058 (E_RNA) where: Base-Base interactions energy: -160.742 where: short stacking energy: -76.580 Base-Backbone interact. energy: -0.190 local terms energy: -84.402916 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -20.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -229.995259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.995259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.995259 (E_RNA) where: Base-Base interactions energy: -148.832 where: short stacking energy: -67.028 Base-Backbone interact. energy: -0.354 local terms energy: -80.809879 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -14.933 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: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -224.924711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.924711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.924711 (E_RNA) where: Base-Base interactions energy: -146.795 where: short stacking energy: -61.322 Base-Backbone interact. energy: -0.072 local terms energy: -78.069556 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -11.725 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: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -218.636833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.636833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.636833 (E_RNA) where: Base-Base interactions energy: -147.110 where: short stacking energy: -61.034 Base-Backbone interact. energy: 2.784 local terms energy: -74.679891 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -11.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -146.135091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.135091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.135091 (E_RNA) where: Base-Base interactions energy: -80.894 where: short stacking energy: -42.539 Base-Backbone interact. energy: -0.104 local terms energy: -65.137201 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -7.792 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: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -325.511353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.511353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.511353 (E_RNA) where: Base-Base interactions energy: -227.229 where: short stacking energy: -86.776 Base-Backbone interact. energy: 0.085 local terms energy: -98.366862 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -19.085 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: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -329.159020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.159020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.159020 (E_RNA) where: Base-Base interactions energy: -230.507 where: short stacking energy: -92.565 Base-Backbone interact. energy: -0.246 local terms energy: -98.406384 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -25.714 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: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -304.516629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.516629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.516629 (E_RNA) where: Base-Base interactions energy: -217.280 where: short stacking energy: -83.210 Base-Backbone interact. energy: -0.061 local terms energy: -87.267298 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -19.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -254.462265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.462265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.462265 (E_RNA) where: Base-Base interactions energy: -166.394 where: short stacking energy: -71.773 Base-Backbone interact. energy: -0.145 local terms energy: -87.923526 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -15.000 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: 6 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -249.680580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.680580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.680580 (E_RNA) where: Base-Base interactions energy: -165.239 where: short stacking energy: -80.204 Base-Backbone interact. energy: -0.083 local terms energy: -84.358417 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -19.163 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: 6, replica: 9 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -233.820895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.820895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.820895 (E_RNA) where: Base-Base interactions energy: -156.985 where: short stacking energy: -71.426 Base-Backbone interact. energy: -0.116 local terms energy: -77.052385 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -13.951 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: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -237.804763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.804763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.804763 (E_RNA) where: Base-Base interactions energy: -157.325 where: short stacking energy: -71.507 Base-Backbone interact. energy: -0.091 local terms energy: -80.388724 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -19.644 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: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -236.493342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.493342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.493342 (E_RNA) where: Base-Base interactions energy: -159.894 where: short stacking energy: -61.625 Base-Backbone interact. energy: 0.292 local terms energy: -77.387058 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -15.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -208.788002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.788002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.788002 (E_RNA) where: Base-Base interactions energy: -128.686 where: short stacking energy: -54.935 Base-Backbone interact. energy: -0.008 local terms energy: -80.093526 where: bonds (distance) C4'-P energy: -11.685 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -15.515 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: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -91.460753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.460753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.460753 (E_RNA) where: Base-Base interactions energy: -29.893 where: short stacking energy: -21.621 Base-Backbone interact. energy: -1.323 local terms energy: -60.385663 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -4.948 tors. eta vs tors. theta energy: 0.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -332.023912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.023912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.023912 (E_RNA) where: Base-Base interactions energy: -231.375 where: short stacking energy: -88.787 Base-Backbone interact. energy: -0.685 local terms energy: -99.964088 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -23.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -309.093259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.093259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.093259 (E_RNA) where: Base-Base interactions energy: -215.885 where: short stacking energy: -82.269 Base-Backbone interact. energy: -0.123 local terms energy: -93.084545 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -23.698 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: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -315.624261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.624261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.624261 (E_RNA) where: Base-Base interactions energy: -228.405 where: short stacking energy: -89.862 Base-Backbone interact. energy: -0.111 local terms energy: -87.108635 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -23.930 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: 4, replica: 6 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -250.027057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.027057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.027057 (E_RNA) where: Base-Base interactions energy: -163.391 where: short stacking energy: -70.182 Base-Backbone interact. energy: -0.034 local terms energy: -86.602213 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -13.835 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: 5, replica: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -248.055531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.055531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.055531 (E_RNA) where: Base-Base interactions energy: -165.238 where: short stacking energy: -73.722 Base-Backbone interact. energy: -0.591 local terms energy: -82.226347 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -21.066 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: 9 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -244.513110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.513110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.513110 (E_RNA) where: Base-Base interactions energy: -159.670 where: short stacking energy: -72.561 Base-Backbone interact. energy: 0.989 local terms energy: -85.831925 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -19.660 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: 7, replica: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -236.285084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.285084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.285084 (E_RNA) where: Base-Base interactions energy: -155.176 where: short stacking energy: -70.710 Base-Backbone interact. energy: -0.009 local terms energy: -85.563579 where: bonds (distance) C4'-P energy: -10.241 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -18.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.463 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -226.251048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.251048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.251048 (E_RNA) where: Base-Base interactions energy: -154.123 where: short stacking energy: -70.531 Base-Backbone interact. energy: -0.179 local terms energy: -72.985898 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -14.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -218.967892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.967892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.967892 (E_RNA) where: Base-Base interactions energy: -144.204 where: short stacking energy: -62.966 Base-Backbone interact. energy: 0.173 local terms energy: -77.021068 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -8.364 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: 2.085 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -93.664400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.664400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.664400 (E_RNA) where: Base-Base interactions energy: -28.749 where: short stacking energy: -27.352 Base-Backbone interact. energy: 0.288 local terms energy: -65.630393 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -4.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -323.918166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.918166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.918166 (E_RNA) where: Base-Base interactions energy: -237.490 where: short stacking energy: -99.639 Base-Backbone interact. energy: 0.617 local terms energy: -87.114349 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -22.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -318.339130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.339130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.339130 (E_RNA) where: Base-Base interactions energy: -227.781 where: short stacking energy: -88.226 Base-Backbone interact. energy: -0.110 local terms energy: -90.448651 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -18.031 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: 3, replica: 8 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -305.363617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.363617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.363617 (E_RNA) where: Base-Base interactions energy: -217.622 where: short stacking energy: -78.857 Base-Backbone interact. energy: -0.314 local terms energy: -87.427761 where: bonds (distance) C4'-P energy: -7.865 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -22.979 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: 4, replica: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -245.603530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.603530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.603530 (E_RNA) where: Base-Base interactions energy: -152.276 where: short stacking energy: -60.901 Base-Backbone interact. energy: -0.088 local terms energy: -93.239018 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -15.594 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: 5, replica: 3 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -241.840135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.840135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.840135 (E_RNA) where: Base-Base interactions energy: -158.935 where: short stacking energy: -71.235 Base-Backbone interact. energy: 2.016 local terms energy: -84.976114 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -15.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -256.749090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.749090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.749090 (E_RNA) where: Base-Base interactions energy: -164.182 where: short stacking energy: -75.705 Base-Backbone interact. energy: -0.192 local terms energy: -92.653134 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -25.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -239.787558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.787558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.787558 (E_RNA) where: Base-Base interactions energy: -162.881 where: short stacking energy: -72.464 Base-Backbone interact. energy: -0.374 local terms energy: -77.583072 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -10.062 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -20.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -235.197035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.197035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.197035 (E_RNA) where: Base-Base interactions energy: -153.560 where: short stacking energy: -73.551 Base-Backbone interact. energy: -0.284 local terms energy: -81.364772 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -19.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -209.187226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.187226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.187226 (E_RNA) where: Base-Base interactions energy: -141.755 where: short stacking energy: -63.321 Base-Backbone interact. energy: -0.104 local terms energy: -67.859434 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -11.840 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -6.349 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: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -93.385589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.385589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.385589 (E_RNA) where: Base-Base interactions energy: -41.816 where: short stacking energy: -26.307 Base-Backbone interact. energy: -0.430 local terms energy: -51.140210 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -12.301 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: 0.188 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: 1, replica: 2 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -326.211841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.211841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.211841 (E_RNA) where: Base-Base interactions energy: -228.842 where: short stacking energy: -99.995 Base-Backbone interact. energy: -0.719 local terms energy: -97.942731 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -27.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -310.894305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.894305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.894305 (E_RNA) where: Base-Base interactions energy: -204.625 where: short stacking energy: -82.722 Base-Backbone interact. energy: -1.112 local terms energy: -105.157578 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -25.126 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: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -323.024836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.024836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.024836 (E_RNA) where: Base-Base interactions energy: -220.809 where: short stacking energy: -88.964 Base-Backbone interact. energy: -0.378 local terms energy: -101.838451 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -26.145 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: 4, replica: 6 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -259.383557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.383557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.383557 (E_RNA) where: Base-Base interactions energy: -180.484 where: short stacking energy: -76.238 Base-Backbone interact. energy: -0.051 local terms energy: -79.369640 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -15.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -262.138305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.138305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.138305 (E_RNA) where: Base-Base interactions energy: -175.661 where: short stacking energy: -79.988 Base-Backbone interact. energy: -0.120 local terms energy: -90.141407 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -19.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.784 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -248.511282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.511282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.511282 (E_RNA) where: Base-Base interactions energy: -160.942 where: short stacking energy: -70.478 Base-Backbone interact. energy: 0.328 local terms energy: -87.896700 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -15.434 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: 7, replica: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -234.149738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.149738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.149738 (E_RNA) where: Base-Base interactions energy: -168.247 where: short stacking energy: -76.531 Base-Backbone interact. energy: -0.395 local terms energy: -65.507671 where: bonds (distance) C4'-P energy: -7.649 bonds (distance) P-C4' energy: -13.090 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -6.983 tors. eta vs tors. theta energy: -20.836 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: 1 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -241.078560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.078560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.078560 (E_RNA) where: Base-Base interactions energy: -156.928 where: short stacking energy: -68.918 Base-Backbone interact. energy: -0.187 local terms energy: -83.963667 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -19.042 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: 9, replica: 4 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -233.291306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.291306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.291306 (E_RNA) where: Base-Base interactions energy: -156.947 where: short stacking energy: -69.286 Base-Backbone interact. energy: 1.364 local terms energy: -77.707978 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -13.373 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -17.149 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: 10, replica: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -95.068407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.068407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.068407 (E_RNA) where: Base-Base interactions energy: -44.758 where: short stacking energy: -29.159 Base-Backbone interact. energy: 2.706 local terms energy: -53.385172 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: 0.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -319.167562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.167562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.167562 (E_RNA) where: Base-Base interactions energy: -219.161 where: short stacking energy: -89.632 Base-Backbone interact. energy: 0.888 local terms energy: -101.896890 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -24.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -314.731375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.731375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.731375 (E_RNA) where: Base-Base interactions energy: -220.290 where: short stacking energy: -84.154 Base-Backbone interact. energy: 1.161 local terms energy: -95.602036 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -22.158 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: 3, replica: 8 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -322.595253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.595253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.595253 (E_RNA) where: Base-Base interactions energy: -223.675 where: short stacking energy: -87.616 Base-Backbone interact. energy: -0.109 local terms energy: -98.811611 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -10.672 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: 4, replica: 6 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -279.308472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.308472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.308472 (E_RNA) where: Base-Base interactions energy: -187.993 where: short stacking energy: -74.710 Base-Backbone interact. energy: -0.092 local terms energy: -91.223614 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -18.411 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: 5, replica: 3 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -251.130607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.130607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.130607 (E_RNA) where: Base-Base interactions energy: -161.950 where: short stacking energy: -78.722 Base-Backbone interact. energy: -0.002 local terms energy: -89.178268 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -13.246 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: 6, replica: 7 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -252.737106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.737106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.737106 (E_RNA) where: Base-Base interactions energy: -164.537 where: short stacking energy: -71.843 Base-Backbone interact. energy: -0.784 local terms energy: -87.415514 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -13.666 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: 9 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -221.681888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.681888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.681888 (E_RNA) where: Base-Base interactions energy: -143.076 where: short stacking energy: -53.898 Base-Backbone interact. energy: -0.238 local terms energy: -78.368388 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -7.823 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: 8, replica: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -213.822067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.822067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.822067 (E_RNA) where: Base-Base interactions energy: -143.409 where: short stacking energy: -57.002 Base-Backbone interact. energy: -0.195 local terms energy: -72.121610 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -11.400 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -6.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.903 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -259.936996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.936996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.936996 (E_RNA) where: Base-Base interactions energy: -165.826 where: short stacking energy: -78.807 Base-Backbone interact. energy: 0.076 local terms energy: -94.788723 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -25.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -97.087660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.087660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.087660 (E_RNA) where: Base-Base interactions energy: -35.736 where: short stacking energy: -35.219 Base-Backbone interact. energy: -0.879 local terms energy: -60.473341 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -12.050 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -0.969 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: 2 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -328.228970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.228970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.228970 (E_RNA) where: Base-Base interactions energy: -226.757 where: short stacking energy: -92.696 Base-Backbone interact. energy: -0.155 local terms energy: -101.404047 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -24.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -326.697905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.697905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.697905 (E_RNA) where: Base-Base interactions energy: -228.465 where: short stacking energy: -88.696 Base-Backbone interact. energy: -0.895 local terms energy: -97.338195 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -25.135 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: 3, replica: 5 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -309.494089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.494089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.494089 (E_RNA) where: Base-Base interactions energy: -218.263 where: short stacking energy: -86.385 Base-Backbone interact. energy: 1.011 local terms energy: -93.910471 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -22.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.669 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -254.707766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.707766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.707766 (E_RNA) where: Base-Base interactions energy: -166.844 where: short stacking energy: -74.675 Base-Backbone interact. energy: -0.019 local terms energy: -89.889514 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -19.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.044 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -264.180397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.180397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.180397 (E_RNA) where: Base-Base interactions energy: -181.130 where: short stacking energy: -75.631 Base-Backbone interact. energy: -0.503 local terms energy: -83.017643 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -5.420 tors. eta vs tors. theta energy: -19.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -246.512520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.512520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.512520 (E_RNA) where: Base-Base interactions energy: -165.258 where: short stacking energy: -72.162 Base-Backbone interact. energy: -0.012 local terms energy: -81.242437 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -14.483 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: 7, replica: 9 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -217.861250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.861250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.861250 (E_RNA) where: Base-Base interactions energy: -146.906 where: short stacking energy: -65.105 Base-Backbone interact. energy: -0.444 local terms energy: -70.510843 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -9.539 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: 8, replica: 4 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -230.112520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.112520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.112520 (E_RNA) where: Base-Base interactions energy: -157.749 where: short stacking energy: -70.114 Base-Backbone interact. energy: -0.018 local terms energy: -73.202605 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -11.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -206.240660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.240660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.240660 (E_RNA) where: Base-Base interactions energy: -134.964 where: short stacking energy: -52.953 Base-Backbone interact. energy: -0.011 local terms energy: -75.140810 where: bonds (distance) C4'-P energy: -12.561 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -14.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.876 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -94.446171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.446171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.446171 (E_RNA) where: Base-Base interactions energy: -33.601 where: short stacking energy: -30.487 Base-Backbone interact. energy: -0.249 local terms energy: -60.596028 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -6.706 tors. eta vs tors. theta energy: -1.464 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) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 25462323 moves confirmed later: 30242446 all moves confirmed: 55704769 percent of confirmed moves: 6.963096 current total energy: -304.894908 recalc. total energy: -304.894908 replica 8 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 13651879 moves confirmed later: 14414446 all moves confirmed: 28066325 percent of confirmed moves: 3.508291 current total energy: -282.478755 recalc. total energy: -282.478755 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 18732948 moves confirmed later: 21416790 all moves confirmed: 40149738 percent of confirmed moves: 5.018717 current total energy: -274.614434 recalc. total energy: -274.614434 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 20943982 moves confirmed later: 24310452 all moves confirmed: 45254434 percent of confirmed moves: 5.656804 current total energy: -202.328868 recalc. total energy: -202.328868 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 20347403 moves confirmed later: 23536628 all moves confirmed: 43884031 percent of confirmed moves: 5.485504 current total energy: -228.202768 recalc. total energy: -228.202768 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 23171340 moves confirmed later: 27247658 all moves confirmed: 50418998 percent of confirmed moves: 6.302375 current total energy: -165.842387 recalc. total energy: -165.842387 replica 4 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 21603087 moves confirmed later: 25195696 all moves confirmed: 46798783 percent of confirmed moves: 5.849848 current total energy: -169.857699 recalc. total energy: -169.857699 replica 9 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 22302406 moves confirmed later: 26094241 all moves confirmed: 48396647 percent of confirmed moves: 6.049581 current total energy: -182.772977 recalc. total energy: -182.772977 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 22058617 moves confirmed later: 25769513 all moves confirmed: 47828130 percent of confirmed moves: 5.978516 current total energy: -150.879315 recalc. total energy: -150.879315 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 23958258 moves confirmed later: 28281751 all moves confirmed: 52240009 percent of confirmed moves: 6.530001 current total energy: -42.185839 recalc. total energy: -42.185839 out arg RESULTS//1/wobble_2-695ac9a7_01 Time of doing 8000000 iterations: 3629.759 seconds